# HG changeset patch # User guerler # Date 1603861916 0 # Node ID c790d25086dc6c936640b71438bd89939fca8dbe # Parent 16eb2acaaa20873b692a9920f4c8a477eaa76e73 "planemo upload commit b0ede77caf410ab69043d33a44e190054024d340-dirty" diff -r 16eb2acaaa20 -r c790d25086dc Makefile --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/Makefile Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,3 @@ +all: + g++ -O3 -ffast-math -lm -o build/TMalign spring_package/tmalign/TMalign.cpp + cc -O3 -o build/pulchra spring_package/pulchra/pulchra.c spring_package/pulchra/pulchra_data.c -lm \ No newline at end of file diff -r 16eb2acaaa20 -r c790d25086dc build/TMalign Binary file build/TMalign has changed diff -r 16eb2acaaa20 -r c790d25086dc build/pulchra Binary file build/pulchra has changed diff -r 16eb2acaaa20 -r c790d25086dc spring_minz.py --- a/spring_minz.py Sat Oct 24 17:48:06 2020 +0000 +++ b/spring_minz.py Wed Oct 28 05:11:56 2020 +0000 @@ -3,77 +3,118 @@ import os def main(args): - names = [] - with open(args.list) as file: + inputs = set() + with open(args.inputlist) as file: for index, line in enumerate(file): - names.append(line.strip()) - print ("Loaded %s names from `%s`." % (len(names), args.list)) - crossreference = {} + name = line.strip() + inputs.add(name) + print ("Loaded %s input names from `%s`." % (len(inputs), args.inputlist)) + targets = set() + duplicates = 0 + with open(args.targetlist) as file: + for index, line in enumerate(file): + name = line.strip() + targets.add(name) + if name in inputs: + duplicates = duplicates + 1 + print ("Loaded %s target names from `%s`." % (len(targets), args.targetlist)) + crossReference = dict() with open(args.crossreference) as file: for index, line in enumerate(file): columns = line.split() core = columns[0] partner = columns[-1] - if core not in crossreference: - crossreference[core] = [] - crossreference[core].append(partner) + if core not in crossReference: + crossReference[core] = [] + crossReference[core].append(partner) print ("Loaded cross reference from `%s`." % args.crossreference) - toptarget, targets = get_template_scores(args.target, args.minscore, args.idx) - interactions = [] - if not targets: - print("No targets found `%s`" % args.target) + interactions = dict() + for targetName in targets: + targetDirectory = args.targetpath.rstrip("/") + targetFile = "%s/%s" % (targetDirectory, targetName) + matchScores(targetFile=targetFile, + targetName=targetName, + inputs=inputs, + inputPath=args.inputpath, + crossReference=crossReference, + minScore=args.minscore, + idLength=args.idx, + interactions=interactions) + if duplicates == len(targets): + for inputName in inputs: + inputDirectory = args.inputpath.rstrip("/") + inputFile = "%s/%s" % (inputDirectory, inputName) + matchScores(targetFile=inputFile, + targetName=inputName, + inputs=targets, + inputPath=args.targetpath, + crossReference=crossReference, + minScore=args.minscore, + idLength=args.idx, + interactions=interactions) + interactions = sorted(interactions.values(), key=lambda item: item["minZ"], reverse=True) + with open(args.output, 'w') as output_file: + for entry in interactions: + output_file.write("%s\t%s\t%s\t%s\n" % (entry["targetName"], entry["inputName"], entry["minZ"], entry["minInfo"])) + +def matchScores(targetFile, targetName, inputs, inputPath, crossReference, minScore, idLength, interactions): + targetTop, targetHits = getTemplateScores(targetFile, minScore, idLength) + if not targetHits: + print("No targets found `%s`" % targetFile) else: - print ("Loaded target scores from `%s`." % args.target) - for name in names: - input_directory = args.inputs.rstrip("/") - input_file = "%s/%s" % (input_directory, name) - toptemplate, templates = get_template_scores(input_file, args.minscore, args.idx) - minz = 0 - mint = "" - for t in targets: - if t in crossreference: - partners = crossreference[t] + print ("Loaded target scores from `%s`." % targetFile) + for inputName in inputs: + inputDirectory = inputPath.rstrip("/") + inputFile = "%s/%s" % (inputDirectory, inputName) + inputTop, inputHits = getTemplateScores(inputFile, minScore, idLength) + minZ = 0 + minInfo = "" + for t in targetHits: + if t in crossReference: + partners = crossReference[t] for p in partners: - if p in templates: - score = min(targets[t], templates[p]) - if score > minz: - minz = score - mint = "%s\t%s\t%s\t%s" % (toptarget, toptemplate, t, p) - if minz > args.minscore: - interactions.append((name, minz, mint)) - print("Predicting: %s, min-Z: %s, templates: %s" % (name, minz, mint)) - interactions.sort(key=lambda tup: tup[1], reverse=True) - with open(args.output, 'a+') as output_file: - for i in interactions: - output_file.write("%s\t%s\t%s\t%s\n" % (args.name, i[0], i[1], i[2])) + if p in inputHits: + score = min(targetHits[t], inputHits[p]) + if score > minZ: + minZ = score + minInfo = "%s\t%s\t%s\t%s" % (targetTop, inputTop, t, p) + if minZ > minScore: + if targetName > inputName: + interactionKey = "%s_%s_%s" % (targetName, inputName, minZ) + else: + interactionKey = "%s_%s_%s" % (inputName, targetName, minZ) + if interactionKey not in interactions: + interactions[interactionKey] = dict(targetName=targetName, inputName=inputName, minZ=minZ, minInfo=minInfo) + print("Predicting: %s, min-Z: %s, templates: %s" % (inputName, minZ, minInfo)) + return interactions -def get_template_scores(hhr_file, min_score, identifier_length): - result = {} - toptemplate = None - identifier_length = identifier_length + 4 - if os.path.isfile(hhr_file): - with open(hhr_file) as file: +def getTemplateScores(hhrFile, minScore, identifierLength): + result = dict() + topTemplate = None + identifierLength = identifierLength + 4 + if os.path.isfile(hhrFile): + with open(hhrFile) as file: for index, line in enumerate(file): if index > 8: if not line.strip(): break - template_id = line[4:identifier_length] - template_score = float(line[57:63]) - if template_score > min_score: - if toptemplate is None: - toptemplate = template_id - result[template_id] = template_score - return toptemplate, result + templateId = line[4:identifierLength] + templateScore = float(line[57:63]) + if templateScore > minScore: + if topTemplate is None: + topTemplate = templateId + result[templateId] = templateScore + return topTemplate, result if __name__ == "__main__": parser = argparse.ArgumentParser(description='This script identifies interactions by detecting matching HH-search results.') - parser.add_argument('-t', '--target', help='HHR target file result', required=True) - parser.add_argument('-n', '--name', help='HHR target name', required=True) + parser.add_argument('-il', '--inputlist', help='Text file containing identifiers.', required=True) + parser.add_argument('-ip', '--inputpath', help='Directory containing `hhr` files', required=True) + parser.add_argument('-tl', '--targetlist', help='Text file containing identifiers.', required=True) + parser.add_argument('-tp', '--targetpath', help='Directory containing `hhr` files', required=True) parser.add_argument('-c', '--crossreference', help='Cross Reference index file', required=True) parser.add_argument('-x', '--idx', help='Length of identifier', type=int, default=6) - parser.add_argument('-l', '--list', help='Text file containing identifiers.', required=True) - parser.add_argument('-i', '--inputs', help='Directory containing `hhr` files', required=True) - parser.add_argument('-o', '--output', help='Output file containing min-Z scores`', required=True) + parser.add_argument('-o', '--output', help='Output file containing min-Z scores', required=True) parser.add_argument('-m', '--minscore', help='min-Z score threshold', type=int, default=10) args = parser.parse_args() main(args) \ No newline at end of file diff -r 16eb2acaaa20 -r c790d25086dc spring_minz.xml --- a/spring_minz.xml Sat Oct 24 17:48:06 2020 +0000 +++ b/spring_minz.xml Wed Oct 28 05:11:56 2020 +0000 @@ -7,10 +7,12 @@ link '${str(input)}' 'inputs/${input.element_identifier}' && echo '${input.element_identifier}' >> 'input_list' && #end for + mkdir -p targets && #for target in $targets - python3 '$__tool_directory__/spring_minz.py' -m '$minscore' -t '${str(target)}' -n '${target.element_identifier}' -c '$crossreference' -x '$idx' -o '$output' -l input_list -i inputs && + link '${str(target)}' 'targets/${target.element_identifier}' && + echo '${target.element_identifier}' >> 'target_list' && #end for - echo 0 + python3 '$__tool_directory__/spring_minz.py' -il input_list -ip inputs -tl target_list -tp targets -m '$minscore' -c '$crossreference' -x '$idx' -o '$output' ]]> @@ -73,8 +75,7 @@ diff -r 16eb2acaaa20 -r c790d25086dc spring_model.py --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_model.py Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,105 @@ +#! /usr/bin/env python3 +import argparse +import os + +from spring_package.Alignment import Alignment +from spring_package.Energy import Energy +from spring_package.Molecule import Molecule + +def buildModel(resultFile, templateFile, chainName, outputName): + template = Molecule(templateFile) + if chainName not in template.calpha: + raise Exception("Chain not found in template [%s]" % chainName) + chain = template.calpha[chainName] + alignment = Alignment(resultFile) + alignment.createModel(chain) + template.saveChain(chainName, outputName) + os.system("./build/pulchra %s" % outputName) + +def TMalign(fileA, fileB): + baseA = os.path.basename(fileA) + baseB = os.path.basename(fileB) + baseA = os.path.splitext(baseA)[0] + baseB = os.path.splitext(baseB)[0] + tmName = "temp/tmalign.%s.%s" % (baseA, baseB) + os.system("build/TMalign %s %s -m %s.mat > %s.out" % (fileA, fileB, tmName, tmName)) + rotmat = list() + with open("%s.mat" % tmName) as file: + line = next(file) + line = next(file) + for i in range(3): + line = next(file) + rotmatLine = line[1:].split() + rotmatLine = list(map(lambda x: float(x), rotmatLine)) + rotmatLine = [rotmatLine[1], rotmatLine[2], rotmatLine[3], rotmatLine[0]] + rotmat.append(rotmatLine) + with open("%s.out" % tmName) as file: + for i in range(14): + line = next(file) + try: + tmscore = float(line[9:17]) + line = next(file) + tmscore = max(tmscore, float(line[9:17])) + except: + raise Exception("TMalign::Failed to retrieve TMscore.") + molecule = Molecule(fileA) + for atom in molecule.atoms: + molecule.applyMatrix(atom, rotmat) + return tmscore, molecule + +def main(args): + os.system("mkdir -p temp") + os.system("rm -f temp/*.*") + buildModel(args.a_result, args.a_template, args.a_chain, "temp/monomerA.pdb") + buildModel(args.b_result, args.b_template, args.b_chain, "temp/monomerB.pdb") + interfaceEnergy = Energy() + templateMolecule = Molecule(args.template) + modelCount = 0 + for biomolNumber in range(len(templateMolecule.rotmat.keys())): + os.system("rm -f temp/template*.pdb") + if biomolNumber == 0: + bioMolecule = templateMolecule + else: + bioMolecule = templateMolecule.createUnit(biomolNumber) + if len(bioMolecule.calpha.keys()) > 1 and args.template_core in bioMolecule.calpha: + for chainName in bioMolecule.calpha.keys(): + bioMolecule.saveChain(chainName, "temp/template%s.pdb" % chainName) + coreTMscore, coreMolecule = TMalign("temp/monomerA.rebuilt.pdb", "temp/template%s.pdb" % args.template_core) + maxScore = -9999 + maxMolecule = None + for chainName in bioMolecule.calpha.keys(): + if chainName != args.template_core and len(bioMolecule.calpha[chainName]) > 0: + print("Evaluating chain %s..." % chainName) + try: + partnerTMscore, partnerMolecule = TMalign("temp/monomerB.rebuilt.pdb", "temp/template%s.pdb" % chainName) + except: + continue + minTM = min(coreTMscore, partnerTMscore) + print("min-TMscore: %5.5f" % minTM) + energy = interfaceEnergy.get(coreMolecule, partnerMolecule) + print("Interaction: %5.5f" % energy) + springScore = minTM * args.wtm - energy * args.wenergy + print("SpringScore: %5.5f" % springScore) + if springScore > maxScore: + maxMolecule = partnerMolecule + modelName = "temp/model%s_%s.pdb" % (modelCount, chainName) + coreMolecule.save(modelName, chainName="A") + maxMolecule.save(modelName, chainName="B", append=True) + modelCount = modelCount + 1 + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Create a 3D model from HH-search results.') + parser.add_argument('-ar', '--a_result', help='First HHR target file result', required=True) + parser.add_argument('-ac', '--a_chain', help='First template chain name', required=True) + parser.add_argument('-at', '--a_template', help='First template PDB', required=True) + parser.add_argument('-br', '--b_result', help='Second HHR target file result', required=True) + parser.add_argument('-bc', '--b_chain', help='Second structure chain name', required=True) + parser.add_argument('-bt', '--b_template', help='Second template PDB', required=True) + parser.add_argument('-ts', '--template', help='Structure template', required=True) + parser.add_argument('-tc', '--template_core', help='Core template chain name', required=True) + parser.add_argument('-o', '--output', help='Output PDB file', required=False) + parser.add_argument('-wt', '--wtm', help='Weight TM-score', type=float, default=12.4, required=False) + parser.add_argument('-we', '--wenergy', help='Weight Energy term', type=float, default=-0.2, required=False) + args = parser.parse_args() + main(args) + \ No newline at end of file diff -r 16eb2acaaa20 -r c790d25086dc spring_model_line.py --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_model_line.py Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,16 @@ +#! /usr/bin/env python3 +import argparse +import os + +def main(args): + os.system("mkdir -p temp") + line = args.line.split() + + os.system("./spring_model.py -ar ../../spring.db/covid_hhr/nsp13.fasta.txt -ac B -at ../../spring.db/files/6jyt.pdb -br ../../spring.db/human_hhr/sp\|P51530\|DNA2_HUMAN.fasta.txt -bc A -bt ../../spring.db/files/5ean.pdb -ts ../../spring.db/files/6jyt.pdb -tc B") + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Create a 3D model from HH-search results (from single line parameter).') + parser.add_argument('-l', '--line', help='Space separated single-line parameter (Query Target Z-min QueryTemplate TargetTemplate ComplexTemplate', required=True) + args = parser.parse_args() + main(args) + \ No newline at end of file diff -r 16eb2acaaa20 -r c790d25086dc spring_package/Alignment.py --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_package/Alignment.py Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,110 @@ +from Bio import pairwise2 + +class Alignment: + def __init__(self, fileName): + self.queryName = None + self.queryStart = list() + self.queryAlignment = list() + self.templateName = None + self.templateStart = list() + self.templateAlignment = list() + self.readFile(fileName) + + def readFile(self, fileName): + with open(fileName) as file: + for index, line in enumerate(file): + cols = line.split() + if len(cols) > 1 and cols[0] == "Query": + self.queryName = cols[1].split()[0][0:14] + if len(cols) > 1 and cols[0].startswith(">"): + self.templateName = cols[0][1:] + if self.queryName and self.templateName: + if len(cols) > 2: + if cols[0] == "Q" and cols[1] == self.queryName: + self.queryStart.append(self.getStart(cols[2])) + self.queryAlignment.append(cols[3]) + if cols[0] == "T" and cols[1] == self.templateName: + self.templateStart.append(self.getStart(cols[2])) + self.templateAlignment.append(cols[3]) + if len(cols) > 1 and cols[0] == "No" and cols[1] == "2": + break + + def createModel(self, templateChain): + hhrMapping = self.mapSequence(templateChain) + previousResidue = dict() + for residueNumber in templateChain: + templateResidue = templateChain[residueNumber]["residue"] + previousResidue[residueNumber] = templateResidue + templateChain[residueNumber]["residue"] = None + tCount = 0 + for i in range(len(self.templateAlignment)): + templateSequence = self.templateAlignment[i] + querySequence = self.queryAlignment[i] + queryStart = self.queryStart[i] + n = len(querySequence) + qCount = 0 + for j in range(n): + qs = querySequence[j] + ts = templateSequence[j] + rs = hhrMapping[tCount] + if rs != "-" and qs != "-" and ts != "-": + residueNumber = rs + if residueNumber in templateChain: + pr = previousResidue[residueNumber] + if pr != self.toThreeAmino(ts): + print ("Warning: Ignoring mismatching residue [%s != %s]." % (pr, self.toThreeAmino(ts))) + templateChain[residueNumber]["residue"] = self.toThreeAmino(qs) + templateChain[residueNumber]["residueNumber"] = queryStart + qCount + else: + print ("Warning: Skipping missing residue [%s]." % residueNumber) + if qs != "-": + qCount = qCount + 1 + if ts != "-": + tCount = tCount + 1 + + def mapSequence(self, templateChain): + pdbSequence = "" + for residueNumber in templateChain: + templateResidue = templateChain[residueNumber]["residue"] + pdbSequence = pdbSequence + self.toSingleAmino(templateResidue) + hhrSequence = "" + for i in range(len(self.templateAlignment)): + templateSequence = self.templateAlignment[i] + for s in templateSequence: + if s != "-": + hhrSequence = hhrSequence + s + alignments = pairwise2.align.globalxx(pdbSequence, hhrSequence) + pdbAlignment = alignments[0].seqA + hhrAlignment = alignments[0].seqB + pCount = 0 + hCount = 0 + hhrMapping = [] + for i in range(len(pdbAlignment)): + p = pdbAlignment[i] + h = hhrAlignment[i] + if h != "-": + residueIndex = pCount if p != "-" else p + hhrMapping.append(residueIndex) + if p != "-": + pCount = pCount + 1 + sortedResidueIndex = sorted(templateChain.keys()) + for i in range(len(hhrMapping)): + if hhrMapping[i] != "-": + hhrMapping[i] = sortedResidueIndex[hhrMapping[i]] + return hhrMapping + + def getStart(self, x): + try: + return int(x) + except: + raise Exception("Invalid start index in alignment [%s]." % x) + + def toThreeAmino(self, seq): + code = dict(G="GLY", A="ALA", V="VAL", L="LEU", I="ILE", M="MET", F="PHE", P="PRO", Y="TYR", W="TRP", + K="LYS", S="SER", C="CYS", N="ASN", Q="GLN", H="HIS", T="THR", E="GLU", D="ASP", R="ARG") + return code[seq] if seq in code else "XXX" + + def toSingleAmino(self, seq): + code = dict(GLY="G", ALA="A", VAL="V", LEU="L", ILE="I", MET="M", PHE="F", PRO="P", TYR="Y", TRP="W", + LYS="K", SER="S", CYS="C", ASN="N", GLN="Q", HIS="H", THR="T", GLU="E", ASP="D", ARG="R") + return code[seq] if seq in code else "X" diff -r 16eb2acaaa20 -r c790d25086dc spring_package/Energy.py --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_package/Energy.py Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,34 @@ +import math + +NTYPE = 21 +NDIST = 20 +NSCALE = 2.0 + +class Energy: + def __init__(self): + self.dfire = list() + with open("spring_package/dfire/dfire.txt") as file: + for index, line in enumerate(file): + self.dfire.append(float(line)) + + def get(self, moleculeA, moleculeB): + result = 0 + chainA = list(moleculeA.calpha.keys())[0] + chainB = list(moleculeB.calpha.keys())[0] + for i in moleculeA.calpha[chainA]: + atomA = moleculeA.calpha[chainA][i] + indexA = self.toResCode(atomA["residue"]) + for j in moleculeB.calpha[chainB]: + atomB = moleculeB.calpha[chainB][j] + indexB = self.toResCode(atomB["residue"]) + dist2 = (atomA["x"] - atomB["x"]) ** 2 + (atomA["y"] - atomB["y"]) ** 2 + (atomA["z"] - atomB["z"]) ** 2 + dist = int ((math.sqrt(dist2) * NSCALE)) + if dist < NDIST: + index = indexA * NTYPE * NDIST + indexB * NDIST + dist + result = result + self.dfire[index] + return result + + def toResCode (self, seq): + code = dict(ALA=0, CYS=1, ASP=2, GLU=3, PHE=4, GLY=5, HIS=6, ILE=7, LYS=8, LEU=9, MET=10, + ASN=11, PRO=12, GLN=13, ARG=14, SER=15, THR=16, VAL=17, TRP=18, TYR=19) + return code[seq] if seq in code else 20 \ No newline at end of file diff -r 16eb2acaaa20 -r c790d25086dc spring_package/Molecule.py --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_package/Molecule.py Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,152 @@ +class Molecule: + def __init__(self, fileName = None): + self.calpha = dict() + self.biomol = dict() + self.rotmat = dict() + self.atoms = list() + if fileName is not None: + self.fromFile(fileName) + + def fromFile(self, fileName): + biomolNumber = 0 + biomolChains = list() + with open(fileName) as file: + for index, line in enumerate(file): + key = line[0:6].strip() + if key == "ATOM": + atom = line[12:16] + atomNumber = line[6:11] + chainName = line[21:22] + if chainName not in self.calpha: + self.calpha[chainName] = dict() + x = self.toFloat(line[30:38]) + y = self.toFloat(line[38:46]) + z = self.toFloat(line[46:54]) + occupancy = self.toFloat(line[54:60], optional=True) + temperature = self.toFloat(line[54:60], optional=True) + residue = line[17:20] + residueNumber = self.toInt(line[22:26]) + atomNumber = self.toInt(line[6:11]) + atomName = line[12:16] + atomDict = dict(x=x, y=y, z=z, + residue=residue, + occupancy=occupancy, + temperature=temperature, + atomNumber=atomNumber, + atomName=atomName, + residueNumber=residueNumber, + chainName=chainName) + if atom.strip() == "CA": + self.calpha[chainName][residueNumber] = atomDict + self.atoms.append(atomDict) + biokey = "REMARK 350 BIOMOLECULE:" + if line[0:len(biokey)] == biokey: + biomolNumber = self.toInt(line[len(biokey):]) + biokey = "REMARK 350 APPLY THE FOLLOWING TO CHAINS:" + nextLine = next(file) + while nextLine[:len(biokey)] != biokey: + nextLine = next(file) + biomolChains = nextLine[len(biokey):].split(",") + biomolChains = list(map(lambda x: x.strip(), biomolChains)) + biokey = "REMARK 350 AND CHAINS:" + nextLine = next(file) + while nextLine[:len(biokey)] == biokey: + moreChains = nextLine[len(biokey):].split(",") + moreChains = list(map(lambda x: x.strip(), moreChains)) + biomolChains = biomolChains + moreChains + nextLine = next(file) + biokey = "REMARK 350 BIOMT" + if nextLine[:len(biokey)] == biokey: + biomolMatId1, biomolMat1 = self.getFloats(nextLine) + nextLine = next(file) + biomolMatId2, biomolMat2 = self.getFloats(nextLine) + nextLine = next(file) + biomolMatId3, biomolMat3 = self.getFloats(nextLine) + if biomolMatId1 != biomolMatId2 or biomolMatId1 != biomolMatId3: + raise Exception("Invalid rotation matrix format [%s]." % biomolMatId1) + matrix = [biomolMat1, biomolMat2, biomolMat3] + biomolChains = [c for c in biomolChains if c] + if biomolNumber not in self.rotmat: + self.rotmat[biomolNumber] = list() + self.rotmat[biomolNumber].append(dict(chains=biomolChains, matrix=matrix)) + removeChains = [] + for chainName in self.calpha: + if len(self.calpha[chainName]) == 0: + removeChains.append(chainName) + for chainName in removeChains: + del self.calpha[chainName] + if not self.calpha: + raise Exception("Molecule has no atoms.") + + def getFloats(self, nextLine): + matId = self.toInt(nextLine[20:23]) + matLine = nextLine[23:].split() + matLine = list(map(lambda x: self.toFloat(x), matLine)) + return matId, matLine + + def createUnit(self, biomolNumber = 1): + molecule = Molecule() + chainCount = 0 + for matrixDict in self.rotmat[biomolNumber]: + for chain in matrixDict["chains"]: + if chain in self.calpha: + chainCopy = dict() + for residue in self.calpha[chain]: + chainCopy[residue] = self.calpha[chain][residue].copy() + for atomNumber in chainCopy: + atom = chainCopy[atomNumber] + rotmat = matrixDict["matrix"] + self.applyMatrix(atom, rotmat) + if chain in molecule.calpha: + chainName = chainCount + else: + chainName = chain + molecule.calpha[chainName] = chainCopy + chainCount = chainCount + 1 + return molecule + + def applyMatrix(self, atom, rotmat): + newx = atom["x"] * rotmat[0][0] + atom["y"] * rotmat[0][1] + atom["z"] * rotmat[0][2] + rotmat[0][3] + newy = atom["x"] * rotmat[1][0] + atom["y"] * rotmat[1][1] + atom["z"] * rotmat[1][2] + rotmat[1][3] + newz = atom["x"] * rotmat[2][0] + atom["y"] * rotmat[2][1] + atom["z"] * rotmat[2][2] + rotmat[2][3] + atom["x"] = newx + atom["y"] = newy + atom["z"] = newz + return atom + + def toFloat(self, x, optional=False): + try: + return float(x) + except: + if not optional: + raise Exception("Invalid float conversion [%s]." % x) + return 0.0 + + def toInt(self, x): + try: + return int(x) + except: + raise Exception("Invalid integer conversion [%s]." % x) + + def saveChain(self, chainName, outputName): + print ("Writing PDB file to %s." % outputName) + f = open(outputName, "w") + for residueNumber in sorted(self.calpha[chainName].keys()): + ca = self.calpha[chainName][residueNumber] + if ca["residue"] is not None: + f.write(self.atomString(ca)) + f.close() + + def save(self, outputName, append=False, chainName=None): + print ("Writing atoms to PDB file to %s." % outputName) + fileFlag = "+a" if append else "w" + f = open(outputName, fileFlag) + for atom in self.atoms: + atom["chainName"] = chainName if chainName else atom["chainName"] + f.write(self.atomString(atom)) + f.write("TER\n") + f.close() + + def atomString(self, atom): + return "ATOM %5d %s %s %s%4d %8.3f%8.3f%8.3f%6.2f%6.2f\n" % (atom["atomNumber"], atom["atomName"], atom["residue"], atom["chainName"], atom["residueNumber"], atom["x"], atom["y"], atom["z"], atom["occupancy"], atom["temperature"]) + diff -r 16eb2acaaa20 -r c790d25086dc spring_package/__init__.py --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_package/__init__.py Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,3 @@ +""" +Package for springsuite +""" \ No newline at end of file diff -r 16eb2acaaa20 -r c790d25086dc spring_package/__pycache__/Alignment.cpython-37.pyc Binary file spring_package/__pycache__/Alignment.cpython-37.pyc has changed diff -r 16eb2acaaa20 -r c790d25086dc spring_package/__pycache__/Energy.cpython-37.pyc Binary file spring_package/__pycache__/Energy.cpython-37.pyc has changed diff -r 16eb2acaaa20 -r c790d25086dc spring_package/__pycache__/Molecule.cpython-37.pyc Binary file spring_package/__pycache__/Molecule.cpython-37.pyc has changed diff -r 16eb2acaaa20 -r c790d25086dc spring_package/__pycache__/__init__.cpython-37.pyc Binary file spring_package/__pycache__/__init__.cpython-37.pyc has changed diff -r 16eb2acaaa20 -r c790d25086dc spring_package/dfire/dfire.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_package/dfire/dfire.txt Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,8820 @@ +0 +0 +0 +0 +0 +0 +8.65432e-05 +0.0182311 +0.21757 +0.416157 +0.231147 +0.13995 +0.298852 +0.0917929 +0.0766688 +0.086206 +0.10917 +0.134182 +0.153955 +0.128782 +0 +0 +0 +0 +0 +0 +0 +0.00624524 +0.122383 +0.347716 +0.302451 +0.182671 +0.141699 +0.16717 +0.103812 +0.0971701 +0.10891 +0.130767 +0.151527 +0.147562 +0 +0 +0 +0 +0 +0 +0.000564717 +0.0255549 +0.13966 +0.262469 +0.225785 +0.22627 +0.125689 +0.124543 +0.16908 +0.135392 +0.113205 +0.134018 +0.141574 +0.141989 +0 +0 +0 +0 +0 +0 +0.000382746 +0.0129902 +0.0838182 +0.142515 +0.186746 +0.226424 +0.220555 +0.149687 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+--------------------- +PowerfUL CHain Restoration Algorithm +Version 3.04 + +(c) Piotr Rotkiewicz, 2001-2007, piotr-at-pirx.com + + + +1. Introduction. + +PULCHRA is a program for reconstructing full-atom protein models from reduced +representations. PULCHRA can read C-alpha only file and generate an all-atom +output in a very short time. If the initial coordinates are distorted, +PULCHRA will try to optimize the alpha carbon positions to generate +a protein-like structure. Additionally, side chain centers of mass can be used +together with alpha carbons to improve the quality of the reconstruction. + + + +2. Compiling PULCHRA. + +PULCHRA comes as a few C source files that can be compiled into a single +executable. No external data files are necessary to run PULCHRA. + +To compile PULCHRA with ANSI-C compatible compiler, go to ./src +subdirectory and type: + +cc -O3 -o pulchra pulchra.c pulchra_data.c -lm + +Because of the static table size, the compilation process can take several seconds. + + +3. Using PULCHRA. + +There are three statically-compiled executables in the PULCHRA archive: +Linux, OS X, and Windows versions, available in ./bin subdirectory. +For security reasons, the Windows executable file is named "pulchra.ex_". +You should rename the file to "pulchra.exe" before running +the program. The executables were statically compiled using GNU C compiler. + +PULCHRA can read files in Protein Data Bank format (PDB). + +The simplest way of using PULCHRA is: + +./pulchra input.pdb + +An output file named "input.rebuilt.pdb" will be created as a result. + +To have a better overview of PULCHRA process, a verbose flag (-v) can be used: + +./pulchra -v input.pdb + +To display all available options, type: + +./pulchra + + + +4. PULCHRA options. + +The following options are recognized by PULCHRA: + + -v : enables verbose text output (default: off) + + -n : centers input chain coordinates to (0,0,0) (default: off) + + -g : use PDB-SG as an input format ("CA" = alpha carbons, "SC" or "CM" = side chain centers of mass) + + -c : skips C-alpha positions optimization (default: on) + + -p : auto-detects cis-prolins (default: off) + + -u value : sets maximum shift from the initial coordinates (default: 0.5A) + + -e : rearranges backbone atoms according to AMBER standard (C, O are output after side chain) (default: off) + + -b : skips backbone reconstruction (default: on) + + -q : optimizes backbone hydrogen bonds pattern, usually gaining a slightly better RMSD, but a little bit more time consuming (default: off) + + -s : skips side chains reconstruction (default: on) + + -o : doesn't attempt to fix excluded volume conflicts nor punched ring problems (default: on) + + -z : doesn't check amino acid chirality (default: on) + + -h : outputs hydrogen atoms (default: off) + + -r : starts optimization from a random alpha carbon chain rather than from initial coordinates (default: off) + + -x : time-seeds random number generator (default: off) + + -t : saves chain optimization trajectory to a file + + -i pdbfile : reads the initial C-alpha coordinates from a PDB file + + + +5. PDB format issues. + +- PULCHRA will read only first of the multiple occupancy sites (flag ' ' or 'A' in column 17). + +- PULCHRA will skip any non-protein residues. Following modified residue codes are +recognized: HID, ASX, GLX, TPO, MSE. + + + +6. Contact and support. + +If you encounter issues with PULCHRA, please contact the author: piotr-at-pirx.com + diff -r 16eb2acaaa20 -r c790d25086dc spring_package/pulchra/nco_data.h --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_package/pulchra/nco_data.h Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,37955 @@ + +nco_struct nco_stat[] = { { { 0, 0, 12}, { + -1.590, -3.016, 1.326, + 0.183, 0.198, 1.926, + -0.572, 0.015, -1.834, + 1.979, 2.802, -1.419, + -0.016, 0.654, 0.474, + 0.186, 1.825, 0.155, + -0.394, -0.284, -0.403, + 1.646, 0.321, 2.306, + }}, + { { 0, 0, 14}, { + 3.005, 0.877, 1.305, + -0.531, -0.041, 2.148, + 0.193, -1.399, -1.236, + -2.666, 0.562, -2.218, + -0.798, -1.013, 0.988, + -1.905, -1.509, 0.816, + 0.279, -1.255, 0.211, + -1.666, 0.982, 2.197, + }}, + { { 0, 0, 17}, { + 0.464, 1.102, -2.959, + -1.341, -1.494, -0.865, + -0.952, 1.417, 1.611, + 1.831, -1.025, 2.212, + -1.448, -0.799, 0.513, + -1.736, -1.440, 1.524, + -1.429, 0.543, 0.510, + -0.557, -2.809, -0.753, + 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-3.289, + 0.914, -0.604, -1.376, + -1.001, 0.300, 1.801, + -2.976, 3.386, 2.864, + 0.605, -0.552, 0.115, + 1.347, -1.090, 0.936, + -0.505, 0.111, 0.436, + -0.377, -0.717, -2.158, + }}, + { { 9, 9, 73}, { + -5.410, -1.493, -0.131, + -1.448, -1.497, 0.345, + 1.778, 0.657, -0.687, + 5.080, 2.333, 0.472, + -0.495, -0.221, 0.208, + -0.854, 0.858, 0.724, + 0.417, 0.493, -0.154, + -0.960, -2.656, -0.519, + }}, + { { -1, -1, -1}, { + 3.084, -1.375, -4.348, + 0.983, -1.123, -1.203, + -0.576, 1.218, 1.479, + -3.491, 1.279, 4.071, + 0.826, -0.333, 0.111, + 1.670, -0.410, 0.974, + -0.260, 0.465, 0.267, + 0.878, -2.615, -0.904, + }}}; diff -r 16eb2acaaa20 -r c790d25086dc spring_package/pulchra/pulchra.c --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_package/pulchra/pulchra.c Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,3212 @@ + +// +// PULCHRA +// Protein Chain Restoration Algorithm +// +// Version 3.04 +// July 2007 +// Contact: Piotr Rotkiewicz, piotr -at- pirx -dot- com +// +// to compile: +// cc -O3 pulchra.c pulchra_data.c -lm -o pulchra +// +// to use: +// ./pulchra file.pdb +// +// to display available options: +// ./pulchra +// + +#define COMPILE_BB +#define COMPILE_ROT + +#include +#include +#include +#include +#include +#include + +#define uchar unsigned char +#define uint unsigned int +#define real double + +#include "pulchra_common.h" + +#define PULCHRA_VERSION 3.04 +#define MAX_BUF_SIZE 1000 + +#define FILE_SUCCESS 0 +#define FILE_NOT_FOUND -1 +#define FILE_WARNING -2 + +#define FATAL_MAE -1 + +#define FLAG_BACKBONE 1 +#define FLAG_CALPHA 2 +#define FLAG_SIDECHAIN 4 +#define FLAG_SCM 8 + +#define FLAG_PROTEIN 1 +#define FLAG_DNA 2 +#define FLAG_RNA 4 +#define FLAG_CHYDRO 8 + +#define RADDEG 180./M_PI +#define DEGRAD M_PI/180. + +int _VERBOSE = 0; +int _BB_REARRANGE = 1; +int _BB_OPTIMIZE = 0; +int _CA_OPTIMIZE = 1; +int _CA_RANDOM = 0; +int _CA_ITER = 100; +int _CA_TRAJECTORY = 0; +int _CISPRO = 0; +int _CHIRAL = 1; +int _CENTER_CHAIN = 0; +int _REBUILD_BB = 1; +int _REBUILD_SC = 1; +int _REBUILD_H = 0; +int _PDB_SG = 0; +int _TIME_SEED = 0; +int _XVOLUME = 1; +int _XVOL_ITER = 3; +real _CA_START_DIST = 3.0; +real _CA_XVOL_DIST = 3.5; +real _SG_XVOL_DIST = 1.6; + +#define CALC_C_ALPHA +#define CALC_C_ALPHA_ANGLES +#define CALC_C_ALPHA_START +#define CALC_C_ALPHA_XVOL + +real CA_K=10.0; +real CA_ANGLE_K=20.0; +real CA_START_K=0.01; +real CA_XVOL_K=10.00; + +#define CA_DIST 3.8 +#define CA_DIST_TOL 0.1 +#define CA_DIST_CISPRO 2.9 +#define CA_DIST_CISPRO_TOL 0.1 +#define E_EPS 1e-10 + +// grid resolution (used for fast clash detection) +#define GRID_RES 6.0 + +int chain_length = 0; + +char AA_NAMES[21][4] = + { "GLY", "ALA", "SER", "CYS", "VAL", + "THR", "ILE", "PRO", "MET", "ASP", + "ASN", "LEU", "LYS", "GLU", "GLN", + "ARG", "HIS", "PHE", "TYR", "TRP", + "UNK" }; + +char SHORT_AA_NAMES[22] = { "GASCVTIPMDNLKEQRHFYWX" }; + +int AA_NUMS[256]; + +int nheavy[20] = { 0, 1, 2, 2, 3, 3, 4, 3, 4, 4, 4, 4, 5, 5, 5, 7, 6, 7, 8, 10}; + +char *backbone_atoms[4] = { "N ", "CA ", "C ", "O " }; + +char *heavy_atoms[200]= { +/* GLY */ NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, +/* ALA */ "CB ", NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, +/* SER */ "CB ", "OG ", NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, +/* CYS */ "CB ", "SG ", NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, +/* VAL */ "CB ", "CG1", "CG2", NULL, NULL, NULL, NULL, NULL, NULL, NULL, +/* THR */ "CB ", "OG1", "CG2", NULL, NULL, NULL, NULL, NULL, NULL, NULL, +/* ILE */ "CB ", "CG1", "CG2", "CD1", NULL, NULL, NULL, NULL, NULL, NULL, +/* PRO */ "CB ", "CG ", "CD ", NULL, NULL, NULL, NULL, NULL, NULL, NULL, +/* MET */ "CB ", "CG ", "SD ", "CE ", NULL, NULL, NULL, NULL, NULL, NULL, +/* ASP */ "CB ", "CG ", "OD1", "OD2", NULL, NULL, NULL, NULL, NULL, NULL, +/* ASN */ "CB ", "CG ", "OD1", "ND2", NULL, NULL, NULL, NULL, NULL, NULL, +/* LEU */ "CB ", "CG ", "CD1", "CD2", NULL, NULL, NULL, NULL, NULL, NULL, +/* LYS */ "CB ", "CG ", "CD ", "CE ", "NZ ", NULL, NULL, NULL, NULL, NULL, +/* GLU */ "CB ", "CG ", "CD ", "OE1", "OE2", NULL, NULL, NULL, NULL, NULL, +/* GLN */ "CB ", "CG ", "CD ", "OE1", "NE2", NULL, NULL, NULL, NULL, NULL, +/* ARG */ "CB ", "CG ", "CD ", "NE ", "CZ ", "NH1", "NH2", NULL, NULL, NULL, +/* HIS */ "CB ", "CG ", "ND1", "CD2", "CE1", "NE2", NULL, NULL, NULL, NULL, +/* PHE */ "CB ", "CG ", "CD1", "CD2", "CE1", "CE2", "CZ ", NULL, NULL, NULL, +/* TYR */ "CB ", "CG ", "CD1", "CD2", "CE1", "CE2", "CZ ", "OH ", NULL, NULL, +/* TRP */ "CB ", "CG ", "CD1", "CD2", "NE1", "CE2", "CE3", "CZ2", "CZ3", "CH2"}; + +/* reads full-atom pdb file */ + +struct _res_type; + +typedef struct _atom_type { + struct _atom_type *next; + real x, y, z; + char *name; + int num, locnum; + int flag; + char cispro; + int gx, gy, gz; + struct _res_type *res; + struct _atom_type *prev; +} atom_type; + +typedef struct _res_type { + struct _res_type *next; + atom_type *atoms; + int num, locnum, natoms; + int type; + char pdbsg; + char protein; + char *name; + char chain; + real sgx, sgy, sgz; + real cmx, cmy, cmz; + struct _res_type *prev; +} res_type; + +typedef struct _mol_type { + struct _mol_type *next; + res_type *residua; + int nres; + unsigned char *r14; + char *name; + uchar *seq; + char **contacts; + real **cutoffs; + struct _mol_type *prev; +} mol_type; + +#define MIN(a,b) (ab?a:b) + +mol_type *chain = NULL; + + +real rnd(void) +{ + return 0.001*(real)(rand()%1000); +} + +atom_type *new_atom(void) +{ + atom_type *tmpatom; + + tmpatom = (atom_type*) calloc(sizeof(atom_type),1); + if (tmpatom) { + tmpatom->x=tmpatom->y=tmpatom->z=0.; + tmpatom->name=NULL; + tmpatom->num=tmpatom->locnum=tmpatom->flag=0; + tmpatom->next=tmpatom->prev=NULL; + } + + return tmpatom; +} + +res_type* new_res(void) +{ + res_type *tmpres; + + tmpres = (res_type*) calloc(sizeof(res_type),1); + if (tmpres) { + tmpres->num=0; + tmpres->name=NULL; + tmpres->atoms=NULL; + tmpres->chain=' '; + tmpres->next=tmpres->prev=NULL; + } + + return tmpres; +} + +mol_type *new_mol(void) +{ + mol_type *tmpmol; + + tmpmol = (mol_type*) calloc(sizeof(mol_type),1); + if (tmpmol) { + tmpmol->name=NULL; + tmpmol->residua=NULL; + tmpmol->next=tmpmol->prev=NULL; + } + + return tmpmol; +} + +void add_atom(atom_type* atomlist, atom_type* newatom) +{ + atom_type *tmpatom; + + if (!atomlist) + atomlist=newatom; + else { + tmpatom=atomlist->next; + atomlist->next=newatom; + newatom->prev=atomlist; + newatom->next=tmpatom; + if (tmpatom) tmpatom->prev=newatom; + } +} + +void add_res(res_type* reslist, res_type* newres) +{ + res_type *tmpres; + + if (!reslist) + reslist=newres; + else { + tmpres=reslist->next; + reslist->next=newres; + newres->prev=reslist; + newres->next=tmpres; + if (tmpres) tmpres->prev=newres; + } +} + +void add_mol(mol_type* mollist, mol_type* newmol) +{ + mol_type *tmpmol; + + if (!mollist) + mollist=newmol; + else { + tmpmol=mollist->next; + mollist->next=newmol; + newmol->prev=mollist; + newmol->next=tmpmol; + if (tmpmol) tmpmol->prev=newmol; + } +} + +void delete_atom(atom_type* atom) +{ + atom_type *tmpatom; + + if (atom->prev) atom->prev->next=atom->next; + if (atom->next) atom->next->prev=atom->prev; + if (atom->name) free(atom->name); + free(atom); + atom=NULL; +} + +void delete_res(res_type* res) +{ + res_type *tmpres; + atom_type *tmpatom; + + if (res->prev) res->prev->next=res->next; + if (res->next) res->next->prev=res->prev; + if (res->name) free(res->name); + if (res->atoms) { + while (res->atoms) { + tmpatom = res->atoms->next; + delete_atom(res->atoms); + res->atoms=tmpatom; + } + } + free(res); + res=NULL; +} + +void delete_mol(mol_type* mol) +{ + mol_type *tmpmol; + res_type *tmpres; + int i; + + if (mol->prev) mol->prev->next=mol->next; + if (mol->next) mol->next->prev=mol->prev; + if (mol->name) free(mol->name); + if (mol->residua) { + while (mol->residua) { + tmpres = mol->residua->next; + delete_res(mol->residua); + mol->residua=tmpres; + } + } + if (mol->contacts) { + for (i=0; inres; i++) free(mol->contacts[i]); + free(mol->contacts); + } + if (mol->cutoffs) { + for (i=0; inres; i++) free(mol->cutoffs[i]); + free(mol->cutoffs); + } + free(mol); + mol=NULL; +} + + +atom_type* get_last_atom(atom_type* atom) +{ + while (atom->next) atom=atom->next; + + return atom; +} + +res_type* get_last_res(res_type* res) +{ + while (res->next) res=res->next; + + return res; +} + +mol_type *get_last_mol(mol_type* mol) +{ + while (mol->next) mol=mol->next; + + return mol; +} + +char setseq(char* aaname) +{ + int i; + + for (i=0; i<21; i++) { + if ((aaname[0]==AA_NAMES[i][0]) && + (aaname[1]==AA_NAMES[i][1]) && + (aaname[2]==AA_NAMES[i][2])) + break; + } + + if (i==21) { + if (!strcmp(aaname, "GLX")) + return 'E'; + if (!strcmp(aaname, "ASX")) + return 'D'; + if (!strcmp(aaname, "HID")) + return 'H'; + if (!strcmp(aaname, "MSE")) + return 'M'; + if (!strcmp(aaname, "SEP")) + return 'S'; + if (!strcmp(aaname, "TPO")) + return 'T'; + if (!strcmp(aaname, "PTR")) + return 'Y'; + i--; + } + + return SHORT_AA_NAMES[i]; +} + +int orient(res_type *res1, res_type *res2) +{ + real x1, y1, z1; + real x2, y2, z2; + real cax, cay, caz; + real len, vect, angle; + atom_type *atom; + + if (!res1 || !res2) return 0; + + atom=res1->atoms; + cax=cay=caz=0.; + while (atom) { + if (!strncmp(atom->name,"CA",2)) { + cax=atom->x; cay=atom->y; caz=atom->z; + } + atom=atom->next; + } + x1=res1->sgx-cax; y1=res1->sgy-cay; z1=res1->sgz-caz; + if (x1==0. && y1==0. && z1==0.) x1+=1.0; + + atom=res2->atoms; + cax=cay=caz=0.; + while (atom) { + if (!strncmp(atom->name,"CA",2)) { + cax=atom->x; cay=atom->y; caz=atom->z; + } + atom=atom->next; + } + x2=res2->sgx-cax; y2=res2->sgy-cay; z2=res2->sgz-caz; + if (x2==0. && y2==0. && z2==0.) x2+=1.0; + + vect = x1*x2+y1*y2+z1*z2; + len = sqrt(x1*x1+y1*y1+z1*z1)*sqrt(x2*x2+y2*y2+z2*z2); + if (len) vect /= len; + + angle=RADDEG*acos(vect); + + if (angle>120.) return 1; /*anti*/ + if (angle>60.) return 2; /*mid*/ + + return 3; /*par*/ +} + +int res_contact(res_type *res1, res_type *res2) { + atom_type *atoms1, *atoms2; + real dx, dy, dz; + + atoms1 = res1->atoms; + while (atoms1) { + atoms2 = res2->atoms; + while (atoms2) { + dx=atoms1->x-atoms2->x; + dy=atoms1->y-atoms2->y; + dz=atoms1->z-atoms2->z; + if ((atoms1->flag & FLAG_SIDECHAIN) && (atoms2->flag & FLAG_SIDECHAIN) && (dx*dx+dy*dy+dz*dz<20.25)) { + return 1; + } + atoms2=atoms2->next; + } + atoms1=atoms1->next; + } + + return 0; +} + +int read_pdb_file(char* filename, mol_type* molecules, char *realname) +{ + FILE *inp; + char buffer[1000]; + char atmname[10]; + char resname[10]; + char version; + int prevresnum, resnum, atmnum, locatmnum, num, locnum=0, i, j; + atom_type *prevatom1, *prevatom2, *prevatom3, *prevatom4; + int sgnum, cc, nres, ok, natom; + real sgx, sgy, sgz; + res_type *res, *test1, *test2; + atom_type *atom; + real x, y, z; + real dist; + unsigned char bin; + int warn=0; + real cutoff; + + if (_VERBOSE) printf("Reading input file %s...\n", filename); + + inp = fopen(filename, "r"); + if (!inp) { + if (_VERBOSE) printf("ERROR: can't open %s !!!\n", filename); + return FILE_NOT_FOUND; + } + + molecules->nres=0; + molecules->name=(char*)calloc(strlen(realname)+1,1); + strcpy(molecules->name, realname); + + atmname[3]=0; + resname[3]=0; + prevresnum=-666; + locatmnum=0; + sgnum=0; + sgx=sgy=sgz=0.; + res=NULL; + while (!feof(inp)) { + if (fgets(buffer, 1000, inp)!=buffer) break; + if (!strncmp(buffer, "END", 3) || !strncmp(buffer, "TER", 3)) break; // end of file; only single molecule read + if (!strncmp(buffer, "ATOM", 4) || !strncmp(buffer, "HETATM", 6)) { + if (buffer[16]!=' ' && buffer[16]!='A') continue; + sscanf(&buffer[22], "%d", &resnum); + strncpy(resname, &buffer[17], 3); + strncpy(atmname, &buffer[13], 3); + if (resnum==prevresnum && !strncmp(atmname, "N ", 2)) { + if (_VERBOSE) printf("WARNING: fault in numeration at residuum %s[%d]\n", resname, resnum); + warn=1; + } + if (atmname[0]=='H') continue; + if (resnum!=prevresnum || !strncmp(atmname, "N ", 2)) { + prevresnum=resnum; + if (res) { + if (sgnum) { + res->sgx=sgx/(real)sgnum; + res->sgy=sgy/(real)sgnum; + res->sgz=sgz/(real)sgnum; + } else { + res->sgx=res->sgy=res->sgz=0.; + } + } + locatmnum=0; + version=' '; + res = new_res(); + sgnum=0; + sgx=sgy=sgz=0.; + molecules->nres++; + res->name = calloc(strlen(resname)+1, 1); + res->type = AA_NUMS[setseq(resname)]; + res->locnum=locnum++; + res->num = resnum; + res->natoms=0; + res->chain = buffer[21]; + strcpy(res->name, resname); + if (molecules->residua) { + add_res(get_last_res(molecules->residua), res); + } else { + molecules->residua = res; + } + } + atom = new_atom(); + atom->res = res; + res->natoms++; + locatmnum++; + sscanf(&buffer[7], "%d", &atmnum); + sscanf(&buffer[30], "%lf", &x); + sscanf(&buffer[38], "%lf", &y); + sscanf(&buffer[46], "%lf", &z); + version = buffer[16]; + atom->name = calloc(strlen(atmname)+1,1); + strcpy(atom->name, atmname); + atom->x=x; atom->y=y; atom->z=z; + atom->num = atmnum; + atom->locnum = locatmnum; + if ((atmname[0]=='S' && atmname[1]=='C')||(atmname[0]=='C' && atmname[1]=='M')) { + res->cmx = x; + res->cmy = y; + res->cmz = z; + res->pdbsg=1; + if (res->type<20) { + res->protein=1; + } + } else + if (!( ((atmname[0]=='C' || atmname[0]=='N' || atmname[0]=='O') && atmname[1]==' ') || + (atmname[0]=='H') || + (atmname[0]=='C' && atmname[1]=='A') || + (atmname[0]=='O' && atmname[1]=='X' && atmname[2]=='T') ) ) { + sgx+=x; + sgy+=y; + sgz+=z; + sgnum++; + atom->flag |= FLAG_SIDECHAIN; + } else + atom->flag |= FLAG_BACKBONE; + if (atmname[0]=='C' && atmname[1]=='A') { + atom->flag |= FLAG_BACKBONE; + if (res->type<20) { + res->protein=1; + } + if (!res->pdbsg) { + res->cmx = x; + res->cmy = y; + res->cmz = z; + } + } + if (atmname[0]=='C' && atmname[1]=='M') { + atom->flag |= FLAG_SCM; + } + if (atmname[0]=='S' && atmname[1]=='C') { + atom->flag |= FLAG_SCM; + } + if (res->atoms) { + add_atom(get_last_atom(res->atoms), atom); + } else { + res->atoms = atom; + } + } + } + + if (res) { + if (sgnum) { + res->sgx=sgx/(real)sgnum; + res->sgy=sgy/(real)sgnum; + res->sgz=sgz/(real)sgnum; + } else { + res->sgx=res->sgy=res->sgz=0.; + } + } + fclose(inp); + + molecules->seq = (uchar*)calloc(sizeof(uchar)*molecules->nres+1,1); + res=molecules->residua; i=0; + while (res) { + molecules->seq[i++]=(uchar)AA_NUMS[(int)setseq(res->name)]; + res=res->next; + } + + if (!warn) return FILE_SUCCESS; else return FILE_WARNING; +} + +#define bool int +#define true 1 +#define false 0 + +real calc_ca_energy(atom_type **c_alpha, real **new_c_alpha, real **init_c_alpha, real **gradient, real alpha, real *ene, bool calc_gradient) +{ + int i, j; + real dx, dy, dz; + real dist, ddist, ddist2; + real new_e_pot; + real theta0, tdif, th, aa, bb, ab; + real ff0, ff2, dth, m0, m2, grad, f0[3], f2[3]; + real adiff[3], bdiff[3]; + real deriv, theta, dtheta, len1, len2, cos_theta, sin_theta; + real dx1, dy1, dz1; + real dx2, dy2, dz2; + real dx3, dy3, dz3; + real vx1, vy1, vz1; + real vx2, vy2, vz2; + real vx3, vy3, vz3; + + real r12x, r12y, r12z; + real r32x, r32y, r32z; + real d12, d32, d12inv, d32inv, c1, c2, diff; + real f1x, f1y, f1z; + real f2x, f2y, f2z; + real f3x, f3y, f3z; + + for (i=0; ix+alpha*gradient[i][0]; + new_c_alpha[i][1]=c_alpha[i]->y+alpha*gradient[i][1]; + new_c_alpha[i][2]=c_alpha[i]->z+alpha*gradient[i][2]; + } + + new_e_pot = 0.0; + + ene[0]=ene[1]=ene[2]=ene[3]=0.0; + + for (i=0; i_CA_START_DIST) { + ddist2=dist*dist; + new_e_pot+=CA_START_K*ddist2; + ene[1] += CA_START_K*ddist2; + if (calc_gradient) { + grad = ddist * (-2.0*CA_START_K)/dist; + gradient[i][0]-=grad*dx; + gradient[i][1]-=grad*dy; + gradient[i][2]-=grad*dz; + } + } + +#endif + + +#ifdef CALC_C_ALPHA + if (i>0) { + dx=new_c_alpha[i][0]-new_c_alpha[i-1][0]; + dy=new_c_alpha[i][1]-new_c_alpha[i-1][1]; + dz=new_c_alpha[i][2]-new_c_alpha[i-1][2]; + dist=sqrt(dx*dx+dy*dy+dz*dz); + if (c_alpha[i]->cispro) { + ddist=CA_DIST_CISPRO-dist; +// if (fabs(ddist)2) { + dx=new_c_alpha[i][0]-new_c_alpha[j][0]; + dy=new_c_alpha[i][1]-new_c_alpha[j][1]; + dz=new_c_alpha[i][2]-new_c_alpha[j][2]; + dist=sqrt(dx*dx+dy*dy+dz*dz); + ddist = dist-_CA_XVOL_DIST; + if (dist<_CA_XVOL_DIST) { + ddist2 = dist*dist; + new_e_pot+=CA_XVOL_K*ddist2; + ene[3] += CA_XVOL_K*ddist2; + if (calc_gradient) { + grad = ddist*(8.0*CA_XVOL_K)/dist; + gradient[i][0]-=grad*dx; + gradient[i][1]-=grad*dy; + gradient[i][2]-=grad*dz; + gradient[j][0]+=grad*dx; + gradient[j][1]+=grad*dy; + gradient[j][2]+=grad*dz; + } + } + } + } +#endif + +#ifdef CALC_C_ALPHA_ANGLES + + if (i>0 && i1.0) + cos_theta = 1.0; + else + if (cos_theta<-1.0) + cos_theta = -1.0; + sin_theta = sqrt(1.0-cos_theta*cos_theta); + theta = acos(cos_theta); + + if (RADDEG*theta<80.) + diff = theta-80.*DEGRAD; + else + if (RADDEG*theta>150.) + diff = theta-150.*DEGRAD; + else + diff = 0.0; + + new_e_pot += CA_ANGLE_K*diff*diff; + ene[2] += CA_ANGLE_K*diff*diff; + if (calc_gradient) { + d12inv = 1.0/d12; + d32inv = 1.0/d32; + diff *= (-2.0*CA_ANGLE_K)/sin_theta; + c1 = diff*d12inv; + c2 = diff*d32inv; + f1x = c1*(r12x*(d12inv*cos_theta)-r32x*d32inv); + f1y = c1*(r12y*(d12inv*cos_theta)-r32y*d32inv); + f1z = c1*(r12z*(d12inv*cos_theta)-r32z*d32inv); + f3x = c2*(r32x*(d32inv*cos_theta)-r12x*d12inv); + f3y = c2*(r32y*(d32inv*cos_theta)-r12y*d12inv); + f3z = c2*(r32z*(d32inv*cos_theta)-r12z*d12inv); + f2x = -f1x-f3x; + f2y = -f1y-f3y; + f2z = -f1z-f3z; + gradient[i-1][0]+=f1x; + gradient[i-1][1]+=f1y; + gradient[i-1][2]+=f1z; + gradient[i][0]+=f2x; + gradient[i][1]+=f2y; + gradient[i][2]+=f2z; + gradient[i+1][0]+=f3x; + gradient[i+1][1]+=f3y; + gradient[i+1][2]+=f3z; + } + } + +#endif + + } + +//printf("ene[3] = %f\n", ene[3]); + + return new_e_pot; +} + +/* + * Steepest gradient optimization using v=k*(r0-r)^2 + * k = CA_K, r0 = CA_DIST + */ +void ca_optimize(char *tname, char *iname) +{ + char buf[1000]; + int i, j, hx, my_iter; + real dx, dy, dz, dd, dist, dist2, dist3, ddist, ddist2; + real e_pot, new_e_pot, grad, alpha, e_pot1, e_pot2, e_pot3; + real adiff[3], bdiff[3]; + real ff0, ff2, aa, ab, bb, th, tdif, dth, m0, m2; + real theta0, deg_th, maxgrad, sum; + real f0[3], f2[3]; + real x, y, z; + int numsteps, numsteps2, msteps; + int *sec; + real **new_c_alpha, **gradient, **init_c_alpha, last_alpha, tmp, last_good_alpha, d_alpha, last_e_pot; + atom_type *atom, **c_alpha; + res_type *res; + FILE *inp, *out; + int mnum, init, ok; + real alpha1, alpha2, alpha3, a0; + real ene1, ene2, ene3, e0; + real energies[4]; + real w1, w2, w3, eps; + real gnorm, last_gnorm; + int mode, fcnt; + + + if (_CA_TRAJECTORY) { + out = fopen(tname,"w"); + if (out) fclose(out); + } + + if (_VERBOSE) printf("Alpha carbons optimization...\n"); + + new_c_alpha = (real**)calloc(sizeof(real*)*(chain_length+1),1); + init_c_alpha = (real**)calloc(sizeof(real*)*(chain_length+1),1); + for (i=0;i<=chain_length;i++) { + new_c_alpha[i] = (real*)calloc(sizeof(real)*3,1); + init_c_alpha[i] = (real*)calloc(sizeof(real)*3,1); + } + gradient = (real**)calloc(sizeof(real*)*(chain_length+1),1); + for (i=0;i<=chain_length;i++) { + gradient[i] = (real*)calloc(sizeof(real)*3,1); + } + + c_alpha = (atom_type**)calloc(sizeof(atom_type*)*(chain_length+1),1); + + i = 0; + res = chain->residua; + while (res) { + atom = res->atoms; + while (atom) { + if (atom->name[0]=='C' && atom->name[1]=='A') { + if (inext; + } + res = res->next; + } + + if (ix; + init_c_alpha[i][1] = c_alpha[i]->y; + init_c_alpha[i][2] = c_alpha[i]->z; + } + + if (_CISPRO) { + for (i=1; ix-c_alpha[i-1]->x; + dy = c_alpha[i]->y-c_alpha[i-1]->y; + dz = c_alpha[i]->z-c_alpha[i-1]->z; + dd = sqrt(dx*dx+dy*dy+dz*dz); + if ((setseq(c_alpha[i]->res->name)=='P') && (dd>CA_DIST_CISPRO-5*CA_DIST_CISPRO_TOL) && (ddres->num); + c_alpha[i]->cispro = 1; + } + } + } + + if (_CA_RANDOM) { + if (_VERBOSE) printf("Generating random C-alpha coordinates...\n"); + c_alpha[0]->x = 0.0; + c_alpha[0]->y = 0.0; + c_alpha[0]->z = 0.0; + for (i=1;ix = c_alpha[i-1]->x+dx; + c_alpha[i]->y = c_alpha[i-1]->y+dy; + c_alpha[i]->z = c_alpha[i-1]->z+dz; + } + } + + if (iname) { + inp = fopen(iname,"r"); + if (inp) { + if (_VERBOSE) printf("Reading initial structure %s...\n", iname); + i = 0; + while (!feof(inp)) { + if (fgets(buf,1000,inp)==buf && buf[13]=='C' && buf[14]=='A') { + if (ix = x; + c_alpha[i]->y = y; + c_alpha[i]->z = z; + i++; + } + } else { + if (_VERBOSE) printf("WARNING: number of ini-file C-alpha atoms exceeds the chain length!\n"); + break; + } + } + } + fclose(inp); + } else + if (_VERBOSE) printf("WARNING: can't read initial corrdinates %s\n", iname); + } + + mnum = 1; + mode = 0; + init = 0; + numsteps=numsteps2=0; + last_alpha = 0.0; + + + if (_VERBOSE) printf("Optimizing alpha carbons...\n"); + + eps = 0.5; + + fcnt=0; + + last_gnorm = 1000.; + + do { + last_e_pot = e_pot; + + if (_CA_TRAJECTORY) { + out = fopen(tname,"a"); + if (out) { + fprintf(out,"MODEL %d\n",mnum++); + for (i=0; ires->name, ' ', c_alpha[i]->res->num, + c_alpha[i]->x, c_alpha[i]->y, c_alpha[i]->z); + + } + fprintf(out,"ENDMDL\n"); + fclose(out); + } + } + +// calculate gradients + + e_pot=e_pot1=e_pot2=e_pot3=0.; + + for (i=0; iMIN(ene1,ene3) && msteps<_CA_ITER) { + msteps++; + alpha1 *= 2.0; + alpha3 *= 2.0; + ene1 = calc_ca_energy(c_alpha, new_c_alpha, init_c_alpha, gradient, alpha1, energies, false); + ene3 = calc_ca_energy(c_alpha, new_c_alpha, init_c_alpha, gradient, alpha3, energies, false); + } + + msteps = 0; + do { + if (alpha3-alpha2>alpha2-alpha1) { + a0 = 0.5*(alpha2+alpha3); + e0 = calc_ca_energy(c_alpha, new_c_alpha, init_c_alpha, gradient, a0, energies, false); + e0 = calc_ca_energy(c_alpha, new_c_alpha, init_c_alpha, gradient, a0-1e-5, energies, false); + e0 = calc_ca_energy(c_alpha, new_c_alpha, init_c_alpha, gradient, a0+1e-5, energies, false); + e0 = calc_ca_energy(c_alpha, new_c_alpha, init_c_alpha, gradient, a0, energies, false); + if (e01e-6 && msteps<20); + + last_alpha = alpha2; + e_pot = ene2; + + for (i=0; ix=c_alpha[i]->x+(last_alpha+last_alpha*(rnd()-0.5)*eps)*gradient[i][0]; + c_alpha[i]->y=c_alpha[i]->y+(last_alpha+last_alpha*(rnd()-0.5)*eps)*gradient[i][1]; + c_alpha[i]->z=c_alpha[i]->z+(last_alpha+last_alpha*(rnd()-0.5)*eps)*gradient[i][2]; + } + + e_pot = calc_ca_energy(c_alpha, new_c_alpha, init_c_alpha, gradient, 0.0, energies, false); + + eps *= 0.75; + if (eps<1e-3) eps=0.0; + + numsteps++; + + gnorm = 0.0; + + for (i=0; i0.01) && (numsteps<_CA_ITER)); + + + if (_VERBOSE) { + for (i=0; i0) { + dx=c_alpha[i]->x-c_alpha[i-1]->x; + dy=c_alpha[i]->y-c_alpha[i-1]->y; + dz=c_alpha[i]->z-c_alpha[i-1]->z; + dist=sqrt(dx*dx+dy*dy+dz*dz); + if (c_alpha[i]->cispro) { + ddist=CA_DIST_CISPRO-dist; + if (fabs(ddist)=CA_DIST_TOL) printf("WARNING: distance %d = %.3lf A\n", i, dist); + } +#endif + } + + for (i=0; i0 && ix-c_alpha[i]->x; + bdiff[0]=c_alpha[i+1]->x-c_alpha[i]->x; + aa+=adiff[0]*adiff[0]; + ab+=adiff[0]*bdiff[0]; + bb+=bdiff[0]*bdiff[0]; + adiff[1]=c_alpha[i-1]->y-c_alpha[i]->y; + bdiff[1]=c_alpha[i+1]->y-c_alpha[i]->y; + aa+=adiff[1]*adiff[1]; + ab+=adiff[1]*bdiff[1]; + bb+=bdiff[1]*bdiff[1]; + adiff[2]=c_alpha[i-1]->z-c_alpha[i]->z; + bdiff[2]=c_alpha[i+1]->z-c_alpha[i]->z; + aa+=adiff[2]*adiff[2]; + ab+=adiff[2]*bdiff[2]; + bb+=bdiff[2]*bdiff[2]; + + th=ab/sqrt(aa*bb); + if (th<-1.0) th=-1.0; + if (th>1.0) th=1.0; + th=acos(th); + deg_th=RADDEG*th; + if (deg_th>150.) theta0=DEGRAD*150.; else + if (deg_th<75.) theta0=DEGRAD*75.; else + theta0=th; + if (fabs(deg_th-RADDEG*theta0)>1.0) printf("WARNING: angle %d = %.3lf degrees\n", i, deg_th); + } +#endif + } + } + + if (_VERBOSE) printf("Optimization done after %d step(s).\nFinal energy: bond=%.5lf angle=%.5f restraints=%.5f xvol=%.5f total=%.5f\n", numsteps, energies[0], energies[2], energies[1], energies[3], e_pot); + + if (_CA_TRAJECTORY) { + out = fopen(tname,"a"); + if (out) { + fprintf(out,"END\n"); + } + } + + for (i=0;iresidua; + while (res) { + atom = res->atoms; + while (atom) { + cx += atom->x; + cy += atom->y; + cz += atom->z; + natom++; + atom=atom->next; + } + res = res->next; + } + + cx /= (real)natom; + cy /= (real)natom; + cz /= (real)natom; + + if (_VERBOSE) printf("Molecule center: %8.3f %8.3f %8.3f -> 0.000 0.000 0.000\n", cx, cy, cz); + + res = mol->residua; + while (res) { + atom = res->atoms; + while (atom) { + atom->x -= cx; + atom->y -= cy; + atom->z -= cz; + natom++; + atom=atom->next; + } + res = res->next; + } + +} + +void write_pdb(char *name, mol_type *mol) +{ + FILE *out; + res_type *res; + atom_type *atom; + int anum; + + out = fopen(name,"w"); + if (!out) { + if (_VERBOSE) printf("Can't open output file!\n"); + return; + } + fprintf(out,"REMARK 999 REBUILT BY PULCHRA V.%.2f\n", PULCHRA_VERSION); + anum=1; + res = mol->residua; + while (res) { + if (res->protein) { + if (!_BB_REARRANGE) { + atom = res->atoms; + while (atom) { + if (!(atom->name[0]=='D' && atom->name[1]=='U') && + !(atom->name[0]=='S' && atom->name[1]=='C') && + !(atom->name[0]=='C' && atom->name[1]=='M') && + !(atom->name[0]=='H' && !_REBUILD_H)) + fprintf(out, "ATOM %5d %-3s %3s %c%4d %8.3f%8.3f%8.3f\n", + anum++, atom->name, res->name, ' ', res->num, + atom->x, atom->y, atom->z); + atom=atom->next; + } + } else { + atom = res->atoms; + while (atom) { + if (!(atom->name[0]=='D' && atom->name[1]=='U') && + !(atom->name[0]=='S' && atom->name[1]=='C') && + !(atom->name[0]=='C' && atom->name[1]==' ') && + !(atom->name[0]=='O' && atom->name[1]==' ') && + !(atom->name[0]=='C' && atom->name[1]=='M') && + !(atom->name[0]=='H' && !_REBUILD_H)) + fprintf(out, "ATOM %5d %-3s %3s %c%4d %8.3f%8.3f%8.3f\n", + anum++, atom->name, res->name, ' ', res->num, + atom->x, atom->y, atom->z); + atom=atom->next; + } + atom = res->atoms; + while (atom) { + if (((atom->name[0]=='C' && atom->name[1]==' ') || + (atom->name[0]=='O' && atom->name[1]==' ')) && + !(atom->name[0]=='H' && !_REBUILD_H)) + fprintf(out, "ATOM %5d %-3s %3s %c%4d %8.3f%8.3f%8.3f\n", + anum++, atom->name, res->name, ' ', res->num, + atom->x, atom->y, atom->z); + atom=atom->next; + } + } + } + res = res->next; + } + fprintf(out,"TER\nEND\n"); + fclose(out); +} + + +void write_pdb_sg(char *name, mol_type *mol) +{ + FILE *out; + res_type *res; + atom_type *atom; + int anum; + + out = fopen(name,"w"); + if (!out) { + if (_VERBOSE) printf("Can't open output file!\n"); + return; + } + fprintf(out,"REMARK 999 REBUILT BY PULCHRA V.%.2f\n", PULCHRA_VERSION); + anum=1; + res = mol->residua; + while (res) { + if (res->protein) { + atom = res->atoms; + while (atom) { + if ((atom->name[0]=='C' && atom->name[1]=='A')) + fprintf(out, "ATOM %5d %-3s %3s %c%4d %8.3f%8.3f%8.3f\n", + anum++, atom->name, res->name, ' ', res->num, + atom->x, atom->y, atom->z); + atom=atom->next; + } + fprintf(out, "ATOM %5d %-3s %3s %c%4d %8.3f%8.3f%8.3f\n", + anum++, "CM ", res->name, ' ', res->num, + res->cmx, res->cmy, res->cmz); + } + res = res->next; + } + fprintf(out,"TER\nEND\n"); + fclose(out); +} + +real calc_distance(real x1, real y1, real z1, + real x2, real y2, real z2) +{ + real dx,dy,dz; + real dist2; + + dx = (x1) - (x2); + dy = (y1) - (y2); + dz = (z1) - (z2); + if (dx || dy || dz ) { + dist2 = dx*dx+dy*dy+dz*dz; + return (sqrt(dist2)); + } else + return 0.0; +} + +real calc_r14(real x1, real y1, real z1, + real x2, real y2, real z2, + real x3, real y3, real z3, + real x4, real y4, real z4) +{ + real r, dx, dy, dz; + real vx1, vy1, vz1, vx2, vy2, vz2, vx3, vy3, vz3; + real hand; + + dx = x4-x1; + dy = y4-y1; + dz = z4-z1; + + r = sqrt(dx*dx+dy*dy+dz*dz); + + vx1=x2-x1; + vy1=y2-y1; + vz1=z2-z1; + vx2=x3-x2; + vy2=y3-y2; + vz2=z3-z2; + vx3=x4-x3; + vy3=y4-y3; + vz3=z4-z3; + + hand = (vy1*vz2-vy2*vz1)*vx3+ + (vz1*vx2-vz2*vx1)*vy3+ + (vx1*vy2-vx2*vy1)*vz3; + + if (hand<0) r=-r; + + return r; +} + +real superimpose2(real **coords1, real **coords2, int npoints, real **tpoints, int ntpoints) +{ + real mat_s[3][3], mat_a[3][3], mat_b[3][3], mat_g[3][3]; + real mat_u[3][3], tmp_mat[3][3]; + real val, d, alpha, beta, gamma, x, y, z; + real cx1, cy1, cz1, cx2, cy2, cz2, tmpx, tmpy, tmpz; + int i, j, k, n; + + cx1=cy1=cz1=cx2=cy2=cz2=0.; + + for (i=0; i0.001); + + val=0.; + for (i=0; iatoms; + while (atom) { + if (atom->name[0]==aname[0] && atom->name[1]==aname[1] && atom->name[2]==aname[2]) { + return atom; + break; + } + atom = atom->next; + } + + return NULL; +} + + +void add_replace(res_type *res, char *aname, real x, real y, real z, int flags) +{ + atom_type *atom, *newatom; + + atom = res->atoms; + while (atom) { + if (atom->name[0]==aname[0] && atom->name[1]==aname[1] && atom->name[2]==aname[2]) { + atom->x = x; atom->y = y; atom->z = z; + atom->flag |= flags; + break; + } + atom = atom->next; + } + + if (!atom) { + newatom = (atom_type*)calloc(sizeof(atom_type),1); + newatom->x = x; + newatom->y = y; + newatom->z = z; + newatom->flag |= flags; + newatom->res = res; + newatom->name = (char*)calloc(4,1); + strcpy(newatom->name,aname); + + atom = res->atoms; + while (atom) { + if (atom->name[0]=='C' && atom->name[1]=='A') + break; + atom = atom->next; + } + if (aname[0]=='N' && aname[1]==' ') { + newatom->next = res->atoms; + res->atoms = newatom; + } else { + while (atom->next) atom=atom->next; + atom->next = newatom; + } + } +} + + +int **RBINS; +real **X_COORDS, **C_ALPHA; + +#ifdef COMPILE_BB + +void rebuild_backbone(void) +{ + + res_type *res, *prevres; + atom_type *atom; + real **cacoords, **tmpcoords, **tmpstat; + real x1, y1, z1; + real x2, y2, z2; + real x3, y3, z3; + real x4, y4, z4; + real r13_1, r13_2, r14; + real besthit, hit; + int bestpos; + int i, j, k, l, m, bin13_1, bin13_2, bin14, found, pro; + int b13_1, b13_2, b14; + real rmsd, total, maxrms; + FILE *debug, *out; + + if (_VERBOSE) printf("Rebuilding backbone...\n"); + + RBINS = (int**)calloc(sizeof(int*)*(chain_length+1),1); + for (i=0;iresidua; + while (res) { + atom = res->atoms; + while (atom) { + if (atom->name[0]=='C' && atom->name[1]=='A') { + X_COORDS[i][0] = atom->x; + X_COORDS[i][1] = atom->y; + X_COORDS[i][2] = atom->z; + i++; + } + atom = atom->next; + } + res = res->next; + } + + cacoords = (real**)calloc(sizeof(real*)*(8),1); + tmpcoords = (real**)calloc(sizeof(real*)*(8),1); + tmpstat = (real**)calloc(sizeof(real*)*(8),1); + for (i=0;i<8;i++) { + cacoords[i] = (real*)calloc(sizeof(real)*3,1);; + tmpcoords[i] = (real*)calloc(sizeof(real)*3,1);; + tmpstat[i] = (real*)calloc(sizeof(real)*3,1);; + } + + C_ALPHA = &X_COORDS[5]; + + // rebuild ends... + + for (i=0,j=0;i<5;i++,j++) + for (k=0;k<3;k++) + tmpcoords[j][k] = C_ALPHA[i][k]; + for (i=2,j=0;i<5;i++,j++) + for (k=0;k<3;k++) + cacoords[j][k] = C_ALPHA[i][k]; + for (i=0,j=0;i<3;i++,j++) + for (k=0;k<3;k++) + tmpstat[j][k] = C_ALPHA[i][k]; + + superimpose2(tmpstat,cacoords,3,tmpcoords,5); + + for (i=-2,j=0;i<0;i++,j++) + for (k=0;k<3;k++) + C_ALPHA[i][k] = tmpcoords[j][k]; + + for (i=chain_length-5,j=0;iresidua; + + + total = maxrms = 0.0; + + for (i=0;i9) bin13_1=9; + if (bin13_2>9) bin13_2=9; + if (bin14>73) bin14=73; + + RBINS[i][0] = bin13_1; + RBINS[i][1] = bin13_2; + RBINS[i][2] = bin14; + + cacoords[0][0] = x1; + cacoords[0][1] = y1; + cacoords[0][2] = z1; + + cacoords[1][0] = x2; + cacoords[1][1] = y2; + cacoords[1][2] = z2; + + cacoords[2][0] = x3; + cacoords[2][1] = y3; + cacoords[2][2] = z3; + + cacoords[3][0] = x4; + cacoords[3][1] = y4; + cacoords[3][2] = z4; + + pro = 0; + + if (prevres && !strncmp(prevres->name,"PRO",3)) { + j=0; + besthit=1000.; + bestpos=0; + do { + hit = abs(nco_stat_pro[j].bins[0]-bin13_1)+abs(nco_stat_pro[j].bins[1]-bin13_2)+0.2*abs(nco_stat_pro[j].bins[2]-bin14); + if (hit=0 && hit>1e-3); + for (j=0;j<4;j++) { + for (k=0;k<3;k++) { + tmpstat[j][k] = nco_stat_pro[bestpos].data[j][k]; + } + } + for (j=0;j<8;j++) { + for (k=0;k<3;k++) { + tmpcoords[j][k] = nco_stat_pro[bestpos].data[j][k]; + } + } + } else { + j=0; + besthit=1000.; + bestpos=0; + do { + hit = abs(nco_stat[j].bins[0]-bin13_1)+abs(nco_stat[j].bins[1]-bin13_2)+0.2*abs(nco_stat[j].bins[2]-bin14); + if (hit=0 && hit>1e-3); + for (j=0;j<4;j++) { + for (k=0;k<3;k++) { + tmpstat[j][k] = nco_stat[bestpos].data[j][k]; + } + } + for (j=0;j<8;j++) { + for (k=0;k<3;k++) { + tmpcoords[j][k] = nco_stat[bestpos].data[j][k]; + } + } + } + + rmsd=superimpose2(cacoords, tmpstat, 4, tmpcoords, 8); + + total += rmsd; + if (rmsd>maxrms) maxrms=rmsd; + +// add-or-replace + + if (prevres) { + add_replace(prevres, "C ", tmpcoords[4][0], tmpcoords[4][1], tmpcoords[4][2], FLAG_BACKBONE); + add_replace(prevres, "O ", tmpcoords[5][0], tmpcoords[5][1], tmpcoords[5][2], FLAG_BACKBONE); + } + + if (res) { + add_replace(res, "N ", tmpcoords[6][0], tmpcoords[6][1], tmpcoords[6][2], FLAG_BACKBONE); + } + + prevres = res; + if (res) + res = res->next; + } + + if (_VERBOSE) printf("Backbone rebuilding deviation: average = %.3f, max = %.3f\n", total/(real)chain_length, maxrms); +} + +#endif + + +#ifdef COMPILE_ROT + +typedef struct _rot_struct { + int r13_1, r13_2, r14; + int nc; + real ***coords; + struct _rot_struct *next; +} rot_struct; + +rot_struct *rotamers[20]; + +/* this is obsolete in a standalone version of PULCHRA */ +void read_rotamers(void) +{ + FILE *inp; + char buf[1000]; + char dum[100]; + int aa, i, j, k, l, n; + rot_struct *new_rot, *last_rot; + real x, y, z; + + if (_VERBOSE) printf("Reading rotamer library...\n"); + + inp = fopen("NEWROT","r"); + last_rot=NULL; + while (!feof(inp)) { + if (fgets(buf,1000,inp)==buf) { + if (buf[0]=='A') { + sscanf(buf,"%s %d", dum, &aa); + if (last_rot) last_rot->next = NULL; + last_rot = NULL; + if (fgets(buf,1000,inp)!=buf) break; + } +// printf("aa: %d\n", aa); + if (aa==20) break; + sscanf(buf,"%d %d %d %s %d", &i, &j, &k, dum, &l); + new_rot = (rot_struct*)calloc(sizeof(rot_struct),1); +// printf("%d %d %d nc: %d\n", i, j, k, l); + new_rot->r13_1 = i; + new_rot->r13_2 = j; + new_rot->r14 = k; + new_rot->nc = l; + new_rot->next = NULL; + new_rot->coords = (real***)calloc(sizeof(real**)*l,1); + for (i=0;icoords[i]=(real**)calloc(sizeof(real*)*(nheavy[aa]+1),1); + for (j=0;j<(nheavy[aa]+1);j++) { + new_rot->coords[i][j]=(real*)calloc(sizeof(real)*3,1); + } + } + for (i=0;icoords[i][j][0]=x; + new_rot->coords[i][j][1]=y; + new_rot->coords[i][j][2]=z; + } + if (last_rot) { + last_rot->next = new_rot; + } else { + rotamers[aa] = new_rot; + } + last_rot = new_rot; + } + } + } + fclose(inp); +} + + +void cross(real *v1, real *v2, real *v3) +{ + v3[0] = v1[1]*v2[2]-v1[2]*v2[1]; + v3[1] = v1[2]*v2[0]-v1[0]*v2[2]; + v3[2] = v1[0]*v2[1]-v1[1]*v2[0]; +} + +void norm(real *v) +{ + real d; + + d = sqrt(v[0]*v[0]+v[1]*v[1]+v[2]*v[2]); + v[0] /= d; + v[1] /= d; + v[2] /= d; +} + + +int check_xvol(res_type *res) +{ + res_type *res2; + atom_type *atom1, *atom2; + real dx, dy, dz, dd; + + res2 = chain->residua; + + while (res2) { + atom2 = res2->atoms; + if (res!=res2) { + while (atom2) { + atom1 = res->atoms; + while (atom1) { + if (atom1->flag & FLAG_SIDECHAIN) { + dx = atom1->x-atom2->x; + dy = atom1->y-atom2->y; + dz = atom1->z-atom2->z; + dd = dx*dx+dy*dy+dz*dz; + if (dd<(1.7*1.7)) { + return 1; + } + } + atom1=atom1->next; + } + atom2=atom2->next; + } + } + res2=res2->next; + } + + return 0; +} + + +real ***SORTED_ROTAMERS; + +void rebuild_sidechains(void) +{ + FILE *out; + res_type *res, *prevres, *testres; + atom_type *atom, *atom1, *atom2; + real **cacoords, **tmpcoords, **tmpstat; + real x1, y1, z1; + real x2, y2, z2; + real x3, y3, z3; + real x4, y4, z4; + real x5, y5, z5; + real r14, r13_1, r13_2; + real dx, dy, dz, dd; + real hit, besthit; + int exvol, bestpos; + int i, j, k, l, m, bin13_1, bin13_2, bin14; + real rmsd, total; + real v1[3], v2a[3], v2b[3], v2[3], v3[3]; + int nsc, nca; + real cax, cay, caz; + real **lsys, **vv, **sc; + char scn[12][4]; + rot_struct *rot; + int ok, last_a, last_b, last_c, last_d, jpos; + int jx, jy, jz, jxi, jyi, jzi, b13_1, b13_2, b14, jm; + int crot, bestrot, minexvol, totexvol, rtried, pos, cpos; + real cmx, cmy, cmz, ddx, ddy, ddz, ddd, bestdd; + real sort_rot[100][2]; + + if (_VERBOSE) printf("Rebuilding side chains...\n"); + + lsys = (real**)calloc(sizeof(real*)*3,1); + vv = (real**)calloc(sizeof(real*)*3,1); + sc = (real**)calloc(sizeof(real*)*12,1); + for (i=0;i<12;i++) + sc[i] = (real*)calloc(sizeof(real)*3,1); + for (i=0;i<3;i++) { + lsys[i] = (real*)calloc(sizeof(real)*3,1); + vv[i] = (real*)calloc(sizeof(real)*3,1); + } + + SORTED_ROTAMERS = (real***)calloc(sizeof(real**)*(chain_length+1),1); + for (i=0;iresidua; + totexvol = 0; + + for (i=0;iname,"GLY",3) || !res->protein) { + if (res->next) res = res->next; + continue; + } + + x1 = C_ALPHA[i-2][0]; + y1 = C_ALPHA[i-2][1]; + z1 = C_ALPHA[i-2][2]; + x2 = C_ALPHA[i-1][0]; + y2 = C_ALPHA[i-1][1]; + z2 = C_ALPHA[i-1][2]; + x3 = C_ALPHA[i][0]; + y3 = C_ALPHA[i][1]; + z3 = C_ALPHA[i][2]; + x4 = C_ALPHA[i+1][0]; + y4 = C_ALPHA[i+1][1]; + z4 = C_ALPHA[i+1][2]; + + bin13_1 = RBINS[i][0]; + bin13_2 = RBINS[i][1]; + bin14 = RBINS[i][2]; + + v1[0] = x4-x2; + v1[1] = y4-y2; + v1[2] = z4-z2; + + v2a[0] = x4-x3; + v2a[1] = y4-y3; + v2a[2] = z4-z3; + + v2b[0] = x3-x2; + v2b[1] = y3-y2; + v2b[2] = z3-z2; + + cross(v2a, v2b, v2); + cross(v1, v2, v3); + + norm(v1); + norm(v2); + norm(v3); + +// gather 10 closest rotamer conformations... + + for (j=0;j<10;j++) + SORTED_ROTAMERS[i][j][0] = 500.; + + j = 0; + besthit = 1000.; + bestpos = 0; + do { + if (rot_stat_idx[j][0]==res->type) { + hit = abs(rot_stat_idx[j][1]-bin13_1)+abs(rot_stat_idx[j][2]-bin13_2)+0.2*abs(rot_stat_idx[j][3]-bin14); + if (hit=0 && hitk;l--) { + SORTED_ROTAMERS[i][l][0]=SORTED_ROTAMERS[i][l-1][0]; + SORTED_ROTAMERS[i][l][1]=SORTED_ROTAMERS[i][l-1][1]; + } + SORTED_ROTAMERS[i][k][0]=hit; + SORTED_ROTAMERS[i][k][1]=j; + } + } + j++; + } while (rot_stat_idx[j][0]>=0); + + + besthit = SORTED_ROTAMERS[i][0][0]; + bestpos = SORTED_ROTAMERS[i][0][1]; + + +// new rebuild... + + pos = rot_stat_idx[bestpos][5]; + nsc = nheavy[res->type]+1; + + if (_PDB_SG) { // more than one rotamer - check SC + bestdd = 100.; crot = 0; + for (l=0;l<2;l++) { // check two closest conformations + cpos = SORTED_ROTAMERS[i][l][1]; + for (m=0;mcmx-cmx; + ddy = res->cmy-cmy; + ddz = res->cmz-cmz; + ddx *= ddx; + ddy *= ddy; + ddz *= ddz; + ddd = ddx+ddy+ddz; + if (dddtype+j-1], sc[j][0], sc[j][1], sc[j][2], FLAG_SIDECHAIN); + } + + if (res->next) res = res->next; + + } // i++, next res + + for (i=0;i<12;i++) + free(sc[i]); + for (i=0;i<3;i++) { + free(lsys[i]); + free(vv[i]); + } + free(sc); + free(lsys); + free(vv); +} + + +typedef struct _atom_list { + atom_type *atom; + struct _atom_list *next; +} atom_list; + +int get_conflicts(res_type *res, atom_list ****grid, int xgrid, int ygrid, int zgrid) +{ + atom_list *llist; + atom_type *atom, *atom2; + int i, j, k, x, y, z; + int ii, jj, kk, con, iter, maxcon, merged; + real dx, dy, dz, dd; + + con = 0; + atom = res->atoms; + while (atom) { + i = atom->gx; + j = atom->gy; + k = atom->gz; + for (ii=i-2;ii<=i+2;ii++) + for (jj=j-2;jj<=j+2;jj++) + for (kk=k-2;kk<=k+2;kk++) { + if (ii>=0 && ii=0 && jj=0 && kkatom; + if (atom && atom2 && res && atom2->res) { + merged=0; + if (res==atom2->res) { // self-xvol + if (atom->flag & FLAG_SIDECHAIN && atom2->flag & FLAG_SIDECHAIN) merged=1; + if (atom->flag & FLAG_BACKBONE && atom2->flag & FLAG_BACKBONE) merged=1; + if (atom->name[0]=='C' && atom->name[1]=='A' && atom2->name[0]=='C' && atom2->name[1]=='B') merged=1; + if (atom->name[0]=='C' && atom->name[1]=='B' && atom2->name[0]=='C' && atom2->name[1]=='A') merged=1; + if (res->name[0]=='P') { + if (atom->name[0]=='C' && atom->name[1]=='D' && atom2->name[0]=='N' && atom2->name[1]==' ') merged=1; + if (atom->name[0]=='N' && atom->name[1]==' ' && atom2->name[0]=='C' && atom2->name[1]=='D') merged=1; + } + + if (!merged) { +// printf("merged: %s[%d] %s-%s %d %d\n", res->name,res->num,atom->name,atom2->name,atom->flag,atom2->flag); + } + } else + if (res->next==atom2->res || res==atom2->res->next) { + if (atom->name[0]=='C' && atom->name[1]==' ' && atom2->name[0]=='N' && atom2->name[1]==' ') merged=1; + if (atom->name[0]=='N' && atom->name[1]==' ' && atom2->name[0]=='C' && atom2->name[1]==' ') merged=1; + } + if (atom->flag & FLAG_BACKBONE && atom2->flag & FLAG_BACKBONE) merged=1; // for now + if (atom->flag & FLAG_SCM || atom2->flag & FLAG_SCM) merged=1; // for now + if (!merged) { + dx = atom->x-atom2->x; + dx*=dx; + dy = atom->y-atom2->y; + dy*=dy; + dz = atom->z-atom2->z; + dz*=dz; + dd = dx+dy+dz; + if (dd<_SG_XVOL_DIST*_SG_XVOL_DIST) { + con++; + } + } + } + llist = llist->next; + } + } + } + atom = atom->next; + } + + return con; +} + +int display_conflicts(res_type *res, atom_list ****grid, int xgrid, int ygrid, int zgrid) +{ + atom_list *llist; + atom_type *atom, *atom2; + int i, j, k, x, y, z; + int ii, jj, kk, con, iter, maxcon, merged; + real dx, dy, dz, dd; + + con = 0; + atom = res->atoms; + while (atom) { + i = atom->gx; + j = atom->gy; + k = atom->gz; + for (ii=i-2;ii<=i+2;ii++) + for (jj=j-2;jj<=j+2;jj++) + for (kk=k-2;kk<=k+2;kk++) { + if (ii>=0 && ii=0 && jj=0 && kkatom; + if (atom && atom2 && res && atom2->res) { + merged=0; + if (res==atom2->res) { // self-xvol + if (atom->flag & FLAG_SIDECHAIN && atom2->flag & FLAG_SIDECHAIN) merged=1; + if (atom->flag & FLAG_BACKBONE && atom2->flag & FLAG_BACKBONE) merged=1; + if (atom->name[0]=='C' && atom->name[1]=='A' && atom2->name[0]=='C' && atom2->name[1]=='B') merged=1; + if (atom->name[0]=='C' && atom->name[1]=='B' && atom2->name[0]=='C' && atom2->name[1]=='A') merged=1; + if (res->name[0]=='P') { + if (atom->name[0]=='C' && atom->name[1]=='D' && atom2->name[0]=='N' && atom2->name[1]==' ') merged=1; + if (atom->name[0]=='N' && atom->name[1]==' ' && atom2->name[0]=='C' && atom2->name[1]=='D') merged=1; + } + if (!merged) { +// printf("merged: %s[%d] %s-%s %d %d\n", res->name,res->num,atom->name,atom2->name,atom->flag,atom2->flag); + } + } else + if (res->next==atom2->res || res==atom2->res->next) { + if (atom->name[0]=='C' && atom->name[1]==' ' && atom2->name[0]=='N' && atom2->name[1]==' ') merged=1; + if (atom->name[0]=='N' && atom->name[1]==' ' && atom2->name[0]=='C' && atom2->name[1]==' ') merged=1; + } + if (atom->flag & FLAG_BACKBONE && atom2->flag & FLAG_BACKBONE) merged=1; // for now + if (atom->flag & FLAG_SCM || atom2->flag & FLAG_SCM) merged=1; // for now + if (!merged) { + dx = atom->x-atom2->x; + dx*=dx; + dy = atom->y-atom2->y; + dy*=dy; + dz = atom->z-atom2->z; + dz*=dz; + dd = dx+dy+dz; + if (dd<1.6*1.6) { + printf("STERIC CONFLICT: %s[%d]%s-%s[%d]%s\n", atom->res->name,atom->res->num,atom->name,atom2->res->name,atom2->res->num,atom2->name); + con++; + } + } + } + llist = llist->next; + } + } + } + atom = atom->next; + } + + return con; +} + + +void allocate_grid(atom_list *****grid_, int *xgrid_, int *ygrid_, int *zgrid_) +{ + static int xgrid, ygrid, zgrid; + static atom_list ****grid = NULL; + atom_list *llist, *alist; + real min[3], max[3]; + res_type *res, *worst; + atom_type *atom, *atom2; + int i, j, x, y, z; + + if (!grid && chain->residua && chain->residua->atoms) { + res = chain->residua; + min[0]=max[0]=res->atoms->x; + min[1]=max[1]=res->atoms->y; + min[2]=max[2]=res->atoms->z; + while (res) { + atom = res->atoms; + while (atom) { + if (atom->xx; + if (atom->yy; + if (atom->zz; + if (atom->x>max[0]) max[0]=atom->x; + if (atom->y>max[1]) max[1]=atom->y; + if (atom->z>max[2]) max[2]=atom->z; + atom = atom->next; + } + res = res->next; + } + + xgrid = (max[0]-min[0])/GRID_RES; + ygrid = (max[1]-min[1])/GRID_RES; + zgrid = (max[2]-min[2])/GRID_RES; + + if (_VERBOSE) printf("Allocating grid (%d %d %d)...\n", xgrid, ygrid, zgrid); + + grid = (atom_list****)calloc(sizeof(atom_list***)*(xgrid+1),1); + for (i=0;iresidua; + while (res) { + atom = res->atoms; + while (atom) { + x = xgrid*(atom->x-min[0])/(max[0]-min[0]); + y = ygrid*(atom->y-min[1])/(max[1]-min[1]); + z = zgrid*(atom->z-min[2])/(max[2]-min[2]); + alist = (atom_list*)calloc(sizeof(atom_list),1); + alist->atom = atom; + atom->gx = x; + atom->gy = y; + atom->gz = z; + if (grid[x][y][z]!=NULL) { + llist = grid[x][y][z]; + while (llist->next) llist=llist->next; + llist->next = alist; + } else { + grid[x][y][z]=alist; + } + atom = atom->next; + } + res = res->next; + } + } else { + if (_VERBOSE) printf("Grid already allocated (%d %d %d)\n", xgrid, ygrid, zgrid); + } + + *grid_ = grid; + *xgrid_ = xgrid; + *ygrid_ = ygrid; + *zgrid_ = zgrid; +} + +void optimize_exvol(void) +{ + real min[3], max[3]; + res_type *res, *worst; + atom_type *atom, *atom2; + int xgrid, ygrid, zgrid; + atom_list ****grid, *llist, *alist; + int i, j, k, l, m, x, y, z; + int ii, jj, kk, con, iter, maxcon, totcon; + int cpos, bestpos, pos, con0; + real v1[3], v2a[3], v2b[3], v2[3], v3[3]; + int nsc, nca; + real cax, cay, caz; + real **lsys, **vv, **sc; + real x1, y1, z1; + real x2, y2, z2; + real x3, y3, z3; + real x4, y4, z4; + + min[0]=1e5; + min[1]=1e5; + min[2]=1e5; + max[0]=-1e5; + max[1]=-1e5; + max[2]=-1e5; + + lsys = (real**)calloc(sizeof(real*)*3,1); + vv = (real**)calloc(sizeof(real*)*3,1); + sc = (real**)calloc(sizeof(real*)*12,1); + for (i=0;i<12;i++) + sc[i] = (real*)calloc(sizeof(real)*3,1); + for (i=0;i<3;i++) { + lsys[i] = (real*)calloc(sizeof(real)*3,1); + vv[i] = (real*)calloc(sizeof(real)*3,1); + } + + allocate_grid(&grid, &xgrid, &ygrid, &zgrid); + + if (_VERBOSE) printf("Finding excluded volume conflicts...\n"); + + iter = 0; + + do { +//printf("ITER: %d\n", iter); + + maxcon = 0; + totcon=0; + + res = chain->residua; + while (res) { + if (res->protein) { + con = get_conflicts(res, grid, xgrid, ygrid, zgrid); + if (con>0) { + totcon+=con; + if (con>maxcon) { + maxcon = con; + worst = res; + } + } + } + res = res->next; + } + + if (_VERBOSE && iter==0) { + printf("Total number of conflicts: %d\n", totcon); + } + + if (totcon==0) break; + + if (_VERBOSE && iter==0) { + printf("Maximum number of conflicts: %s[%d] : %d\n", worst->name, worst->num, maxcon); + } + + totcon=0; + + if (maxcon>0) { + +// try to fix... + + res = chain->residua; + for (i=0;iname,"GLY",3) || !res->protein) { + if (res->next) res = res->next; + continue; + } + + nsc = nheavy[res->type]+1; + + x1 = C_ALPHA[i-2][0]; + y1 = C_ALPHA[i-2][1]; + z1 = C_ALPHA[i-2][2]; + x2 = C_ALPHA[i-1][0]; + y2 = C_ALPHA[i-1][1]; + z2 = C_ALPHA[i-1][2]; + x3 = C_ALPHA[i][0]; + y3 = C_ALPHA[i][1]; + z3 = C_ALPHA[i][2]; + x4 = C_ALPHA[i+1][0]; + y4 = C_ALPHA[i+1][1]; + z4 = C_ALPHA[i+1][2]; + + v1[0] = x4-x2; + v1[1] = y4-y2; + v1[2] = z4-z2; + + v2a[0] = x4-x3; + v2a[1] = y4-y3; + v2a[2] = z4-z3; + + v2b[0] = x3-x2; + v2b[1] = y3-y2; + v2b[2] = z3-z2; + + cross(v2a, v2b, v2); + cross(v1, v2, v3); + + norm(v1); + norm(v2); + norm(v3); + + con = get_conflicts(res, grid, xgrid, ygrid, zgrid); + + if (con>0) { + + bestpos=0; + con0 = 100; + for (l=0;l<10;l++) { // check two closest conformations + cpos = SORTED_ROTAMERS[i][l][1]; + for (m=0;mtype+j-1], sc[j][0], sc[j][1], sc[j][2], FLAG_SIDECHAIN); + } + con = get_conflicts(res, grid, xgrid, ygrid, zgrid); +//printf("test: %d\n", con); + + if (contype+j-1], sc[j][0], sc[j][1], sc[j][2], FLAG_SIDECHAIN); + } + } + + + + res=res->next; + + } // i + } + + iter++; + + } while (iter<_XVOL_ITER); + + + if (_VERBOSE) { + if (totcon>0) + printf("WARNING: %d steric conflict(s) are still there.\n", totcon); + else + printf("All steric conflicts removed.\n"); + } + + for (i=0;i<12;i++) + free(sc[i]); + for (i=0;i<3;i++) { + free(lsys[i]); + free(vv[i]); + } + free(sc); + free(lsys); + free(vv); + + +} + + +void vcross(real ax,real ay,real az,real bx,real by,real bz,real *cx,real *cy,real *cz) +{ + *cx = ay * bz - by * az; + *cy = az * bx - bz * ax; + *cz = ax * by - bx * ay; +} + +real vdot(real ax,real ay,real az,real bx,real by,real bz) +{ + return ax*bx+ay*by+az*bz; +} + +real calc_torsion(atom_type *a1, atom_type *a2, atom_type *a3, atom_type *a4) +{ + real v12x, v12y, v12z; + real v43x, v43y, v43z; + real zx, zy, zz; + real px, py, pz; + real xx, xy, xz; + real yx, yy, yz; + real u, v, angle; + + v12x = a1->x-a2->x; + v12y = a1->y-a2->y; + v12z = a1->z-a2->z; + + v43x = a4->x-a3->x; + v43y = a4->y-a3->y; + v43z = a4->z-a3->z; + + zx = a2->x-a3->x; + zy = a2->y-a3->y; + zz = a2->z-a3->z; + + vcross(zx,zy,zz,v12x,v12y,v12z,&px,&py,&pz); + vcross(zx,zy,zz,v43x,v43y,v43z,&xx,&xy,&xz); + vcross(zx,zy,zz,xx,xy,xz,&yx,&yy,&yz); + + u = vdot(xx,xy,xz,xx,xy,xz); + v = vdot(yx,yy,yz,yx,yy,yz); + + angle = 360.; + + if (u<0. || v<0.) return angle; + + u = vdot(px,py,pz,xx,xy,xz) / sqrt(u); + v = vdot(px,py,pz,yx,yy,yz) / sqrt(v); + + if (u != 0.0 || v != 0.0) angle = atan2(v, u) * RADDEG; + + + return angle; + +} + + +// Ca-N-C-Cb angle should be close to 34 deg + +void chirality_check(void) +{ + int i; + atom_type *a_ca, *a_n, *a_c, *a_cb; + atom_type *atom; + res_type *res; + real angle; + real nx, ny, nz; + real px, py, pz; + real qx, qy, qz; + real rx, ry, rz; + real xx, xy, xz; + real yx, yy, yz; + real dd, costheta, sintheta; + + if (_VERBOSE) printf("Checking chirality...\n"); + res = chain->residua; + while (res) { + a_ca = a_n = a_c = a_cb = NULL; + a_ca = find_atom(res,"CA "); + a_n = find_atom(res,"N "); + a_c = find_atom(res,"C "); + a_cb = find_atom(res,"CB "); + if (a_ca && a_n && a_c && a_cb) { + angle = calc_torsion(a_ca, a_n, a_c, a_cb); + if (angle<0.) { + if (_VERBOSE) printf("WARNING: D-aa detected at %s %3d : %5.2f", res->name, res->num, angle); + xx = a_ca->x-a_n->x; + xy = a_ca->y-a_n->y; + xz = a_ca->z-a_n->z; + yx = a_c->x-a_ca->x; + yy = a_c->y-a_ca->y; + yz = a_c->z-a_ca->z; + vcross(xx,xy,xz,yx,yy,yz,&nx,&ny,&nz); + dd = sqrt(nx*nx+ny*ny+nz*nz); + nx /= dd; + ny /= dd; + nz /= dd; + // nx, ny, nz = reflection plane normal + rx = xx-yx; + ry = xy-yy; + rz = xz-yz; + dd = sqrt(rx*rx+ry*ry+rz*rz); + rx /= dd; + ry /= dd; + rz /= dd; + costheta = -1.; + sintheta = 0.; + atom = res->atoms; + while (atom) { + if (atom->flag & FLAG_SIDECHAIN) { + px = atom->x-a_ca->x; + py = atom->y-a_ca->y; + pz = atom->z-a_ca->z; + qx = qy = qz = 0.; + qx += (costheta + (1 - costheta) * rx * rx) * px; + qx += ((1 - costheta) * rx * ry - rz * sintheta) * py; + qx += ((1 - costheta) * rx * rz + ry * sintheta) * pz; + qy += ((1 - costheta) * rx * ry + rz * sintheta) * px; + qy += (costheta + (1 - costheta) * ry * ry) * py; + qy += ((1 - costheta) * ry * rz - rx * sintheta) * pz; + qz += ((1 - costheta) * rx * rz - ry * sintheta) * px; + qz += ((1 - costheta) * ry * rz + rx * sintheta) * py; + qz += (costheta + (1 - costheta) * rz * rz) * pz; + qx += a_ca->x; + qy += a_ca->y; + qz += a_ca->z; + atom->x = qx; + atom->y = qy; + atom->z = qz; + } + atom = atom->next; + } + angle = calc_torsion(a_ca, a_n, a_c, a_cb); + if (_VERBOSE) printf(", fixed : %5.2f\n", angle); + } + } + res = res->next; + } +} + + +#endif + +real hb_energy(res_type *res, atom_list ****grid, int xgrid, int ygrid, int zgrid) +{ + atom_type *atom, *c_atom1, *o_atom1, *n_atom1, *c_atom2, *o_atom2, *n_atom2, *tmp_atom; + atom_type h_atom; + int i, j, k, ii, jj, kk; + atom_list *llist, *alist; + real dx, dy, dz, dist, min_dist1, min_dist2; + real hx1, hy1, hz1, dd; + real dno, dnc, dho, dhc; + real ene, Q; + + ene = 1e3; + + if (!res || !res->prev) return ene; + + Q = -27888.0; // DSSP h-bond energy constant + + c_atom1 = o_atom1 = n_atom1 = NULL; + + atom = res->prev->atoms; + while (atom) { + if (atom->name[0]=='C' && atom->name[1]==' ') c_atom1 = atom; + if (atom->name[0]=='O' && atom->name[1]==' ') o_atom1 = atom; + atom = atom->next; + } + + atom = res->atoms; + while (atom) { + if (atom->name[0]=='N' && atom->name[1]==' ') { n_atom1 = atom; break; } + atom = atom->next; + } + +// first bond + + min_dist2 = 1e10; + o_atom2 = c_atom2 = NULL; + if (n_atom1) { + i = n_atom1->gx; + j = n_atom1->gy; + k = n_atom1->gz; + for (ii=i-1;ii<=i+1;ii++) { + for (jj=j-1;jj<=j+1;jj++) { + for (kk=k-1;kk<=k+1;kk++) { + if (ii>=0 && ii=0 && jj=0 && kk<=zgrid) { + llist = grid[ii][jj][kk]; + while (llist) { + if (llist->atom->name[0]=='O' && llist->atom->name[1]==' ' && abs(llist->atom->res->locnum-n_atom1->res->locnum)>2) { + tmp_atom = llist->atom; + dx = n_atom1->x-tmp_atom->x; + dy = n_atom1->y-tmp_atom->y; + dz = n_atom1->z-tmp_atom->z; + dist = dx*dx+dy*dy+dz*dz; + if (distnext; + } + } + } + } + } + } + + if (o_atom2) { + atom = o_atom2->res->atoms; + while (atom) { + if (atom->name[0]=='C' && atom->name[1]==' ') { c_atom2 = atom; break; } + atom = atom->next; + } + if (c_atom2) { + hx1 = o_atom1->x-c_atom1->x; + hy1 = o_atom1->y-c_atom1->y; + hz1 = o_atom1->z-c_atom1->z; + dd = -1.081f/sqrt(hx1*hx1+hy1*hy1+hz1*hz1); + hx1 *= dd; + hy1 *= dd; + hz1 *= dd; + + hx1 += n_atom1->x; + hy1 += n_atom1->y; + hz1 += n_atom1->z; + + add_replace(n_atom1->res, "H ", hx1, hy1, hz1, FLAG_BACKBONE); + + // dno + dx = n_atom1->x-o_atom2->x; + dy = n_atom1->y-o_atom2->y; + dz = n_atom1->z-o_atom2->z; + dno = sqrt(dx*dx+dy*dy+dz*dz); + + // dnc + dx = n_atom1->x-c_atom2->x; + dy = n_atom1->y-c_atom2->y; + dz = n_atom1->z-c_atom2->z; + dnc = sqrt(dx*dx+dy*dy+dz*dz); + + // dho + dx = hx1-o_atom2->x; + dy = hy1-o_atom2->y; + dz = hz1-o_atom2->z; + dho = sqrt(dx*dx+dy*dy+dz*dz); + + // dhc + dx = hx1-c_atom2->x; + dy = hy1-c_atom2->y; + dz = hz1-c_atom2->z; + dhc = sqrt(dx*dx+dy*dy+dz*dz); + + if (dho<0.01F || dhc<0.01F || dnc<0.01F || dno<0.01F) { + ene = -10.0; + } else { + ene = 0.001*(Q/dho - Q/dhc + Q/dnc - Q/dno); + } + } + } + +/****** +// second bond + + min_dist2 = 1e10; + n_atom2 = NULL; + if (n_atom1) { + i = o_atom1->gx; + j = o_atom1->gy; + k = o_atom1->gz; + for (ii=i-1;ii<=i+1;ii++) { + for (jj=j-1;jj<=j+1;jj++) { + for (kk=k-1;kk<=k+1;kk++) { + if (ii>=0 && ii=0 && jj=0 && kk<=zgrid) { + llist = grid[ii][jj][kk]; + while (llist) { + if (llist->atom->name[0]=='N' && llist->atom->name[1]==' ' && (abs(llist->atom->res->locnum-n_atom1->res->locnum)>2)) { + tmp_atom = llist->atom; + if (tmp_atom->res!=c_atom2->res) { + dx = o_atom1->x-tmp_atom->x; + dy = o_atom1->y-tmp_atom->y; + dz = o_atom1->z-tmp_atom->z; + dist = dx*dx+dy*dy+dz*dz; + if (distnext; + } + } + } + } + } + } + + if (n_atom2) { + c_atom2 = o_atom2 = NULL; + atom = n_atom2->res->atoms; + while (atom) { + if (atom->name[0]=='C' && atom->name[1]==' ') { c_atom2 = atom; } + if (atom->name[0]=='O' && atom->name[1]==' ') { c_atom2 = atom; } + atom = atom->next; + } + + if (c_atom2) { + hx1 = o_atom1->x-c_atom1->x; + hy1 = o_atom1->y-c_atom1->y; + hz1 = o_atom1->z-c_atom1->z; + dd = -1.081f/sqrt(hx1*hx1+hy1*hy1+hz1*hz1); + hx1 *= dd; + hy1 *= dd; + hz1 *= dd; + + hx1 += n_atom1->x; + hy1 += n_atom1->y; + hz1 += n_atom1->z; + + } +*******/ + + + return ene; +} + +// rotates a point around a vector +void rot_point_vector(real *x, real *y, real *z, real u, real v, real w, real angle) +{ + real ux, uy, uz, vx, vy, vz, wx, wy, wz, sa, ca; + + sa = sinf(10.0*M_PI*angle/180.0); + ca = cosf(10.0*M_PI*angle/180.0); + + ux = u**x; + uy = u**y; + uz = u**z; + vx = v**x; + vy = v**y; + vz = v**z; + wx = w**x; + wy = w**y; + wz = w**z; + + *x = u*(ux+vy+wz)+(*x*(v*v+w*w)-u*(vy+wz))*ca+(-wy+vz)*sa; + *y = v*(ux+vy+wz)+(*y*(u*u+w*w)-v*(ux+wz))*ca+( wx-uz)*sa; + *z = w*(ux+vy+wz)+(*z*(u*u+v*v)-w*(ux+vy))*ca+(-vx+uy)*sa; +} + + +// rotates a peptide plate + +void rot_peptide(res_type *res, real angle) +{ + atom_type *atom, *c_atom, *o_atom, *n_atom, *ca_atom1, *ca_atom2; + real u, v, w, x, y, z, dd; + + if (!res || !res->prev) return; + + c_atom = o_atom = n_atom = ca_atom1 = ca_atom2 = NULL; + + atom = res->prev->atoms; + while (atom) { + if (atom->name[0]=='C' && atom->name[1]=='A') ca_atom1 = atom; + if (atom->name[0]=='C' && atom->name[1]==' ') c_atom = atom; + if (atom->name[0]=='O' && atom->name[1]==' ') o_atom = atom; + atom = atom->next; + } + + atom = res->atoms; + while (atom) { + if (atom->name[0]=='C' && atom->name[1]=='A') ca_atom2 = atom; + if (atom->name[0]=='N' && atom->name[1]==' ') n_atom = atom; + atom = atom->next; + } + + if (c_atom && o_atom && n_atom && ca_atom1 && ca_atom2) { + u = ca_atom2->x-ca_atom1->x; + v = ca_atom2->y-ca_atom1->y; + w = ca_atom2->z-ca_atom1->z; + dd = 1.0f/sqrt(u*u+v*v+w*w); + u*=dd; v*=dd; w*=dd; // normalize ca-ca vector + x = n_atom->x-ca_atom1->x; + y = n_atom->y-ca_atom1->y; + z = n_atom->z-ca_atom1->z; + rot_point_vector(&x, &y, &z, u, v, w, angle); + n_atom->x = x+ca_atom1->x; + n_atom->y = y+ca_atom1->y; + n_atom->z = z+ca_atom1->z; + x = c_atom->x-ca_atom1->x; + y = c_atom->y-ca_atom1->y; + z = c_atom->z-ca_atom1->z; + rot_point_vector(&x, &y, &z, u, v, w, angle); + c_atom->x = x+ca_atom1->x; + c_atom->y = y+ca_atom1->y; + c_atom->z = z+ca_atom1->z; + x = o_atom->x-ca_atom1->x; + y = o_atom->y-ca_atom1->y; + z = o_atom->z-ca_atom1->z; + rot_point_vector(&x, &y, &z, u, v, w, angle); + o_atom->x = x+ca_atom1->x; + o_atom->y = y+ca_atom1->y; + o_atom->z = z+ca_atom1->z; + } + +} + +void optimize_backbone(mol_type *chain) +{ + int xgrid, ygrid, zgrid; + atom_list ****grid; + atom_type *atom; + res_type *res; + real ene, min_ene, tot1, tot2; + int i, k, best; + FILE *out; + + if (_VERBOSE) printf("Optimizing backbone...\n"); + + allocate_grid(&grid, &xgrid, &ygrid, &zgrid); + + tot1 = tot2 = 0.0; + + res = chain->residua; + while (res) { + ene = hb_energy(res, grid, xgrid, ygrid, zgrid); + if (ene<-0.5) tot1 += ene; + res = res->next; + } + + res = chain->residua; + while (res) { + if (res->type!=7) { + ene = hb_energy(res, grid, xgrid, ygrid, zgrid); + if (ene<1.0) { // try to optimize + min_ene = ene; + rot_peptide(res, -1.1); + best = 0; + for (i=-10;i<10;i++) { + rot_peptide(res, 0.1); + ene = hb_energy(res, grid, xgrid, ygrid, zgrid); + if (enenext; + } + + res = chain->residua; + while (res) { + ene = hb_energy(res, grid, xgrid, ygrid, zgrid); + if (ene<-0.5) tot2 += ene; + res = res->next; + } + + if (_VERBOSE) printf("Backbone HB energy: before %g, after: %g, difference: %g\n", tot1, tot2, tot2-tot1); + +} + +int main(int argc, char **argv) +{ + int i, j, next; + char buf[100]; + char *name=NULL, *ini_name=NULL; + char *ptr, out_name[1000]; + real f; + mol_type *mol; + struct timeb time0, time1; + + for (i=1; i\n", argv[0]); + printf("The program default input is a PDB file.\n"); + printf("Output file will be created as a result.\n"); + printf("Valid options are:\n\n"); + printf(" -v : verbose output (default: off)\n"); + printf(" -n : center chain (default: off)\n"); + printf(" -x : time-seed random number generator (default: off)\n"); + printf(" -g : use PDBSG as an input format (CA=C-alpha, SC or CM=side chain c.m.)\n\n"); + printf(" -c : skip C-alpha positions optimization (default: on)\n"); + printf(" -p : detect cis-prolins (default: off)\n"); + printf(" -r : start from a random chain (default: off)\n"); + printf(" -i pdbfile : read the initial C-alpha coordinates from a PDB file\n"); + printf(" -t : save chain optimization trajectory to file \n"); + printf(" -u value : maximum shift from the restraint coordinates (default: 0.5A)\n\n"); + printf(" -e : rearrange backbone atoms (C, O are output after side chain) (default: off)\n"); + +#ifdef COMPILE_BB + printf(" -b : skip backbone reconstruction (default: on)\n"); + printf(" -q : optimize backbone hydrogen bonds pattern (default: off)\n"); + printf(" -h : outputs hydrogen atoms (default: off)\n"); +#endif + +#ifdef COMPILE_ROT + printf(" -s : skip side chains reconstruction (default: on)\n"); + printf(" -o : don't attempt to fix excluded volume conflicts (default: on)\n"); + printf(" -z : don't check amino acid chirality (default: on)\n"); +#endif + printf("\n"); + return -1; + } + + for (i=0; i<255; i++) /* prepare hash table*/ + AA_NUMS[i] = 20; /* dummy aa code */ + for (i=0; i<20; i++) + AA_NUMS[(int)SHORT_AA_NAMES[i]] = i; + + setbuf(stdout,0); + + if (_TIME_SEED) srand(time(NULL)); else srand(1234); + + if (_VERBOSE) printf("PULCHRA Protein Chain Restoration Algorithm version %4.2f\n", PULCHRA_VERSION); + + ftime(&time0); + + chain = new_mol(); + + if (read_pdb_file(name,chain,"chain")==FILE_NOT_FOUND) { + if (_VERBOSE) printf("Can't read the input file!\n"); + return -1; + } + + if (_VERBOSE) printf("%d residua read.\n", chain->nres); + + chain_length = chain->nres; + + if (_CA_OPTIMIZE) { + snprintf(out_name,1000,"%s.tra",name); + ca_optimize(out_name, ini_name); + } + +#ifdef COMPILE_BB + if (_REBUILD_BB) { + rebuild_backbone(); + if (_BB_OPTIMIZE) { + optimize_backbone(chain); + } + } +#endif + +#ifdef COMPILE_ROT + if (_REBUILD_BB && _REBUILD_SC) { + rebuild_sidechains(); + if (_XVOLUME) + optimize_exvol(); + if (_CHIRAL) + chirality_check(); + } +#endif + + if (_CENTER_CHAIN) { + center_chain(chain); + } + + + if (_BB_REARRANGE) { + if (_VERBOSE) printf("Rearranging backbone atoms...\n"); + } + + ptr = strstr(name,".pdb"); + if (ptr) ptr[0]=0; + + snprintf(out_name,1000,"%s.rebuilt.pdb",name); + + if (_VERBOSE) printf("Writing output file %s...\n", out_name); + write_pdb(out_name, chain); + + ftime(&time1); + + if (_VERBOSE) printf("Done. Reconstruction finished in %.3f s.\n", (real)0.001*(1000.*(time1.time-time0.time)+(time1.millitm-time0.millitm))); + + return 0; +} + diff -r 16eb2acaaa20 -r c790d25086dc spring_package/pulchra/pulchra_common.h --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_package/pulchra/pulchra_common.h Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,10 @@ + +typedef struct { + int bins[3]; + float data[8][3]; +} nco_struct; + +extern nco_struct nco_stat[]; +extern nco_struct nco_stat_pro[]; +extern float rot_stat_coords[][3]; +extern int rot_stat_idx[][6]; diff -r 16eb2acaaa20 -r c790d25086dc spring_package/pulchra/pulchra_data.c --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_package/pulchra/pulchra_data.c Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,5 @@ + +#include "pulchra_common.h" +#include "nco_data.h" +#include "rot_data_coords.h" +#include "rot_data_idx.h" diff -r 16eb2acaaa20 -r c790d25086dc spring_package/pulchra/rot_data_coords.h --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_package/pulchra/rot_data_coords.h Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,217375 @@ + +float rot_stat_coords[][3] = { + { 0.000, 0.000, 0.000 }, + { 0.332, 1.054, -1.023 }, + { 0.000, 0.000, 0.000 }, + { 0.591, 1.154, -0.779 }, + { 0.000, 0.000, 0.000 }, + { 0.123, 1.163, -0.972 }, + { 0.000, 0.000, 0.000 }, + { 0.376, 1.152, -0.960 }, + { 0.000, 0.000, 0.000 }, + { 0.312, 1.164, -0.946 }, + { 0.000, 0.000, 0.000 }, + { 0.337, 1.068, -1.017 }, + { 0.000, 0.000, 0.000 }, + { 0.293, 1.129, -0.985 }, + { 0.000, 0.000, 0.000 }, + { 0.135, 0.243, -1.494 }, + { 0.000, 0.000, 0.000 }, + { -0.115, 0.756, -1.307 }, + { 0.000, 0.000, 0.000 }, + { 0.025, -0.425, -1.456 }, + { 0.000, 0.000, 0.000 }, + { 0.302, 1.167, -0.993 }, + { 0.000, 0.000, 0.000 }, + { 0.164, 1.075, -1.080 }, + { 0.000, 0.000, 0.000 }, + { 0.243, 1.087, -1.054 }, + { 0.000, 0.000, 0.000 }, + { -0.118, 0.975, -1.160 }, + { 0.000, 0.000, 0.000 }, + { 0.334, 1.167, -0.906 }, + { 0.000, 0.000, 0.000 }, + { 0.272, 1.047, -1.077 }, + { 0.000, 0.000, 0.000 }, + { 0.211, 1.060, -1.071 }, + { 0.000, 0.000, 0.000 }, + { 0.284, 1.166, -0.978 }, + { 0.000, 0.000, 0.000 }, + { 0.190, 1.443, -0.583 }, + { 0.000, 0.000, 0.000 }, + { 0.374, 1.202, -0.884 }, + { 0.000, 0.000, 0.000 }, + { 0.319, 1.082, -1.012 }, + { 0.000, 0.000, 0.000 }, + { 0.120, 0.784, -1.314 }, + { 0.000, 0.000, 0.000 }, + { -0.382, 0.853, -1.219 }, + { 0.000, 0.000, 0.000 }, + { 0.180, 0.741, -1.321 }, + { 0.000, 0.000, 0.000 }, + { 0.139, 0.764, -1.313 }, + { 0.000, 0.000, 0.000 }, + { 0.390, 1.193, -0.873 }, + { 0.000, 0.000, 0.000 }, + { 0.194, 0.866, -1.239 }, + { 0.000, 0.000, 0.000 }, + { 0.331, 0.565, -1.373 }, + { 0.000, 0.000, 0.000 }, + { 0.168, 0.553, -1.412 }, + { 0.000, 0.000, 0.000 }, + { -0.107, 0.509, -1.431 }, + { 0.000, 0.000, 0.000 }, + { 0.110, 0.629, -1.383 }, + { 0.000, 0.000, 0.000 }, + { 0.252, 0.695, -1.320 }, + { 0.000, 0.000, 0.000 }, + { 0.250, 0.714, -1.325 }, + { 0.000, 0.000, 0.000 }, + { -0.036, 0.529, -1.402 }, + { 0.000, 0.000, 0.000 }, + { 0.032, 0.652, -1.389 }, + { 0.000, 0.000, 0.000 }, + { 0.129, 0.584, -1.406 }, + { 0.000, 0.000, 0.000 }, + { 0.095, 0.554, -1.408 }, + { 0.000, 0.000, 0.000 }, + { 0.414, 0.807, -1.224 }, + { 0.000, 0.000, 0.000 }, + { 0.047, 0.723, -1.406 }, + { 0.000, 0.000, 0.000 }, + { -0.037, 0.843, -1.243 }, + { 0.000, 0.000, 0.000 }, + { 0.081, 0.788, -1.301 }, + { 0.000, 0.000, 0.000 }, + { 0.046, 0.809, -1.320 }, + { 0.000, 0.000, 0.000 }, + { 0.013, 0.879, -1.242 }, + { 0.000, 0.000, 0.000 }, + { 0.037, 0.630, -1.405 }, + { 0.000, 0.000, 0.000 }, + { -0.498, -1.449, -0.071 }, + { 0.000, 0.000, 0.000 }, + { -0.064, 1.449, -0.486 }, + { 0.000, 0.000, 0.000 }, + { 0.836, 0.740, -1.017 }, + { 0.000, 0.000, 0.000 }, + { 0.107, 1.093, -1.089 }, + { 0.000, 0.000, 0.000 }, + { 0.243, 1.093, -0.953 }, + { 0.000, 0.000, 0.000 }, + { -0.371, 1.152, -1.018 }, + { 0.000, 0.000, 0.000 }, + { 0.199, 1.162, -0.962 }, + { 0.000, 0.000, 0.000 }, + { 0.136, 1.113, -1.055 }, + { 0.000, 0.000, 0.000 }, + { 0.147, 1.094, -1.046 }, + { 0.000, 0.000, 0.000 }, + { 0.277, 1.186, -0.927 }, + { 0.000, 0.000, 0.000 }, + { 0.683, 1.166, -0.700 }, + { 0.000, 0.000, 0.000 }, + { -0.086, 1.446, -0.464 }, + { 0.000, 0.000, 0.000 }, + { -0.468, 1.103, -0.978 }, + { 0.000, 0.000, 0.000 }, + { -0.439, 1.149, -0.871 }, + { 0.000, 0.000, 0.000 }, + { 0.273, 1.156, -0.963 }, + { 0.000, 0.000, 0.000 }, + { -0.814, 1.246, -0.330 }, + { 0.000, 0.000, 0.000 }, + { 0.170, 1.052, -1.068 }, + { 0.000, 0.000, 0.000 }, + { 0.345, 1.023, -1.065 }, + { 0.000, 0.000, 0.000 }, + { -0.018, 1.012, -1.120 }, + { 0.000, 0.000, 0.000 }, + { 0.365, 1.113, -0.994 }, + { 0.000, 0.000, 0.000 }, + { 0.211, 1.140, -0.975 }, + { 0.000, 0.000, 0.000 }, + { -1.353, -0.251, -0.646 }, + { 0.000, 0.000, 0.000 }, + { 0.280, 1.144, -0.959 }, + { 0.000, 0.000, 0.000 }, + { 0.143, 1.062, -1.083 }, + { 0.000, 0.000, 0.000 }, + { 0.309, 1.149, -1.023 }, + { 0.000, 0.000, 0.000 }, + { 0.357, 1.166, -0.954 }, + { 0.000, 0.000, 0.000 }, + { -1.170, -0.665, 0.669 }, + { 0.000, 0.000, 0.000 }, + { 0.186, 1.114, -1.027 }, + { 0.000, 0.000, 0.000 }, + { -0.370, 1.087, -0.992 }, + { 0.000, 0.000, 0.000 }, + { -0.442, 1.137, -0.916 }, + { 0.000, 0.000, 0.000 }, + { 0.172, 1.050, -1.074 }, + { 0.000, 0.000, 0.000 }, + { -0.559, 1.344, -0.443 }, + { 0.000, 0.000, 0.000 }, + { 0.232, 1.072, -1.050 }, + { 0.000, 0.000, 0.000 }, + { 0.117, 1.117, -1.026 }, + { 0.000, 0.000, 0.000 }, + { 0.298, 1.185, -0.930 }, + { 0.000, 0.000, 0.000 }, + { 0.304, 1.195, -0.898 }, + { 0.000, 0.000, 0.000 }, + { 0.341, 1.188, -0.872 }, + { 0.000, 0.000, 0.000 }, + { 0.166, 0.877, -1.190 }, + { 0.000, 0.000, 0.000 }, + { 0.308, 1.173, -0.933 }, + { 0.000, 0.000, 0.000 }, + { -0.138, 0.662, -1.361 }, + { 0.000, 0.000, 0.000 }, + { 0.150, 0.991, -1.085 }, + { 0.000, 0.000, 0.000 }, + { -0.367, 1.363, -0.584 }, + { 0.000, 0.000, 0.000 }, + { -0.025, 0.968, -1.250 }, + { 0.000, 0.000, 0.000 }, + { 0.116, 1.067, 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1.632, -1.909 }, + { 1.870, -0.355, -2.771 }, + { 3.510, 1.168, -2.624 }, + { 3.194, -0.053, -3.161 }, + { 1.296, -1.560, -3.199 }, + { 3.956, -0.917, -3.958 }, + { 2.051, -2.416, -3.992 }, + { 3.368, -2.090, -4.361 }, + { 0.000, 0.000, 0.000 }, + { 0.043, -0.376, -1.490 }, + { 1.477, -0.586, -1.998 }, + { 2.335, 0.377, -2.488 }, + { 2.234, -1.799, -1.951 }, + { 3.573, -0.158, -2.721 }, + { 3.545, -1.491, -2.408 }, + { 1.937, -3.124, -1.569 }, + { 4.562, -2.463, -2.498 }, + { 2.951, -4.101, -1.661 }, + { 4.247, -3.756, -2.125 }, + { 0.000, 0.000, 0.000 }, + { -0.058, 0.650, -1.386 }, + { 1.209, 0.700, -2.185 }, + { 2.217, -0.216, -2.212 }, + { 1.556, 1.720, -3.137 }, + { 3.176, 0.168, -3.145 }, + { 2.791, 1.352, -3.716 }, + { 0.935, 2.908, -3.552 }, + { 3.418, 2.132, -4.692 }, + { 1.558, 3.686, -4.523 }, + { 2.786, 3.293, -5.079 }, + { 0.000, 0.000, 0.000 }, + { 0.013, 0.514, -1.452 }, + { -0.891, -0.294, -2.369 }, + { -2.031, -0.990, -2.053 }, + { -0.747, -0.421, -3.796 }, + { -2.579, -1.565, -3.175 }, + { -1.786, -1.241, -4.255 }, + { 0.222, 0.009, -4.713 }, + { -1.960, -1.608, -5.583 }, + { 0.050, -0.334, -6.044 }, + { -1.008, -1.130, -6.455 }, + { 0.000, 0.000, 0.000 }, + { -0.109, 0.694, -1.347 }, + { 1.078, 0.407, -2.235 }, + { 2.328, 0.971, -2.077 }, + { 1.165, -0.501, -3.322 }, + { 3.179, 0.426, -3.035 }, + { 2.484, -0.454, -3.800 }, + { 0.247, -1.338, -3.970 }, + { 2.920, -1.216, -4.883 }, + { 0.661, -2.108, -5.028 }, + { 2.001, -2.029, -5.494 }, + { 0.000, 0.000, 0.000 }, + { 0.276, 0.824, -1.261 }, + { -0.386, 0.286, -2.503 }, + { -1.550, 0.714, -3.063 }, + { 0.038, -0.839, -3.273 }, + { -1.886, -0.076, -4.122 }, + { -0.927, -1.042, -4.278 }, + { 1.145, -1.703, -3.209 }, + { -0.832, -2.069, -5.214 }, + { 1.242, -2.732, -4.147 }, + { 0.249, -2.903, -5.140 }, + { 0.000, 0.000, 0.000 }, + { 0.031, 0.550, -1.429 }, + { -1.076, 0.013, -2.324 }, + { -1.933, -1.027, -2.049 }, + { -1.420, 0.474, -3.637 }, + { -2.786, -1.235, -3.113 }, + { -2.492, -0.328, -4.099 }, + { -0.925, 1.487, -4.472 }, + { -3.079, -0.146, -5.361 }, + { -1.506, 1.668, -5.725 }, + { -2.574, 0.853, -6.158 }, + { 0.000, 0.000, 0.000 }, + { 0.222, 0.485, -1.482 }, + { 0.222, 1.996, -1.730 }, + { -0.737, 2.714, -2.339 }, + { 1.259, 2.947, -1.355 }, + { -0.385, 4.071, -2.371 }, + { 0.825, 4.230, -1.762 }, + { 2.507, 2.822, -0.702 }, + { 1.590, 5.423, -1.529 }, + { 3.274, 4.020, -0.471 }, + { 2.810, 5.286, -0.878 }, + { 0.000, 0.000, 0.000 }, + { -0.126, 0.547, -1.426 }, + { 0.990, 0.019, -2.307 }, + { 2.264, 0.456, -2.447 }, + { 0.885, -1.125, -3.178 }, + { 2.944, -0.347, -3.350 }, + { 2.125, -1.322, -3.817 }, + { -0.162, -2.005, -3.506 }, + { 2.346, -2.365, -4.728 }, + { 0.092, -3.044, -4.411 }, + { 1.333, -3.214, -5.025 }, + { 0.000, 0.000, 0.000 }, + { 0.309, 0.936, -1.169 }, + { -0.423, 0.676, -2.455 }, + { -1.274, -0.358, -2.739 }, + { -0.354, 1.473, -3.647 }, + { -1.735, -0.249, -4.031 }, + { -1.186, 0.864, -4.608 }, + { 0.338, 2.646, -3.989 }, + { -1.348, 1.385, -5.895 }, + { 0.175, 3.164, -5.271 }, + { -0.662, 2.532, -6.208 }, + { 0.000, 0.000, 0.000 }, + { -0.066, 0.718, -1.353 }, + { 1.245, 0.861, -2.053 }, + { 1.871, 2.035, -2.392 }, + { 2.077, -0.194, -2.547 }, + { 3.037, 1.772, -3.066 }, + { 3.189, 0.413, -3.180 }, + { 1.992, -1.596, -2.520 }, + { 4.209, -0.331, -3.785 }, + { 3.009, -2.341, -3.124 }, + { 4.101, -1.705, -3.750 }, + { 0.000, 0.000, 0.000 }, + { -0.027, 0.545, -1.417 }, + { -1.253, 0.116, -2.151 }, + { -2.451, 0.771, -2.208 }, + { -1.415, -1.090, -2.898 }, + { -3.352, 0.044, -2.953 }, + { -2.741, -1.103, -3.388 }, + { -0.568, -2.164, -3.203 }, + { -3.240, -2.152, -4.167 }, + { -1.069, -3.209, -3.977 }, + { -2.392, -3.191, -4.448 }, + { 0.000, 0.000, 0.000 }, + { 0.224, 0.744, -1.327 }, + { -0.625, 0.287, -2.467 }, + { -1.800, 0.843, -2.888 }, + { -0.362, -0.813, -3.351 }, + { -2.280, 0.163, -3.979 }, + { -1.421, -0.859, -4.286 }, + { 0.664, -1.765, -3.444 }, + { -1.485, -1.820, -5.302 }, + { 0.603, -2.721, -4.452 }, + { -0.467, -2.741, -5.369 }, + { 0.000, 0.000, 0.000 }, + { 0.094, 0.540, -1.420 }, + { -0.728, -0.235, -2.363 }, + { -1.812, 0.203, -3.061 }, + { -0.547, -1.610, -2.710 }, + { -2.322, -0.821, -3.826 }, + { -1.563, -1.944, -3.628 }, + { 0.377, -2.593, -2.332 }, + { -1.682, -3.220, -4.178 }, + { 0.259, -3.862, -2.878 }, + { -0.765, -4.164, -3.791 }, + { 0.000, 0.000, 0.000 }, + { 0.254, 0.882, -1.231 }, + { -0.626, 0.605, -2.387 }, + { -1.724, 1.334, -2.756 }, + { -0.468, -0.445, -3.369 }, + { -2.266, 0.801, -3.887 }, + { -1.501, -0.289, -4.295 }, + { 0.447, -1.486, -3.533 }, + { -1.645, -1.147, -5.365 }, + { 0.316, -2.326, -4.613 }, + { -0.715, -2.153, -5.514 }, + { 0.000, 0.000, 0.000 }, + { 0.072, 0.617, -1.402 }, + { -0.802, -0.017, -2.439 }, + { -1.972, 0.482, -2.947 }, + { -0.549, -1.243, -3.137 }, + { -2.459, -0.357, -3.924 }, + { -1.607, -1.423, -4.060 }, + { 0.469, -2.206, -3.075 }, + { -1.675, -2.530, -4.916 }, + { 0.402, -3.308, -3.926 }, + { -0.665, -3.458, -4.834 }, + { 0.000, 0.000, 0.000 }, + { 0.357, 0.814, -1.250 }, + { -0.537, 0.583, -2.471 }, + { -1.552, 1.355, -2.877 }, + { -0.414, -0.496, -3.388 }, + { -2.075, 0.772, -4.072 }, + { -1.391, -0.311, -4.358 }, + { 0.438, -1.606, -3.481 }, + { -1.565, -1.178, -5.446 }, + { 0.252, -2.476, -4.576 }, + { -0.702, -2.271, -5.512 }, + { 0.000, 0.000, 0.000 }, + { 0.334, 0.794, -1.273 }, + { -0.579, 0.523, -2.462 }, + { -1.364, 1.432, -3.109 }, + { -0.742, -0.719, -3.170 }, + { -1.994, 0.844, -4.182 }, + { -1.639, -0.475, -4.244 }, + { -0.212, -2.013, -3.007 }, + { -2.014, -1.470, -5.158 }, + { -0.581, -3.008, -3.923 }, + { -1.481, -2.724, -4.984 }, + { 0.000, 0.000, 0.000 }, + { 0.240, 0.742, -1.312 }, + { 1.493, 0.323, -2.023 }, + { 1.720, -0.867, -2.651 }, + { 2.688, 1.098, -2.187 }, + { 2.981, -0.882, -3.197 }, + { 3.597, 0.311, -2.928 }, + { 3.078, 2.381, -1.778 }, + { 4.875, 0.767, -3.271 }, + { 4.350, 2.834, -2.122 }, + { 5.232, 2.027, -2.861 }, + { 0.000, 0.000, 0.000 }, + { 0.073, 0.926, -1.233 }, + { -0.130, 2.408, -0.915 }, + { 0.849, 3.339, -0.633 }, + { -1.380, 3.091, -0.774 }, + { 0.278, 4.541, -0.321 }, + { -1.087, 4.421, -0.396 }, + { -2.722, 2.707, -0.927 }, + { -2.094, 5.377, -0.164 }, + { -3.730, 3.655, -0.696 }, + { -3.407, 4.978, -0.316 }, + { 0.000, 0.000, 0.000 }, + { -0.045, 0.795, -1.305 }, + { 1.083, 0.597, -2.272 }, + { 2.048, 1.481, -2.653 }, + { 1.380, -0.632, -2.974 }, + { 2.968, 0.871, -3.503 }, + { 2.569, -0.424, -3.701 }, + { 0.775, -1.889, -2.977 }, + { 3.082, -1.370, -4.595 }, + { 1.297, -2.823, -3.861 }, + { 2.423, -2.577, -4.658 }, + { 0.000, 0.000, 0.000 }, + { 0.137, 0.729, -1.344 }, + { -1.024, 0.385, -2.238 }, + { -1.105, -0.707, -3.131 }, + { -2.271, 1.112, -2.360 }, + { -2.281, -0.735, -3.813 }, + { -3.055, 0.437, -3.330 }, + { -2.776, 2.256, -1.751 }, + { -4.312, 0.916, -3.659 }, + { -4.033, 2.736, -2.079 }, + { -4.806, 2.060, -3.040 }, + { 0.000, 0.000, 0.000 }, + { 0.068, 1.094, -1.074 }, + { 0.172, 2.492, -0.519 }, + { 1.364, 3.177, -0.328 }, + { -0.837, 3.369, -0.073 }, + { 1.125, 4.427, 0.205 }, + { -0.250, 4.565, 0.387 }, + { -2.252, 3.228, -0.034 }, + { -1.018, 5.609, 0.854 }, + { -3.024, 4.271, 0.445 }, + { -2.404, 5.457, 0.857 }, + { 0.000, 0.000, 0.000 }, + { 0.073, 0.894, -1.255 }, + { 0.166, 2.385, -1.024 }, + { 1.303, 3.117, -0.800 }, + { -0.917, 3.324, -1.024 }, + { 0.992, 4.450, -0.657 }, + { -0.363, 4.604, -0.789 }, + { -2.304, 3.206, -1.199 }, + { -1.151, 5.761, -0.722 }, + { -3.088, 4.360, -1.136 }, + { -2.506, 5.619, -0.898 }, + { 0.000, 0.000, 0.000 }, + { 0.108, 0.666, -1.364 }, + { -0.246, 2.115, -1.360 }, + { -1.488, 2.674, -1.523 }, + { 0.649, 3.187, -1.170 }, + { -1.418, 4.044, -1.423 }, + { -0.110, 4.390, -1.217 }, + { 2.018, 3.261, -0.969 }, + { 0.455, 5.635, -1.092 }, + { 2.586, 4.503, -0.816 }, + { 1.798, 5.687, -0.881 }, + { 0.000, 0.000, 0.000 }, + { 0.378, 0.247, -1.481 }, + { 1.557, -0.581, -1.955 }, + { 2.842, -0.133, -2.110 }, + { 1.596, -1.983, -2.306 }, + { 3.691, -1.147, -2.518 }, + { 2.954, -2.295, -2.645 }, + { 0.623, -2.994, -2.388 }, + { 3.325, -3.568, -3.074 }, + { 1.002, -4.254, -2.824 }, + { 2.334, -4.531, -3.151 } +}; diff -r 16eb2acaaa20 -r c790d25086dc spring_package/pulchra/rot_data_idx.h --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_package/pulchra/rot_data_idx.h Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,19899 @@ +int rot_stat_idx[][6] = { + { 1, 0, 0, 53, 1, 0 }, + { 1, 0, 1, 53, 1, 2 }, + { 1, 0, 1, 55, 1, 4 }, + { 1, 0, 2, 52, 1, 6 }, + { 1, 0, 2, 53, 1, 8 }, + { 1, 0, 2, 54, 1, 10 }, + { 1, 0, 2, 55, 2, 12 }, + { 1, 0, 2, 57, 1, 16 }, + { 1, 0, 3, 9, 1, 18 }, + { 1, 0, 3, 10, 1, 20 }, + { 1, 0, 3, 11, 1, 22 }, + { 1, 0, 3, 12, 1, 24 }, + { 1, 0, 3, 51, 1, 26 }, + { 1, 0, 3, 53, 1, 28 }, + { 1, 0, 3, 54, 1, 30 }, + { 1, 0, 3, 55, 1, 32 }, + { 1, 0, 3, 57, 1, 34 }, + { 1, 0, 3, 61, 1, 36 }, + { 1, 0, 4, 10, 1, 38 }, + { 1, 0, 4, 62, 1, 40 }, + { 1, 0, 5, 11, 1, 42 }, + { 1, 0, 5, 52, 1, 44 }, + { 1, 0, 5, 53, 1, 46 }, + { 1, 0, 5, 56, 1, 48 }, + { 1, 0, 5, 61, 1, 50 }, + { 1, 0, 5, 62, 1, 52 }, + { 1, 0, 6, 10, 1, 54 }, + { 1, 0, 6, 11, 1, 56 }, + { 1, 0, 6, 14, 1, 58 }, + { 1, 0, 6, 56, 1, 60 }, + { 1, 0, 6, 58, 1, 62 }, + { 1, 0, 6, 59, 1, 64 }, + { 1, 0, 6, 64, 1, 66 }, + { 1, 0, 7, 8, 1, 68 }, + { 1, 0, 7, 9, 1, 70 }, + { 1, 0, 7, 56, 1, 72 }, + { 1, 0, 7, 57, 1, 74 }, + { 1, 0, 8, 13, 1, 76 }, + { 1, 0, 8, 14, 1, 78 }, + { 1, 0, 8, 16, 1, 80 }, + { 1, 0, 8, 62, 1, 82 }, + { 1, 0, 8, 64, 1, 84 }, + { 1, 0, 8, 65, 1, 86 }, + { 1, 0, 9, 15, 1, 88 }, + { 1, 1, 0, 16, 1, 90 }, + { 1, 1, 0, 54, 1, 92 }, + { 1, 1, 0, 56, 1, 94 }, + { 1, 1, 0, 57, 1, 96 }, + { 1, 1, 1, 17, 1, 98 }, + { 1, 1, 1, 49, 1, 100 }, + { 1, 1, 1, 52, 1, 102 }, + { 1, 1, 1, 54, 1, 104 }, + { 1, 1, 1, 55, 1, 106 }, + { 1, 1, 1, 56, 1, 108 }, + { 1, 1, 1, 57, 1, 110 }, + { 1, 1, 2, 8, 1, 112 }, + { 1, 1, 2, 9, 1, 114 }, + { 1, 1, 2, 11, 2, 116 }, + { 1, 1, 2, 12, 1, 120 }, + { 1, 1, 2, 51, 1, 122 }, + { 1, 1, 2, 52, 1, 124 }, + { 1, 1, 2, 53, 1, 126 }, + { 1, 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4, 5, 60, 1, 210365 }, + { 19, 4, 5, 61, 1, 210376 }, + { 19, 4, 5, 62, 1, 210387 }, + { 19, 4, 5, 63, 1, 210398 }, + { 19, 4, 5, 64, 2, 210409 }, + { 19, 4, 5, 65, 2, 210431 }, + { 19, 4, 5, 66, 1, 210453 }, + { 19, 4, 5, 67, 2, 210464 }, + { 19, 4, 5, 68, 1, 210486 }, + { 19, 4, 6, 4, 2, 210497 }, + { 19, 4, 6, 5, 2, 210519 }, + { 19, 4, 6, 6, 1, 210541 }, + { 19, 4, 6, 57, 1, 210552 }, + { 19, 4, 6, 58, 1, 210563 }, + { 19, 4, 6, 59, 1, 210574 }, + { 19, 4, 6, 60, 1, 210585 }, + { 19, 4, 6, 62, 2, 210596 }, + { 19, 4, 6, 63, 1, 210618 }, + { 19, 4, 6, 65, 1, 210629 }, + { 19, 4, 6, 66, 2, 210640 }, + { 19, 4, 6, 67, 1, 210662 }, + { 19, 4, 6, 68, 4, 210673 }, + { 19, 4, 7, 4, 1, 210717 }, + { 19, 4, 7, 5, 2, 210728 }, + { 19, 4, 7, 60, 1, 210750 }, + { 19, 4, 7, 61, 1, 210761 }, + { 19, 4, 7, 62, 3, 210772 }, + { 19, 4, 7, 63, 3, 210805 }, + { 19, 4, 7, 64, 1, 210838 }, + { 19, 4, 7, 65, 1, 210849 }, + { 19, 4, 7, 66, 1, 210860 }, + { 19, 4, 7, 67, 1, 210871 }, + { 19, 4, 7, 68, 2, 210882 }, + { 19, 4, 7, 69, 1, 210904 }, + { 19, 4, 8, 4, 1, 210915 }, + { 19, 4, 8, 9, 1, 210926 }, + { 19, 4, 8, 10, 1, 210937 }, + { 19, 4, 8, 11, 1, 210948 }, + { 19, 4, 8, 61, 2, 210959 }, + { 19, 4, 8, 62, 3, 210981 }, + { 19, 4, 8, 63, 4, 211014 }, + { 19, 4, 8, 64, 3, 211058 }, + { 19, 4, 8, 65, 1, 211091 }, + { 19, 4, 8, 66, 1, 211102 }, + { 19, 4, 8, 67, 1, 211113 }, + { 19, 4, 8, 68, 2, 211124 }, + { 19, 4, 8, 69, 3, 211146 }, + { 19, 4, 9, 63, 1, 211179 }, + { 19, 4, 9, 68, 1, 211190 }, + { 19, 5, 0, 55, 1, 211201 }, + { 19, 5, 0, 57, 1, 211212 }, + { 19, 5, 1, 7, 1, 211223 }, + { 19, 5, 1, 10, 1, 211234 }, + { 19, 5, 2, 6, 3, 211245 }, + { 19, 5, 2, 7, 3, 211278 }, + { 19, 5, 2, 8, 3, 211311 }, + { 19, 5, 2, 9, 3, 211344 }, + { 19, 5, 2, 18, 2, 211377 }, + { 19, 5, 2, 19, 2, 211399 }, + { 19, 5, 2, 20, 2, 211421 }, + { 19, 5, 2, 53, 1, 211443 }, + { 19, 5, 2, 54, 2, 211454 }, + { 19, 5, 2, 62, 1, 211476 }, + { 19, 5, 2, 66, 1, 211487 }, + { 19, 5, 2, 67, 1, 211498 }, + { 19, 5, 3, 6, 3, 211509 }, + { 19, 5, 3, 7, 3, 211542 }, + { 19, 5, 3, 8, 2, 211575 }, + { 19, 5, 3, 9, 1, 211597 }, + { 19, 5, 3, 17, 1, 211608 }, + { 19, 5, 3, 18, 1, 211619 }, + { 19, 5, 3, 54, 1, 211630 }, + { 19, 5, 3, 55, 2, 211641 }, + { 19, 5, 3, 56, 1, 211663 }, + { 19, 5, 3, 58, 1, 211674 }, + { 19, 5, 3, 59, 1, 211685 }, + { 19, 5, 3, 60, 1, 211696 }, + { 19, 5, 3, 61, 1, 211707 }, + { 19, 5, 3, 62, 1, 211718 }, + { 19, 5, 3, 63, 1, 211729 }, + { 19, 5, 3, 64, 1, 211740 }, + { 19, 5, 3, 66, 1, 211751 }, + { 19, 5, 3, 67, 3, 211762 }, + { 19, 5, 4, 5, 3, 211795 }, + { 19, 5, 4, 7, 2, 211828 }, + { 19, 5, 4, 9, 1, 211850 }, + { 19, 5, 4, 61, 1, 211861 }, + { 19, 5, 4, 62, 1, 211872 }, + { 19, 5, 4, 65, 1, 211883 }, + { 19, 5, 4, 66, 1, 211894 }, + { 19, 5, 4, 67, 3, 211905 }, + { 19, 5, 4, 68, 2, 211938 }, + { 19, 5, 5, 4, 2, 211960 }, + { 19, 5, 5, 5, 2, 211982 }, + { 19, 5, 5, 6, 2, 212004 }, + { 19, 5, 5, 7, 3, 212026 }, + { 19, 5, 5, 8, 1, 212059 }, + { 19, 5, 5, 9, 2, 212070 }, + { 19, 5, 5, 13, 1, 212092 }, + { 19, 5, 5, 58, 1, 212103 }, + { 19, 5, 5, 60, 1, 212114 }, + { 19, 5, 5, 62, 1, 212125 }, + { 19, 5, 5, 63, 1, 212136 }, + { 19, 5, 5, 67, 1, 212147 }, + { 19, 5, 5, 68, 4, 212158 }, + { 19, 5, 6, 3, 2, 212202 }, + { 19, 5, 6, 4, 3, 212224 }, + { 19, 5, 6, 5, 3, 212257 }, + { 19, 5, 6, 6, 1, 212290 }, + { 19, 5, 6, 7, 2, 212301 }, + { 19, 5, 6, 10, 1, 212323 }, + { 19, 5, 6, 59, 1, 212334 }, + { 19, 5, 6, 60, 1, 212345 }, + { 19, 5, 6, 61, 1, 212356 }, + { 19, 5, 6, 62, 1, 212367 }, + { 19, 5, 6, 64, 1, 212378 }, + { 19, 5, 6, 66, 1, 212389 }, + { 19, 5, 6, 67, 1, 212400 }, + { 19, 5, 6, 69, 1, 212411 }, + { 19, 5, 7, 3, 4, 212422 }, + { 19, 5, 7, 4, 2, 212466 }, + { 19, 5, 7, 5, 1, 212488 }, + { 19, 5, 7, 61, 1, 212499 }, + { 19, 5, 7, 62, 1, 212510 }, + { 19, 5, 7, 63, 1, 212521 }, + { 19, 5, 7, 65, 1, 212532 }, + { 19, 5, 7, 68, 1, 212543 }, + { 19, 5, 7, 69, 3, 212554 }, + { 19, 5, 7, 70, 2, 212587 }, + { 19, 5, 8, 2, 1, 212609 }, + { 19, 5, 8, 3, 2, 212620 }, + { 19, 5, 8, 63, 3, 212642 }, + { 19, 5, 8, 64, 2, 212675 }, + { 19, 5, 8, 68, 2, 212697 }, + { 19, 5, 8, 69, 3, 212719 }, + { 19, 5, 8, 70, 2, 212752 }, + { 19, 5, 9, 0, 1, 212774 }, + { 19, 5, 9, 68, 1, 212785 }, + { 19, 5, 9, 70, 1, 212796 }, + { 19, 5, 9, 73, 1, 212807 }, + { 19, 6, 1, 8, 1, 212818 }, + { 19, 6, 1, 9, 1, 212829 }, + { 19, 6, 1, 10, 2, 212840 }, + { 19, 6, 1, 55, 1, 212862 }, + { 19, 6, 2, 6, 3, 212873 }, + { 19, 6, 2, 7, 2, 212906 }, + { 19, 6, 2, 8, 4, 212928 }, + { 19, 6, 2, 9, 3, 212972 }, + { 19, 6, 2, 10, 2, 213005 }, + { 19, 6, 2, 11, 1, 213027 }, + { 19, 6, 2, 16, 1, 213038 }, + { 19, 6, 2, 17, 1, 213049 }, + { 19, 6, 2, 56, 1, 213060 }, + { 19, 6, 2, 66, 1, 213071 }, + { 19, 6, 3, 5, 4, 213082 }, + { 19, 6, 3, 6, 3, 213126 }, + { 19, 6, 3, 7, 3, 213159 }, + { 19, 6, 3, 8, 2, 213192 }, + { 19, 6, 3, 9, 3, 213214 }, + { 19, 6, 3, 10, 1, 213247 }, + { 19, 6, 3, 15, 1, 213258 }, + { 19, 6, 3, 16, 1, 213269 }, + { 19, 6, 3, 17, 1, 213280 }, + { 19, 6, 3, 56, 2, 213291 }, + { 19, 6, 3, 57, 1, 213313 }, + { 19, 6, 3, 67, 1, 213324 }, + { 19, 6, 3, 68, 1, 213335 }, + { 19, 6, 4, 4, 3, 213346 }, + { 19, 6, 4, 5, 2, 213379 }, + { 19, 6, 4, 6, 2, 213401 }, + { 19, 6, 4, 7, 2, 213423 }, + { 19, 6, 4, 8, 1, 213445 }, + { 19, 6, 4, 9, 1, 213456 }, + { 19, 6, 4, 57, 1, 213467 }, + { 19, 6, 4, 58, 1, 213478 }, + { 19, 6, 4, 59, 1, 213489 }, + { 19, 6, 4, 60, 1, 213500 }, + { 19, 6, 4, 68, 3, 213511 }, + { 19, 6, 5, 3, 2, 213544 }, + { 19, 6, 5, 4, 3, 213566 }, + { 19, 6, 5, 5, 2, 213599 }, + { 19, 6, 5, 6, 4, 213621 }, + { 19, 6, 5, 7, 2, 213665 }, + { 19, 6, 5, 8, 2, 213687 }, + { 19, 6, 5, 9, 2, 213709 }, + { 19, 6, 5, 11, 1, 213731 }, + { 19, 6, 5, 59, 1, 213742 }, + { 19, 6, 5, 60, 1, 213753 }, + { 19, 6, 5, 61, 1, 213764 }, + { 19, 6, 5, 68, 1, 213775 }, + { 19, 6, 6, 2, 1, 213786 }, + { 19, 6, 6, 3, 3, 213797 }, + { 19, 6, 6, 4, 3, 213830 }, + { 19, 6, 6, 5, 2, 213863 }, + { 19, 6, 6, 6, 3, 213885 }, + { 19, 6, 6, 7, 1, 213918 }, + { 19, 6, 6, 61, 2, 213929 }, + { 19, 6, 6, 67, 1, 213951 }, + { 19, 6, 6, 69, 1, 213962 }, + { 19, 6, 6, 70, 3, 213973 }, + { 19, 6, 7, 2, 4, 214006 }, + { 19, 6, 7, 3, 3, 214050 }, + { 19, 6, 7, 4, 1, 214083 }, + { 19, 6, 7, 5, 2, 214094 }, + { 19, 6, 7, 6, 1, 214116 }, + { 19, 6, 7, 7, 1, 214127 }, + { 19, 6, 7, 9, 1, 214138 }, + { 19, 6, 7, 64, 1, 214149 }, + { 19, 6, 7, 69, 1, 214160 }, + { 19, 6, 7, 70, 2, 214171 }, + { 19, 6, 7, 71, 1, 214193 }, + { 19, 6, 8, 1, 1, 214204 }, + { 19, 6, 8, 2, 4, 214215 }, + { 19, 6, 8, 3, 1, 214259 }, + { 19, 6, 8, 6, 2, 214270 }, + { 19, 6, 8, 7, 1, 214292 }, + { 19, 6, 8, 65, 1, 214303 }, + { 19, 6, 8, 66, 1, 214314 }, + { 19, 6, 8, 69, 2, 214325 }, + { 19, 6, 8, 70, 3, 214347 }, + { 19, 6, 8, 71, 2, 214380 }, + { 19, 6, 9, 2, 1, 214402 }, + { 19, 6, 9, 70, 1, 214413 }, + { 19, 6, 9, 71, 1, 214424 }, + { 19, 7, 1, 9, 1, 214435 }, + { 19, 7, 2, 6, 2, 214446 }, + { 19, 7, 2, 7, 2, 214468 }, + { 19, 7, 2, 8, 2, 214490 }, + { 19, 7, 2, 9, 2, 214512 }, + { 19, 7, 2, 10, 1, 214534 }, + { 19, 7, 2, 12, 1, 214545 }, + { 19, 7, 2, 13, 1, 214556 }, + { 19, 7, 2, 15, 1, 214567 }, + { 19, 7, 2, 57, 1, 214578 }, + { 19, 7, 3, 4, 1, 214589 }, + { 19, 7, 3, 5, 1, 214600 }, + { 19, 7, 3, 6, 2, 214611 }, + { 19, 7, 3, 7, 2, 214633 }, + { 19, 7, 3, 8, 2, 214655 }, + { 19, 7, 3, 9, 3, 214677 }, + { 19, 7, 3, 10, 1, 214710 }, + { 19, 7, 3, 11, 1, 214721 }, + { 19, 7, 3, 12, 1, 214732 }, + { 19, 7, 3, 14, 1, 214743 }, + { 19, 7, 3, 15, 1, 214754 }, + { 19, 7, 3, 58, 1, 214765 }, + { 19, 7, 3, 59, 1, 214776 }, + { 19, 7, 3, 67, 1, 214787 }, + { 19, 7, 3, 68, 1, 214798 }, + { 19, 7, 4, 3, 1, 214809 }, + { 19, 7, 4, 4, 3, 214820 }, + { 19, 7, 4, 5, 2, 214853 }, + { 19, 7, 4, 6, 3, 214875 }, + { 19, 7, 4, 7, 2, 214908 }, + { 19, 7, 4, 8, 1, 214930 }, + { 19, 7, 4, 9, 2, 214941 }, + { 19, 7, 4, 11, 1, 214963 }, + { 19, 7, 4, 59, 1, 214974 }, + { 19, 7, 4, 61, 1, 214985 }, + { 19, 7, 4, 68, 1, 214996 }, + { 19, 7, 5, 3, 5, 215007 }, + { 19, 7, 5, 4, 4, 215062 }, + { 19, 7, 5, 5, 3, 215106 }, + { 19, 7, 5, 6, 4, 215139 }, + { 19, 7, 5, 7, 2, 215183 }, + { 19, 7, 5, 9, 3, 215205 }, + { 19, 7, 5, 10, 1, 215238 }, + { 19, 7, 5, 69, 2, 215249 }, + { 19, 7, 6, 2, 3, 215271 }, + { 19, 7, 6, 3, 3, 215304 }, + { 19, 7, 6, 4, 3, 215337 }, + { 19, 7, 6, 5, 2, 215370 }, + { 19, 7, 6, 6, 2, 215392 }, + { 19, 7, 6, 7, 2, 215414 }, + { 19, 7, 6, 8, 1, 215436 }, + { 19, 7, 6, 9, 1, 215447 }, + { 19, 7, 6, 63, 1, 215458 }, + { 19, 7, 6, 69, 2, 215469 }, + { 19, 7, 6, 70, 3, 215491 }, + { 19, 7, 7, 1, 3, 215524 }, + { 19, 7, 7, 2, 4, 215557 }, + { 19, 7, 7, 3, 1, 215601 }, + { 19, 7, 7, 4, 1, 215612 }, + { 19, 7, 7, 5, 1, 215623 }, + { 19, 7, 7, 6, 2, 215634 }, + { 19, 7, 7, 8, 1, 215656 }, + { 19, 7, 7, 65, 1, 215667 }, + { 19, 7, 7, 70, 1, 215678 }, + { 19, 7, 7, 71, 3, 215689 }, + { 19, 7, 8, 1, 3, 215722 }, + { 19, 7, 8, 2, 2, 215755 }, + { 19, 7, 8, 3, 1, 215777 }, + { 19, 7, 8, 4, 1, 215788 }, + { 19, 7, 8, 70, 1, 215799 }, + { 19, 7, 8, 71, 3, 215810 }, + { 19, 7, 8, 72, 2, 215843 }, + { 19, 7, 9, 0, 1, 215865 }, + { 19, 7, 9, 71, 1, 215876 }, + { 19, 7, 9, 72, 1, 215887 }, + { 19, 7, 9, 73, 1, 215898 }, + { 19, 8, 1, 9, 1, 215909 }, + { 19, 8, 2, 6, 1, 215920 }, + { 19, 8, 2, 7, 2, 215931 }, + { 19, 8, 2, 8, 2, 215953 }, + { 19, 8, 2, 9, 2, 215975 }, + { 19, 8, 2, 10, 1, 215997 }, + { 19, 8, 2, 11, 2, 216008 }, + { 19, 8, 2, 12, 1, 216030 }, + { 19, 8, 2, 62, 1, 216041 }, + { 19, 8, 3, 4, 1, 216052 }, + { 19, 8, 3, 5, 1, 216063 }, + { 19, 8, 3, 6, 1, 216074 }, + { 19, 8, 3, 7, 1, 216085 }, + { 19, 8, 3, 8, 1, 216096 }, + { 19, 8, 3, 9, 1, 216107 }, + { 19, 8, 3, 11, 1, 216118 }, + { 19, 8, 3, 12, 1, 216129 }, + { 19, 8, 3, 59, 1, 216140 }, + { 19, 8, 4, 4, 2, 216151 }, + { 19, 8, 4, 5, 1, 216173 }, + { 19, 8, 4, 6, 4, 216184 }, + { 19, 8, 4, 7, 2, 216228 }, + { 19, 8, 4, 8, 2, 216250 }, + { 19, 8, 4, 9, 1, 216272 }, + { 19, 8, 4, 69, 1, 216283 }, + { 19, 8, 5, 3, 3, 216294 }, + { 19, 8, 5, 4, 3, 216327 }, + { 19, 8, 5, 5, 2, 216360 }, + { 19, 8, 5, 6, 2, 216382 }, + { 19, 8, 5, 7, 2, 216404 }, + { 19, 8, 5, 8, 2, 216426 }, + { 19, 8, 5, 9, 2, 216448 }, + { 19, 8, 5, 69, 1, 216470 }, + { 19, 8, 6, 2, 3, 216481 }, + { 19, 8, 6, 3, 2, 216514 }, + { 19, 8, 6, 4, 3, 216536 }, + { 19, 8, 6, 5, 1, 216569 }, + { 19, 8, 6, 6, 2, 216580 }, + { 19, 8, 6, 7, 1, 216602 }, + { 19, 8, 6, 65, 1, 216613 }, + { 19, 8, 6, 70, 1, 216624 }, + { 19, 8, 7, 1, 3, 216635 }, + { 19, 8, 7, 2, 3, 216668 }, + { 19, 8, 7, 3, 2, 216701 }, + { 19, 8, 7, 4, 1, 216723 }, + { 19, 8, 7, 5, 1, 216734 }, + { 19, 8, 7, 71, 2, 216745 }, + { 19, 8, 7, 72, 2, 216767 }, + { 19, 8, 8, 0, 3, 216789 }, + { 19, 8, 8, 1, 3, 216822 }, + { 19, 8, 8, 2, 2, 216855 }, + { 19, 8, 8, 3, 1, 216877 }, + { 19, 8, 8, 4, 2, 216888 }, + { 19, 8, 8, 71, 1, 216910 }, + { 19, 8, 8, 72, 3, 216921 }, + { 19, 8, 9, 0, 2, 216954 }, + { 19, 8, 9, 2, 2, 216976 }, + { 19, 8, 9, 71, 1, 216998 }, + { 19, 9, 2, 0, 1, 217009 }, + { 19, 9, 2, 6, 1, 217020 }, + { 19, 9, 3, 6, 1, 217031 }, + { 19, 9, 3, 7, 1, 217042 }, + { 19, 9, 3, 9, 1, 217053 }, + { 19, 9, 3, 63, 1, 217064 }, + { 19, 9, 4, 0, 1, 217075 }, + { 19, 9, 4, 4, 1, 217086 }, + { 19, 9, 4, 5, 1, 217097 }, + { 19, 9, 4, 6, 1, 217108 }, + { 19, 9, 5, 0, 1, 217119 }, + { 19, 9, 5, 3, 1, 217130 }, + { 19, 9, 5, 5, 1, 217141 }, + { 19, 9, 6, 0, 1, 217152 }, + { 19, 9, 6, 2, 2, 217163 }, + { 19, 9, 6, 3, 2, 217185 }, + { 19, 9, 6, 4, 1, 217207 }, + { 19, 9, 6, 5, 1, 217218 }, + { 19, 9, 6, 71, 1, 217229 }, + { 19, 9, 7, 0, 1, 217240 }, + { 19, 9, 7, 2, 1, 217251 }, + { 19, 9, 7, 3, 1, 217262 }, + { 19, 9, 7, 4, 1, 217273 }, + { 19, 9, 7, 73, 1, 217284 }, + { 19, 9, 8, 0, 2, 217295 }, + { 19, 9, 8, 1, 2, 217317 }, + { 19, 9, 8, 72, 1, 217339 }, + { 19, 9, 8, 73, 1, 217350 }, + { 19, 9, 9, 73, 1, 217361 }, + { -1, 0, 0, 0, 0, 0 } +}; diff -r 16eb2acaaa20 -r c790d25086dc spring_package/tmalign/TMalign.cpp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/spring_package/tmalign/TMalign.cpp Wed Oct 28 05:11:56 2020 +0000 @@ -0,0 +1,5137 @@ +/* TM-align: sequence-independent structure alignment of monomer proteins by + * TM-score superposition. Please report issues to yangzhanglab@umich.edu + * + * References to cite: + * Y Zhang, J Skolnick. Nucl Acids Res 33, 2302-9 (2005) + * + * DISCLAIMER: + * Permission to use, copy, modify, and distribute the Software for any + * purpose, with or without fee, is hereby granted, provided that the + * notices on the head, the reference information, and this copyright + * notice appear in all copies or substantial portions of the Software. + * It is provided "as is" without express or implied warranty. + * + * ========================== + * How to install the program + * ========================== + * The following command compiles the program in your Linux computer: + * + * g++ -static -O3 -ffast-math -lm -o TMalign TMalign.cpp + * + * The '-static' flag should be removed on Mac OS, which does not support + * building static executables. + * + * ====================== + * How to use the program + * ====================== + * You can run the program without argument to obtain the document. + * Briefly, you can compare two structures by: + * + * ./TMalign structure1.pdb structure2.pdb + * + * ============== + * Update history + * ============== + * 2012/01/24: A C/C++ code of TM-align was constructed by Jianyi Yang + * 2016/05/21: Several updates of this program were made by Jianji Wu: + * (1) fixed several compiling bugs + * (2) made I/O of C/C++ version consistent with the Fortran version + * (3) added outputs including full-atom and ligand structures + * (4) added options of '-i', '-I' and '-m' + * 2016/05/25: Fixed a bug on PDB file reading + * 2018/06/04: Several updates were made by Chengxin Zhang, including + * (1) Fixed bug in reading PDB files with negative residue index, + * (2) Implemented the fTM-align algorithm (by the '-fast' option) + * as described in R Dong, S Pan, Z Peng, Y Zhang, J Yang + * (2018) Nucleic acids research. gky430. + * (3) Included option to perform TM-align against a whole + * folder of PDB files. A full list of options not available + * in the Fortran version can be explored by TMalign -h + * 2018/07/27: Added the -byresi option for TM-score superposition without + * re-alignment as in TMscore and TMscore -c + * 2018/08/07: Added the -dir option + * 2018/08/14: Added the -split option + * 2018/08/16: Added the -infmt1, -infmt2 options. + * 2019/01/07: Added support for PDBx/mmCIF format. + * 2019/02/09: Fixed asymmetric alignment bug. + * 2019/03/17: Added the -cp option for circular permutation + * 2019/07/23: Supported RasMol output by '-o' option + * 2019/07/24: Fixed bug on PyMOL format output by '-o' option with mmCIF input + * 2019/08/18: Fixed bug on RasMol format output file *_atm. Removed excessive + * circular permutation alignment by -cp + * 2019/08/20: Clarified PyMOL syntax. + * 2019/08/22: Added four additional PyMOL scripts. + */ +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include + +using namespace std; + +void print_version() +{ + cout << +"\n" +" *********************************************************************\n" +" * TM-align (Version 20190822): protein structure alignment *\n" +" * References: Y Zhang, J Skolnick. Nucl Acids Res 33, 2302-9 (2005) *\n" +" * Please email comments and suggestions to yangzhanglab@umich.edu *\n" +" *********************************************************************" + << endl; +} + +void print_extra_help() +{ + cout << +"Additional options:\n" +" -dir Perform all-against-all alignment among the list of PDB\n" +" chains listed by 'chain_list' under 'chain_folder'. Note\n" +" that the slash is necessary.\n" +" $ TMalign -dir chain_folder/ chain_list\n" +"\n" +" -dir1 Use chain2 to search a list of PDB chains listed by 'chain1_list'\n" +" under 'chain1_folder'. Note that the slash is necessary.\n" +" $ TMalign -dir1 chain1_folder/ chain1_list chain2\n" +"\n" +" -dir2 Use chain1 to search a list of PDB chains listed by 'chain2_list'\n" +" under 'chain2_folder'\n" +" $ TMalign chain1 -dir2 chain2_folder/ chain2_list\n" +"\n" +" -suffix (Only when -dir1 and/or -dir2 are set, default is empty)\n" +" add file name suffix to files listed by chain1_list or chain2_list\n" +"\n" +" -atom 4-character atom name used to represent a residue.\n" +" Default is \" CA \" for proteins\n" +" (note the spaces before and after CA).\n" +"\n" +" -ter Strings to mark the end of a chain\n" +" 3: (default) TER, ENDMDL, END or different chain ID\n" +" 2: ENDMDL, END, or different chain ID\n" +" 1: ENDMDL or END\n" +" 0: (default in the first C++ TMalign) end of file\n" +"\n" +" -split Whether to split PDB file into multiple chains\n" +" 0: (default) treat the whole structure as one single chain\n" +" 1: treat each MODEL as a separate chain (-ter should be 0)\n" +" 2: treat each chain as a seperate chain (-ter should be <=1)\n" +"\n" +" -outfmt Output format\n" +" 0: (default) full output\n" +" 1: fasta format compact output\n" +" 2: tabular format very compact output\n" +" -1: full output, but without version or citation information\n" +"\n" +" -byresi Whether to assume residue index correspondence between the\n" +" two structures.\n" +" 0: (default) sequence independent alignment\n" +" 1: (same as TMscore program) sequence-dependent superposition,\n" +" i.e. align by residue index\n" +" 2: (same as TMscore -c, should be used with -ter <=1)\n" +" align by residue index and chain ID\n" +" 3: (similar to TMscore -c, should be used with -ter <=1)\n" +" align by residue index and order of chain\n" +"\n" +" -TMcut -1: (default) do not consider TMcut\n" +" Values in [0.5,1): Do not proceed with TM-align for this\n" +" structure pair if TM-score is unlikely to reach TMcut.\n" +" TMcut is normalized is set by -a option:\n" +" -2: normalized by longer structure length\n" +" -1: normalized by shorter structure length\n" +" 0: (default, same as F) normalized by second structure\n" +" 1: same as T, normalized by average structure length\n" +"\n" +" -mirror Whether to align the mirror image of input structure\n" +" 0: (default) do not align mirrored structure\n" +" 1: align mirror of chain1 to origin chain2\n" +"\n" +" -het Whether to align residues marked as 'HETATM' in addition to 'ATOM '\n" +" 0: (default) only align 'ATOM ' residues\n" +" 1: align both 'ATOM ' and 'HETATM' residues\n" +"\n" +" -infmt1 Input format for chain1\n" +" -infmt2 Input format for chain2\n" +" -1: (default) automatically detect PDB or PDBx/mmCIF format\n" +" 0: PDB format\n" +" 1: SPICKER format\n" +" 2: xyz format\n" +" 3: PDBx/mmCIF format\n" + <= minimum length of the two structures\n" +" otherwise, TM-score may be >1\n" +"\n" +" -a TM-score normalized by the average length of two structures\n" +" T or F, (default F)\n" +"\n" +" -i Start with an alignment specified in fasta file 'align.txt'\n" +"\n" +" -I Stick to the alignment specified in 'align.txt'\n" +"\n" +" -m Output TM-align rotation matrix\n" +"\n" +" -d TM-score scaled by an assigned d0, e.g. 5 Angstroms\n" +"\n" +" -o Output the superposition to 'TM_sup*'\n" +" $ TMalign PDB1.pdb PDB2.pdb -o TM_sup\n" +" View superposed C-alpha traces of aligned regions by RasMol or PyMOL:\n" +" $ rasmol -script TM_sup\n" +" $ pymol -d @TM_sup.pml\n" +" View superposed C-alpha traces of all regions:\n" +" $ rasmol -script TM_sup_all\n" +" $ pymol -d @TM_sup_all.pml\n" +" View superposed full-atom structures of aligned regions:\n" +" $ rasmol -script TM_sup_atm\n" +" $ pymol -d @TM_sup_atm.pml\n" +" View superposed full-atom structures of all regions:\n" +" $ rasmol -script TM_sup_all_atm\n" +" $ pymol -d @TM_sup_all_atm.pml\n" +" View superposed full-atom structures and ligands of all regions\n" +" $ rasmol -script TM_sup_all_atm_lig\n" +" $ pymol -d @TM_sup_all_atm_lig.pml\n" +"\n" +" -fast Fast but slightly inaccurate alignment by fTM-align algorithm\n" +"\n" +" -cp Alignment with circular permutation\n" +"\n" +" -v Print the version of TM-align\n" +"\n" +" -h Print the full help message, including additional options\n" +"\n" +" (Options -u, -a, -d, -o will not change the final structure alignment)\n\n" +"Example usages:\n" +" TMalign PDB1.pdb PDB2.pdb\n" +" TMalign PDB1.pdb PDB2.pdb -u 100 -d 5.0\n" +" TMalign PDB1.pdb PDB2.pdb -a T -o PDB1.sup\n" +" TMalign PDB1.pdb PDB2.pdb -i align.txt\n" +" TMalign PDB1.pdb PDB2.pdb -m matrix.txt\n" +" TMalign PDB1.pdb PDB2.pdb -fast\n" +" TMalign PDB1.pdb PDB2.pdb -cp\n" + < inline T getmin(const T &a, const T &b) +{ + return b void NewArray(A *** array, int Narray1, int Narray2) +{ + *array=new A* [Narray1]; + for(int i=0; i void DeleteArray(A *** array, int Narray) +{ + for(int i=0; i &line_vec, + const char delimiter=' ') +{ + bool within_word = false; + for (int pos=0;pos &line_vec, + vector&white_vec, const char delimiter=' ') +{ + bool within_word = false; + for (int pos=0;pos >&PDB_lines, vector &chainID_list, + vector &mol_vec, const int ter_opt, const int infmt_opt, + const string atom_opt, const int split_opt, const int het_opt) +{ + size_t i=0; // resi i.e. atom index + string line; + char chainID=0; + string resi=""; + bool select_atom=false; + size_t model_idx=0; + vector tmp_str_vec; + + ifstream fin; + fin.open(filename.c_str()); + + if (infmt_opt==0||infmt_opt==-1) // PDB format + { + while (fin.good()) + { + getline(fin, line); + if (infmt_opt==-1 && line.compare(0,5,"loop_")==0) // PDBx/mmCIF + return get_PDB_lines(filename,PDB_lines,chainID_list, + mol_vec, ter_opt, 3, atom_opt, split_opt,het_opt); + if (i > 0) + { + if (ter_opt>=1 && line.compare(0,3,"END")==0) break; + else if (ter_opt>=3 && line.compare(0,3,"TER")==0) break; + } + if (split_opt && line.compare(0,3,"END")==0) chainID=0; + if ((line.compare(0, 6, "ATOM ")==0 || + (line.compare(0, 6, "HETATM")==0 && het_opt)) + && line.size()>=54 && (line[16]==' ' || line[16]=='A')) + { + if (atom_opt=="auto") + select_atom=(line.compare(12,4," CA ")==0); + else select_atom=(line.compare(12,4,atom_opt)==0); + if (select_atom) + { + if (!chainID) + { + chainID=line[21]; + model_idx++; + stringstream i8_stream; + i=0; + if (split_opt==2) // split by chain + { + if (chainID==' ') + { + if (ter_opt>=1) i8_stream << ":_"; + else i8_stream<<':'<=1) i8_stream << ':' << chainID; + else i8_stream<<':'<=2 && chainID!=line[21]) break; + if (split_opt==2 && chainID!=line[21]) + { + chainID=line[21]; + i=0; + stringstream i8_stream; + if (chainID==' ') + { + if (ter_opt>=1) i8_stream << ":_"; + else i8_stream<<':'<=1) i8_stream << ':' << chainID; + else i8_stream<<':'<>L>>x>>y>>z; + getline(fin, line); + if (!fin.good()) break; + model_idx++; + stringstream i8_stream; + i8_stream << ':' << model_idx; + chainID_list.push_back(i8_stream.str()); + PDB_lines.push_back(tmp_str_vec); + mol_vec.push_back(0); + for (i=0;i>x>>y>>z; + i8_stream<<"ATOM "<='a' && line[0]<='z') mol_vec.back()++; // RNA + else mol_vec.back()--; + } + } + } + else if (infmt_opt==3) // PDBx/mmCIF format + { + bool loop_ = false; // not reading following content + map _atom_site; + int atom_site_pos; + vector line_vec; + string alt_id="."; // alternative location indicator + string asym_id="."; // this is similar to chainID, except that + // chainID is char while asym_id is a string + // with possibly multiple char + string prev_asym_id=""; + string AA=""; // residue name + string atom=""; + string prev_resi=""; + string model_index=""; // the same as model_idx but type is string + stringstream i8_stream; + while (fin.good()) + { + getline(fin, line); + if (line.size()==0) continue; + if (loop_) loop_ = line.compare(0,2,"# "); + if (!loop_) + { + if (line.compare(0,5,"loop_")) continue; + while(1) + { + if (fin.good()) getline(fin, line); + else PrintErrorAndQuit("ERROR! Unexpected end of "+filename); + if (line.size()) break; + } + if (line.compare(0,11,"_atom_site.")) continue; + + loop_=true; + _atom_site.clear(); + atom_site_pos=0; + _atom_site[line.substr(11,line.size()-12)]=atom_site_pos; + + while(1) + { + if (fin.good()) getline(fin, line); + else PrintErrorAndQuit("ERROR! Unexpected end of "+filename); + if (line.size()==0) continue; + if (line.compare(0,11,"_atom_site.")) break; + _atom_site[line.substr(11,line.size()-12)]=++atom_site_pos; + } + + + if (_atom_site.count("group_PDB")* + _atom_site.count("label_atom_id")* + _atom_site.count("label_comp_id")* + (_atom_site.count("auth_asym_id")+ + _atom_site.count("label_asym_id"))* + (_atom_site.count("auth_seq_id")+ + _atom_site.count("label_seq_id"))* + _atom_site.count("Cartn_x")* + _atom_site.count("Cartn_y")* + _atom_site.count("Cartn_z")==0) + { + loop_ = false; + cerr<<"Warning! Missing one of the following _atom_site data items: group_PDB, label_atom_id, label_atom_id, auth_asym_id/label_asym_id, auth_seq_id/label_seq_id, Cartn_x, Cartn_y, Cartn_z"<=5) continue; + + AA=line_vec[_atom_site["label_comp_id"]]; // residue name + if (AA.size()==1) AA=" "+AA; + else if (AA.size()==2) AA=" " +AA; + else if (AA.size()>=4) continue; + + if (atom_opt=="auto") + select_atom=(atom==" CA "); + else select_atom=(atom==atom_opt); + + if (!select_atom) continue; + + if (_atom_site.count("auth_asym_id")) + asym_id=line_vec[_atom_site["auth_asym_id"]]; + else asym_id=line_vec[_atom_site["label_asym_id"]]; + if (asym_id==".") asym_id=" "; + + if (_atom_site.count("pdbx_PDB_model_num") && + model_index!=line_vec[_atom_site["pdbx_PDB_model_num"]]) + { + model_index=line_vec[_atom_site["pdbx_PDB_model_num"]]; + if (PDB_lines.size() && ter_opt>=1) break; + if (PDB_lines.size()==0 || split_opt>=1) + { + PDB_lines.push_back(tmp_str_vec); + mol_vec.push_back(0); + prev_asym_id=asym_id; + + if (split_opt==1 && ter_opt==0) chainID_list.push_back( + ':'+model_index); + else if (split_opt==2 && ter_opt==0) + chainID_list.push_back(':'+model_index+':'+asym_id); + else if (split_opt==2 && ter_opt==1) + chainID_list.push_back(':'+asym_id); + } + } + + if (prev_asym_id!=asym_id) + { + if (prev_asym_id!="" && ter_opt>=2) break; + if (split_opt>=2) + { + PDB_lines.push_back(tmp_str_vec); + mol_vec.push_back(0); + + if (split_opt==1 && ter_opt==0) chainID_list.push_back( + ':'+model_index); + else if (split_opt==2 && ter_opt==0) + chainID_list.push_back(':'+model_index+':'+asym_id); + else if (split_opt==2 && ter_opt==1) + chainID_list.push_back(':'+asym_id); + } + } + if (prev_asym_id!=asym_id) prev_asym_id=asym_id; + + if (AA[0]==' ' && (AA[1]=='D'||AA[1]==' ')) mol_vec.back()++; + else mol_vec.back()--; + + if (_atom_site.count("auth_seq_id")) + resi=line_vec[_atom_site["auth_seq_id"]]; + else resi=line_vec[_atom_site["label_seq_id"]]; + if (_atom_site.count("pdbx_PDB_ins_code") && + line_vec[_atom_site["pdbx_PDB_ins_code"]]!="?") + resi+=line_vec[_atom_site["pdbx_PDB_ins_code"]][0]; + else resi+=" "; + + if (prev_resi==resi) + cerr<<"Warning! Duplicated residue "<=1, only read the first sequence. + * if ter_opt ==0, read all sequences. + * if split_opt >=1 and ter_opt ==0, each sequence is a separate entry. + * if split_opt ==0 and ter_opt ==0, all sequences are combined into one */ +size_t get_FASTA_lines(const string filename, + vector >&FASTA_lines, vector &chainID_list, + vector &mol_vec, const int ter_opt=3, const int split_opt=0) +{ + string line; + vector tmp_str_vec; + int l; + + ifstream fin; + fin.open(filename.c_str()); + + while (fin.good()) + { + getline(fin, line); + if (line.size()==0 || line[0]=='#') continue; + + if (line[0]=='>') + { + if (FASTA_lines.size()) + { + if (ter_opt) break; + if (split_opt==0) continue; + } + FASTA_lines.push_back(tmp_str_vec); + FASTA_lines.back().push_back(""); + mol_vec.push_back(0); + if (ter_opt==0 && split_opt) + { + line[0]=':'; + chainID_list.push_back(line); + } + else chainID_list.push_back(""); + } + else + { + FASTA_lines.back()[0]+=line; + for (l=0;l &sequence, char *seqx, char *seqy, + const vector resi_vec1, const vector resi_vec2, + const int byresi_opt) +{ + sequence.clear(); + sequence.push_back(""); + sequence.push_back(""); + + int i1=0; // positions in resi_vec1 + int i2=0; // positions in resi_vec2 + int xlen=resi_vec1.size(); + int ylen=resi_vec2.size(); + map chainID_map1; + map chainID_map2; + if (byresi_opt==3) + { + vector chainID_vec; + char chainID; + int i; + for (i=0;i &PDB_lines, double **a, char *seq, + vector &resi_vec, const int byresi_opt) +{ + int i; + for (i=0;i=2) resi_vec.push_back(PDB_lines[i].substr(22,5)+ + PDB_lines[i][21]); + if (byresi_opt==1) resi_vec.push_back(PDB_lines[i].substr(22,5)); + } + seq[i]='\0'; + return i; +} + +double dist(double x[3], double y[3]) +{ + double d1=x[0]-y[0]; + double d2=x[1]-y[1]; + double d3=x[2]-y[2]; + + return (d1*d1 + d2*d2 + d3*d3); +} + +double dot(double *a, double *b) +{ + return (a[0] * b[0] + a[1] * b[1] + a[2] * b[2]); +} + +void transform(double t[3], double u[3][3], double *x, double *x1) +{ + x1[0]=t[0]+dot(&u[0][0], x); + x1[1]=t[1]+dot(&u[1][0], x); + x1[2]=t[2]+dot(&u[2][0], x); +} + +void do_rotation(double **x, double **x1, int len, double t[3], double u[3][3]) +{ + for(int i=0; i= 0 && idxEnd >= 0) + result = inputString.substr(idxBegin, idxEnd + 1 - idxBegin); + return result; +} + +/* read user specified pairwise alignment from 'fname_lign' to 'sequence'. + * This function should only be called by main function, as it will + * terminate a program if wrong alignment is given */ +void read_user_alignment(vector&sequence, const string &fname_lign, + const int i_opt) +{ + if (fname_lign == "") + PrintErrorAndQuit("Please provide a file name for option -i!"); + // open alignment file + int n_p = 0;// number of structures in alignment file + string line; + + ifstream fileIn(fname_lign.c_str()); + if (fileIn.is_open()) + { + while (fileIn.good()) + { + getline(fileIn, line); + if (line.compare(0, 1, ">") == 0)// Flag for a new structure + { + if (n_p >= 2) break; + sequence.push_back(""); + n_p++; + } + else if (n_p > 0 && line!="") sequence.back()+=line; + } + fileIn.close(); + } + else PrintErrorAndQuit("ERROR! Alignment file does not exist."); + + if (n_p < 2) + PrintErrorAndQuit("ERROR: Fasta format is wrong, two proteins should be included."); + if (sequence[0].size() != sequence[1].size()) + PrintErrorAndQuit("ERROR! FASTA file is wrong. The length in alignment should be equal for the two aligned proteins."); + if (i_opt==3) + { + int aligned_resNum=0; + for (int i=0;i&chain_list, const string &name, + const string &dir_opt, const string &suffix_opt) +{ + ifstream fp(name.c_str()); + if (! fp.is_open()) + PrintErrorAndQuit(("Can not open file: "+name+'\n').c_str()); + string line; + while (fp.good()) + { + getline(fp, line); + if (! line.size()) continue; + chain_list.push_back(dir_opt+Trim(line)+suffix_opt); + } + fp.close(); + line.clear(); +} + +/************************************************************************** +Implemetation of Kabsch algoritm for finding the best rotation matrix +--------------------------------------------------------------------------- +x - x(i,m) are coordinates of atom m in set x (input) +y - y(i,m) are coordinates of atom m in set y (input) +n - n is number of atom pairs (input) +mode - 0:calculate rms only (input) +1:calculate u,t only (takes medium) +2:calculate rms,u,t (takes longer) +rms - sum of w*(ux+t-y)**2 over all atom pairs (output) +u - u(i,j) is rotation matrix for best superposition (output) +t - t(i) is translation vector for best superposition (output) +**************************************************************************/ +bool Kabsch(double **x, double **y, int n, int mode, double *rms, + double t[3], double u[3][3]) +{ + int i, j, m, m1, l, k; + double e0, rms1, d, h, g; + double cth, sth, sqrth, p, det, sigma; + double xc[3], yc[3]; + double a[3][3], b[3][3], r[3][3], e[3], rr[6], ss[6]; + double sqrt3 = 1.73205080756888, tol = 0.01; + int ip[] = { 0, 1, 3, 1, 2, 4, 3, 4, 5 }; + int ip2312[] = { 1, 2, 0, 1 }; + + int a_failed = 0, b_failed = 0; + double epsilon = 0.00000001; + + //initializtation + *rms = 0; + rms1 = 0; + e0 = 0; + double c1[3], c2[3]; + double s1[3], s2[3]; + double sx[3], sy[3], sz[3]; + for (i = 0; i < 3; i++) + { + s1[i] = 0.0; + s2[i] = 0.0; + + sx[i] = 0.0; + sy[i] = 0.0; + sz[i] = 0.0; + } + + for (i = 0; i<3; i++) + { + xc[i] = 0.0; + yc[i] = 0.0; + t[i] = 0.0; + for (j = 0; j<3; j++) + { + u[i][j] = 0.0; + r[i][j] = 0.0; + a[i][j] = 0.0; + if (i == j) + { + u[i][j] = 1.0; + a[i][j] = 1.0; + } + } + } + + if (n<1) return false; + + //compute centers for vector sets x, y + for (i = 0; i0) + { + d = spur*spur; + h = d - cof; + g = (spur*cof - det) / 2.0 - spur*h; + + if (h>0) + { + sqrth = sqrt(h); + d = h*h*h - g*g; + if (d<0.0) d = 0.0; + d = atan2(sqrt(d), -g) / 3.0; + cth = sqrth * cos(d); + sth = sqrth*sqrt3*sin(d); + e[0] = (spur + cth) + cth; + e[1] = (spur - cth) + sth; + e[2] = (spur - cth) - sth; + + if (mode != 0) + {//compute a + for (l = 0; l<3; l = l + 2) + { + d = e[l]; + ss[0] = (d - rr[2]) * (d - rr[5]) - rr[4] * rr[4]; + ss[1] = (d - rr[5]) * rr[1] + rr[3] * rr[4]; + ss[2] = (d - rr[0]) * (d - rr[5]) - rr[3] * rr[3]; + ss[3] = (d - rr[2]) * rr[3] + rr[1] * rr[4]; + ss[4] = (d - rr[0]) * rr[4] + rr[1] * rr[3]; + ss[5] = (d - rr[0]) * (d - rr[2]) - rr[1] * rr[1]; + + if (fabs(ss[0]) <= epsilon) ss[0] = 0.0; + if (fabs(ss[1]) <= epsilon) ss[1] = 0.0; + if (fabs(ss[2]) <= epsilon) ss[2] = 0.0; + if (fabs(ss[3]) <= epsilon) ss[3] = 0.0; + if (fabs(ss[4]) <= epsilon) ss[4] = 0.0; + if (fabs(ss[5]) <= epsilon) ss[5] = 0.0; + + if (fabs(ss[0]) >= fabs(ss[2])) + { + j = 0; + if (fabs(ss[0]) < fabs(ss[5])) j = 2; + } + else if (fabs(ss[2]) >= fabs(ss[5])) j = 1; + else j = 2; + + d = 0.0; + j = 3 * j; + for (i = 0; i<3; i++) + { + k = ip[i + j]; + a[i][l] = ss[k]; + d = d + ss[k] * ss[k]; + } + + + //if( d > 0.0 ) d = 1.0 / sqrt(d); + if (d > epsilon) d = 1.0 / sqrt(d); + else d = 0.0; + for (i = 0; i<3; i++) a[i][l] = a[i][l] * d; + }//for l + + d = a[0][0] * a[0][2] + a[1][0] * a[1][2] + a[2][0] * a[2][2]; + if ((e[0] - e[1]) >(e[1] - e[2])) + { + m1 = 2; + m = 0; + } + else + { + m1 = 0; + m = 2; + } + p = 0; + for (i = 0; i<3; i++) + { + a[i][m1] = a[i][m1] - d*a[i][m]; + p = p + a[i][m1] * a[i][m1]; + } + if (p <= tol) + { + p = 1.0; + for (i = 0; i<3; i++) + { + if (p < fabs(a[i][m])) continue; + p = fabs(a[i][m]); + j = i; + } + k = ip2312[j]; + l = ip2312[j + 1]; + p = sqrt(a[k][m] * a[k][m] + a[l][m] * a[l][m]); + if (p > tol) + { + a[j][m1] = 0.0; + a[k][m1] = -a[l][m] / p; + a[l][m1] = a[k][m] / p; + } + else a_failed = 1; + }//if p<=tol + else + { + p = 1.0 / sqrt(p); + for (i = 0; i<3; i++) a[i][m1] = a[i][m1] * p; + }//else p<=tol + if (a_failed != 1) + { + a[0][1] = a[1][2] * a[2][0] - a[1][0] * a[2][2]; + a[1][1] = a[2][2] * a[0][0] - a[2][0] * a[0][2]; + a[2][1] = a[0][2] * a[1][0] - a[0][0] * a[1][2]; + } + }//if(mode!=0) + }//h>0 + + //compute b anyway + if (mode != 0 && a_failed != 1)//a is computed correctly + { + //compute b + for (l = 0; l<2; l++) + { + d = 0.0; + for (i = 0; i<3; i++) + { + b[i][l] = r[i][0] * a[0][l] + + r[i][1] * a[1][l] + r[i][2] * a[2][l]; + d = d + b[i][l] * b[i][l]; + } + //if( d > 0 ) d = 1.0 / sqrt(d); + if (d > epsilon) d = 1.0 / sqrt(d); + else d = 0.0; + for (i = 0; i<3; i++) b[i][l] = b[i][l] * d; + } + d = b[0][0] * b[0][1] + b[1][0] * b[1][1] + b[2][0] * b[2][1]; + p = 0.0; + + for (i = 0; i<3; i++) + { + b[i][1] = b[i][1] - d*b[i][0]; + p += b[i][1] * b[i][1]; + } + + if (p <= tol) + { + p = 1.0; + for (i = 0; i<3; i++) + { + if (p tol) + { + b[j][1] = 0.0; + b[k][1] = -b[l][0] / p; + b[l][1] = b[k][0] / p; + } + else b_failed = 1; + }//if( p <= tol ) + else + { + p = 1.0 / sqrt(p); + for (i = 0; i<3; i++) b[i][1] = b[i][1] * p; + } + if (b_failed != 1) + { + b[0][2] = b[1][0] * b[2][1] - b[1][1] * b[2][0]; + b[1][2] = b[2][0] * b[0][1] - b[2][1] * b[0][0]; + b[2][2] = b[0][0] * b[1][1] - b[0][1] * b[1][0]; + //compute u + for (i = 0; i<3; i++) + for (j = 0; j<3; j++) + u[i][j] = b[i][0] * a[j][0] + + b[i][1] * a[j][1] + b[i][2] * a[j][2]; + } + + //compute t + for (i = 0; i<3; i++) + t[i] = ((yc[i] - u[i][0] * xc[0]) - u[i][1] * xc[1]) - + u[i][2] * xc[2]; + }//if(mode!=0 && a_failed!=1) + }//spur>0 + else //just compute t and errors + { + //compute t + for (i = 0; i<3; i++) + t[i] = ((yc[i] - u[i][0] * xc[0]) - u[i][1] * xc[1]) - + u[i][2] * xc[2]; + }//else spur>0 + + //compute rms + for (i = 0; i<3; i++) + { + if (e[i] < 0) e[i] = 0; + e[i] = sqrt(e[i]); + } + d = e[2]; + if (sigma < 0.0) d = -d; + d = (d + e[1]) + e[0]; + + if (mode == 2 || mode == 0) + { + rms1 = (e0 - d) - d; + if (rms1 < 0.0) rms1 = 0.0; + } + + *rms = rms1; + return true; +} + +/* Partial implementation of Needleman-Wunsch (NW) dymanamic programming for + * global alignment. The three NWDP_TM functions below are not complete + * implementation of NW algorithm because gap jumping in the standard Gotoh + * algorithm is not considered. Since the gap opening and gap extension is + * the same, this is not a problem. This code was exploited in TM-align + * because it is about 1.5 times faster than a complete NW implementation. + * Nevertheless, if gap openning != gap extension shall be implemented in + * the future, the Gotoh algorithm must be implemented. In rare scenarios, + * it is also possible to have asymmetric alignment (i.e. + * TMalign A.pdb B.pdb and TMalign B.pdb A.pdb have different TM_A and TM_B + * values) caused by the NWPD_TM implement. + */ + +/* Input: score[1:len1, 1:len2], and gap_open + * Output: j2i[1:len2] \in {1:len1} U {-1} + * path[0:len1, 0:len2]=1,2,3, from diagonal, horizontal, vertical */ +void NWDP_TM(double **score, bool **path, double **val, + int len1, int len2, double gap_open, int j2i[]) +{ + + int i, j; + double h, v, d; + + //initialization + for(i=0; i<=len1; i++) + { + val[i][0]=0; + //val[i][0]=i*gap_open; + path[i][0]=false; //not from diagonal + } + + for(j=0; j<=len2; j++) + { + val[0][j]=0; + //val[0][j]=j*gap_open; + path[0][j]=false; //not from diagonal + j2i[j]=-1; //all are not aligned, only use j2i[1:len2] + } + + + //decide matrix and path + for(i=1; i<=len1; i++) + { + for(j=1; j<=len2; j++) + { + d=val[i-1][j-1]+score[i][j]; //diagonal + + //symbol insertion in horizontal (= a gap in vertical) + h=val[i-1][j]; + if(path[i-1][j]) h += gap_open; //aligned in last position + + //symbol insertion in vertical + v=val[i][j-1]; + if(path[i][j-1]) v += gap_open; //aligned in last position + + + if(d>=h && d>=v) + { + path[i][j]=true; //from diagonal + val[i][j]=d; + } + else + { + path[i][j]=false; //from horizontal + if(v>=h) val[i][j]=v; + else val[i][j]=h; + } + } //for i + } //for j + + //trace back to extract the alignment + i=len1; + j=len2; + while(i>0 && j>0) + { + if(path[i][j]) //from diagonal + { + j2i[j-1]=i-1; + i--; + j--; + } + else + { + h=val[i-1][j]; + if(path[i-1][j]) h +=gap_open; + + v=val[i][j-1]; + if(path[i][j-1]) v +=gap_open; + + if(v>=h) j--; + else i--; + } + } +} + +/* Input: vectors x, y, rotation matrix t, u, scale factor d02, and gap_open + * Output: j2i[1:len2] \in {1:len1} U {-1} + * path[0:len1, 0:len2]=1,2,3, from diagonal, horizontal, vertical */ +void NWDP_TM(bool **path, double **val, double **x, double **y, + int len1, int len2, double t[3], double u[3][3], + double d02, double gap_open, int j2i[]) +{ + int i, j; + double h, v, d; + + //initialization. use old val[i][0] and val[0][j] initialization + //to minimize difference from TMalign fortran version + for(i=0; i<=len1; i++) + { + val[i][0]=0; + //val[i][0]=i*gap_open; + path[i][0]=false; //not from diagonal + } + + for(j=0; j<=len2; j++) + { + val[0][j]=0; + //val[0][j]=j*gap_open; + path[0][j]=false; //not from diagonal + j2i[j]=-1; //all are not aligned, only use j2i[1:len2] + } + double xx[3], dij; + + + //decide matrix and path + for(i=1; i<=len1; i++) + { + transform(t, u, &x[i-1][0], xx); + for(j=1; j<=len2; j++) + { + dij=dist(xx, &y[j-1][0]); + d=val[i-1][j-1] + 1.0/(1+dij/d02); + + //symbol insertion in horizontal (= a gap in vertical) + h=val[i-1][j]; + if(path[i-1][j]) h += gap_open; //aligned in last position + + //symbol insertion in vertical + v=val[i][j-1]; + if(path[i][j-1]) v += gap_open; //aligned in last position + + + if(d>=h && d>=v) + { + path[i][j]=true; //from diagonal + val[i][j]=d; + } + else + { + path[i][j]=false; //from horizontal + if(v>=h) val[i][j]=v; + else val[i][j]=h; + } + } //for i + } //for j + + //trace back to extract the alignment + i=len1; + j=len2; + while(i>0 && j>0) + { + if(path[i][j]) //from diagonal + { + j2i[j-1]=i-1; + i--; + j--; + } + else + { + h=val[i-1][j]; + if(path[i-1][j]) h +=gap_open; + + v=val[i][j-1]; + if(path[i][j-1]) v +=gap_open; + + if(v>=h) j--; + else i--; + } + } +} + +/* This is the same as the previous NWDP_TM, except for the lack of rotation + * Input: vectors x, y, scale factor d02, and gap_open + * Output: j2i[1:len2] \in {1:len1} U {-1} + * path[0:len1, 0:len2]=1,2,3, from diagonal, horizontal, vertical */ +void NWDP_SE(bool **path, double **val, double **x, double **y, + int len1, int len2, double d02, double gap_open, int j2i[]) +{ + int i, j; + double h, v, d; + + for(i=0; i<=len1; i++) + { + val[i][0]=0; + path[i][0]=false; //not from diagonal + } + + for(j=0; j<=len2; j++) + { + val[0][j]=0; + path[0][j]=false; //not from diagonal + j2i[j]=-1; //all are not aligned, only use j2i[1:len2] + } + double dij; + + //decide matrix and path + for(i=1; i<=len1; i++) + { + for(j=1; j<=len2; j++) + { + dij=dist(&x[i-1][0], &y[j-1][0]); + d=val[i-1][j-1] + 1.0/(1+dij/d02); + + //symbol insertion in horizontal (= a gap in vertical) + h=val[i-1][j]; + if(path[i-1][j]) h += gap_open; //aligned in last position + + //symbol insertion in vertical + v=val[i][j-1]; + if(path[i][j-1]) v += gap_open; //aligned in last position + + + if(d>=h && d>=v) + { + path[i][j]=true; //from diagonal + val[i][j]=d; + } + else + { + path[i][j]=false; //from horizontal + if(v>=h) val[i][j]=v; + else val[i][j]=h; + } + } //for i + } //for j + + //trace back to extract the alignment + i=len1; + j=len2; + while(i>0 && j>0) + { + if(path[i][j]) //from diagonal + { + j2i[j-1]=i-1; + i--; + j--; + } + else + { + h=val[i-1][j]; + if(path[i-1][j]) h +=gap_open; + + v=val[i][j-1]; + if(path[i][j-1]) v +=gap_open; + + if(v>=h) j--; + else i--; + } + } +} + +/* +ss + * Input: secondary structure secx, secy, and gap_open + * Output: j2i[1:len2] \in {1:len1} U {-1} + * path[0:len1, 0:len2]=1,2,3, from diagonal, horizontal, vertical */ +void NWDP_TM(bool **path, double **val, const char *secx, const char *secy, + const int len1, const int len2, const double gap_open, int j2i[]) +{ + + int i, j; + double h, v, d; + + //initialization + for(i=0; i<=len1; i++) + { + val[i][0]=0; + //val[i][0]=i*gap_open; + path[i][0]=false; //not from diagonal + } + + for(j=0; j<=len2; j++) + { + val[0][j]=0; + //val[0][j]=j*gap_open; + path[0][j]=false; //not from diagonal + j2i[j]=-1; //all are not aligned, only use j2i[1:len2] + } + + //decide matrix and path + for(i=1; i<=len1; i++) + { + for(j=1; j<=len2; j++) + { + d=val[i-1][j-1] + 1.0*(secx[i-1]==secy[j-1]); + + //symbol insertion in horizontal (= a gap in vertical) + h=val[i-1][j]; + if(path[i-1][j]) h += gap_open; //aligned in last position + + //symbol insertion in vertical + v=val[i][j-1]; + if(path[i][j-1]) v += gap_open; //aligned in last position + + if(d>=h && d>=v) + { + path[i][j]=true; //from diagonal + val[i][j]=d; + } + else + { + path[i][j]=false; //from horizontal + if(v>=h) val[i][j]=v; + else val[i][j]=h; + } + } //for i + } //for j + + //trace back to extract the alignment + i=len1; + j=len2; + while(i>0 && j>0) + { + if(path[i][j]) //from diagonal + { + j2i[j-1]=i-1; + i--; + j--; + } + else + { + h=val[i-1][j]; + if(path[i-1][j]) h +=gap_open; + + v=val[i][j-1]; + if(path[i][j-1]) v +=gap_open; + + if(v>=h) j--; + else i--; + } + } +} + +void parameter_set4search(const int xlen, const int ylen, + double &D0_MIN, double &Lnorm, + double &score_d8, double &d0, double &d0_search, double &dcu0) +{ + //parameter initilization for searching: D0_MIN, Lnorm, d0, d0_search, score_d8 + D0_MIN=0.5; + dcu0=4.25; //update 3.85-->4.25 + + Lnorm=getmin(xlen, ylen); //normaliz TMscore by this in searching + if (Lnorm<=19) //update 15-->19 + d0=0.168; //update 0.5-->0.168 + else d0=(1.24*pow((Lnorm*1.0-15), 1.0/3)-1.8); + D0_MIN=d0+0.8; //this should be moved to above + d0=D0_MIN; //update: best for search + + d0_search=d0; + if (d0_search>8) d0_search=8; + if (d0_search<4.5) d0_search=4.5; + + score_d8=1.5*pow(Lnorm*1.0, 0.3)+3.5; //remove pairs with dis>d8 during search & final +} + +void parameter_set4final_C3prime(const double len, double &D0_MIN, + double &Lnorm, double &d0, double &d0_search) +{ + D0_MIN=0.3; + + Lnorm=len; //normaliz TMscore by this in searching + if(Lnorm<=11) d0=0.3; + else if(Lnorm>11&&Lnorm<=15) d0=0.4; + else if(Lnorm>15&&Lnorm<=19) d0=0.5; + else if(Lnorm>19&&Lnorm<=23) d0=0.6; + else if(Lnorm>23&&Lnorm<30) d0=0.7; + else d0=(0.6*pow((Lnorm*1.0-0.5), 1.0/2)-2.5); + + d0_search=d0; + if (d0_search>8) d0_search=8; + if (d0_search<4.5) d0_search=4.5; +} + +void parameter_set4final(const double len, double &D0_MIN, double &Lnorm, + double &d0, double &d0_search, const int mol_type) +{ + if (mol_type>0) // RNA + { + parameter_set4final_C3prime(len, D0_MIN, Lnorm, + d0, d0_search); + return; + } + D0_MIN=0.5; + + Lnorm=len; //normaliz TMscore by this in searching + if (Lnorm<=21) d0=0.5; + else d0=(1.24*pow((Lnorm*1.0-15), 1.0/3)-1.8); + if (d08) d0_search=8; + if (d0_search<4.5) d0_search=4.5; +} + +void parameter_set4scale(const int len, const double d_s, double &Lnorm, + double &d0, double &d0_search) +{ + d0=d_s; + Lnorm=len; //normaliz TMscore by this in searching + d0_search=d0; + if (d0_search>8) d0_search=8; + if (d0_search<4.5) d0_search=4.5; +} + +// 1, collect those residues with dis3) + { + inc++; + double dinc=(d+inc*0.5); + d_tmp = dinc * dinc; + } + else break; + } + + *score1=score_sum/Lnorm; + return n_cut; +} + +int score_fun8_standard(double **xa, double **ya, int n_ali, double d, + int i_ali[], double *score1, int score_sum_method, + double score_d8, double d0) +{ + double score_sum = 0, di; + double d_tmp = d*d; + double d02 = d0*d0; + double score_d8_cut = score_d8*score_d8; + + int i, n_cut, inc = 0; + while (1) + { + n_cut = 0; + score_sum = 0; + for (i = 0; i3) + { + inc++; + double dinc = (d + inc*0.5); + d_tmp = dinc * dinc; + } + else break; + } + + *score1 = score_sum / n_ali; + return n_cut; +} + +double TMscore8_search(double **r1, double **r2, double **xtm, double **ytm, + double **xt, int Lali, double t0[3], double u0[3][3], int simplify_step, + int score_sum_method, double *Rcomm, double local_d0_search, double Lnorm, + double score_d8, double d0) +{ + int i, m; + double score_max, score, rmsd; + const int kmax=Lali; + int k_ali[kmax], ka, k; + double t[3]; + double u[3][3]; + double d; + + + //iterative parameters + int n_it=20; //maximum number of iterations + int n_init_max=6; //maximum number of different fragment length + int L_ini[n_init_max]; //fragment lengths, Lali, Lali/2, Lali/4 ... 4 + int L_ini_min=4; + if(Laliscore_max) + { + score_max=score; + + //save the rotation matrix + for(k=0; k<3; k++) + { + t0[k]=t[k]; + u0[k][0]=u[k][0]; + u0[k][1]=u[k][1]; + u0[k][2]=u[k][2]; + } + } + + //try to extend the alignment iteratively + d = local_d0_search + 1; + for(int it=0; itscore_max) + { + score_max=score; + + //save the rotation matrix + for(k=0; k<3; k++) + { + t0[k]=t[k]; + u0[k][0]=u[k][0]; + u0[k][1]=u[k][1]; + u0[k][2]=u[k][2]; + } + } + + //check if it converges + if(n_cut==ka) + { + for(k=0; kiL_max) i=iL_max; //do this to use the last missed fragment + } + else if(i>=iL_max) break; + }//while(1) + //end of one fragment + }//for(i_init + return score_max; +} + + +double TMscore8_search_standard( double **r1, double **r2, + double **xtm, double **ytm, double **xt, int Lali, + double t0[3], double u0[3][3], int simplify_step, int score_sum_method, + double *Rcomm, double local_d0_search, double score_d8, double d0) +{ + int i, m; + double score_max, score, rmsd; + const int kmax = Lali; + int k_ali[kmax], ka, k; + double t[3]; + double u[3][3]; + double d; + + //iterative parameters + int n_it = 20; //maximum number of iterations + int n_init_max = 6; //maximum number of different fragment length + int L_ini[n_init_max]; //fragment lengths, Lali, Lali/2, Lali/4 ... 4 + int L_ini_min = 4; + if (Laliscore_max) + { + score_max = score; + + //save the rotation matrix + for (k = 0; k<3; k++) + { + t0[k] = t[k]; + u0[k][0] = u[k][0]; + u0[k][1] = u[k][1]; + u0[k][2] = u[k][2]; + } + } + + //try to extend the alignment iteratively + d = local_d0_search + 1; + for (int it = 0; itscore_max) + { + score_max = score; + + //save the rotation matrix + for (k = 0; k<3; k++) + { + t0[k] = t[k]; + u0[k][0] = u[k][0]; + u0[k][1] = u[k][1]; + u0[k][2] = u[k][2]; + } + } + + //check if it converges + if (n_cut == ka) + { + for (k = 0; kiL_max) i = iL_max; //do this to use the last missed fragment + } + else if (i >= iL_max) break; + }//while(1) + //end of one fragment + }//for(i_init + return score_max; +} + +//Comprehensive TMscore search engine +// input: two vector sets: x, y +// an alignment invmap0[] between x and y +// simplify_step: 1 or 40 or other integers +// score_sum_method: 0 for score over all pairs +// 8 for socre over the pairs with dist=0) //aligned + { + xtm[k][0]=x[j][0]; + xtm[k][1]=x[j][1]; + xtm[k][2]=x[j][2]; + + ytm[k][0]=y[i][0]; + ytm[k][1]=y[i][1]; + ytm[k][2]=y[i][2]; + k++; + } + } + + //detailed search 40-->1 + tmscore = TMscore8_search(r1, r2, xtm, ytm, xt, k, t, u, simplify_step, + score_sum_method, &rmsd, local_d0_search, Lnorm, score_d8, d0); + return tmscore; +} + +double detailed_search_standard( double **r1, double **r2, + double **xtm, double **ytm, double **xt, double **x, double **y, + int xlen, int ylen, int invmap0[], double t[3], double u[3][3], + int simplify_step, int score_sum_method, double local_d0_search, + const bool& bNormalize, double Lnorm, double score_d8, double d0) +{ + //x is model, y is template, try to superpose onto y + int i, j, k; + double tmscore; + double rmsd; + + k=0; + for(i=0; i=0) //aligned + { + xtm[k][0]=x[j][0]; + xtm[k][1]=x[j][1]; + xtm[k][2]=x[j][2]; + + ytm[k][0]=y[i][0]; + ytm[k][1]=y[i][1]; + ytm[k][2]=y[i][2]; + k++; + } + } + + //detailed search 40-->1 + tmscore = TMscore8_search_standard( r1, r2, xtm, ytm, xt, k, t, u, + simplify_step, score_sum_method, &rmsd, local_d0_search, score_d8, d0); + if (bNormalize)// "-i", to use standard_TMscore, then bNormalize=true, else bNormalize=false; + tmscore = tmscore * k / Lnorm; + + return tmscore; +} + +//compute the score quickly in three iterations +double get_score_fast( double **r1, double **r2, double **xtm, double **ytm, + double **x, double **y, int xlen, int ylen, int invmap[], + double d0, double d0_search, double t[3], double u[3][3]) +{ + double rms, tmscore, tmscore1, tmscore2; + int i, j, k; + + k=0; + for(j=0; j=0) + { + r1[k][0]=x[i][0]; + r1[k][1]=x[i][1]; + r1[k][2]=x[i][2]; + + r2[k][0]=y[j][0]; + r2[k][1]=y[j][1]; + r2[k][2]=y[j][2]; + + xtm[k][0]=x[i][0]; + xtm[k][1]=x[i][1]; + xtm[k][2]=x[i][2]; + + ytm[k][0]=y[j][0]; + ytm[k][1]=y[j][1]; + ytm[k][2]=y[j][2]; + + k++; + } + else if(i!=-1) PrintErrorAndQuit("Wrong map!\n"); + } + Kabsch(r1, r2, k, 1, &rms, t, u); + + //evaluate score + double di; + const int len=k; + double dis[len]; + double d00=d0_search; + double d002=d00*d00; + double d02=d0*d0; + + int n_ali=k; + double xrot[3]; + tmscore=0; + for(k=0; k3) d002t += 0.5; + else break; + } + + if(n_ali!=j) + { + Kabsch(r1, r2, j, 1, &rms, t, u); + tmscore1=0; + for(k=0; k3) d002t += 0.5; + else break; + } + + //evaluate the score + Kabsch(r1, r2, j, 1, &rms, t, u); + tmscore2=0; + for(k=0; k=tmscore) tmscore=tmscore1; + if(tmscore2>=tmscore) tmscore=tmscore2; + return tmscore; // no need to normalize this score because it will not be used for latter scoring +} + + +//perform gapless threading to find the best initial alignment +//input: x, y, xlen, ylen +//output: y2x0 stores the best alignment: e.g., +//y2x0[j]=i means: +//the jth element in y is aligned to the ith element in x if i>=0 +//the jth element in y is aligned to a gap in x if i==-1 +double get_initial(double **r1, double **r2, double **xtm, double **ytm, + double **x, double **y, int xlen, int ylen, int *y2x, + double d0, double d0_search, const bool fast_opt, + double t[3], double u[3][3]) +{ + int min_len=getmin(xlen, ylen); + if(min_len<3) PrintErrorAndQuit("Sequence is too short <3!\n"); + + int min_ali= min_len/2; //minimum size of considered fragment + if(min_ali<=5) min_ali=5; + int n1, n2; + n1 = -ylen+min_ali; + n2 = xlen-min_ali; + + int i, j, k, k_best; + double tmscore, tmscore_max=-1; + + k_best=n1; + for(k=n1; k<=n2; k+=(fast_opt)?5:1) + { + //get the map + for(j=0; j=0 && i=tmscore_max) + { + tmscore_max=tmscore; + k_best=k; + } + } + + //extract the best map + k=k_best; + for(j=0; j=0 && i ----- + for (i=2; i ------ + for (i=0; icoil, 2->helix, 3->turn, 4->strand */ +void make_sec(double **x, int len, char *sec) +{ + int j1, j2, j3, j4, j5; + double d13, d14, d15, d24, d25, d35; + for(int i=0; i=0 && j5=0 +//the jth element in y is aligned to a gap in x if i==-1 +void get_initial_ss(bool **path, double **val, + const char *secx, const char *secy, int xlen, int ylen, int *y2x) +{ + double gap_open=-1.0; + NWDP_TM(path, val, secx, secy, xlen, ylen, gap_open, y2x); +} + + +// get_initial5 in TMalign fortran, get_initial_local in TMalign c by yangji +//get initial alignment of local structure superposition +//input: x, y, xlen, ylen +//output: y2x stores the best alignment: e.g., +//y2x[j]=i means: +//the jth element in y is aligned to the ith element in x if i>=0 +//the jth element in y is aligned to a gap in x if i==-1 +bool get_initial5( double **r1, double **r2, double **xtm, double **ytm, + bool **path, double **val, + double **x, double **y, int xlen, int ylen, int *y2x, + double d0, double d0_search, const bool fast_opt, const double D0_MIN) +{ + double GL, rmsd; + double t[3]; + double u[3][3]; + + double d01 = d0 + 1.5; + if (d01 < D0_MIN) d01 = D0_MIN; + double d02 = d01*d01; + + double GLmax = 0; + int aL = getmin(xlen, ylen); + int *invmap = new int[ylen + 1]; + + // jump on sequence1--------------> + int n_jump1 = 0; + if (xlen > 250) + n_jump1 = 45; + else if (xlen > 200) + n_jump1 = 35; + else if (xlen > 150) + n_jump1 = 25; + else + n_jump1 = 15; + if (n_jump1 > (xlen / 3)) + n_jump1 = xlen / 3; + + // jump on sequence2--------------> + int n_jump2 = 0; + if (ylen > 250) + n_jump2 = 45; + else if (ylen > 200) + n_jump2 = 35; + else if (ylen > 150) + n_jump2 = 25; + else + n_jump2 = 15; + if (n_jump2 > (ylen / 3)) + n_jump2 = ylen / 3; + + // fragment to superimpose--------------> + int n_frag[2] = { 20, 100 }; + if (n_frag[0] > (aL / 3)) + n_frag[0] = aL / 3; + if (n_frag[1] > (aL / 2)) + n_frag[1] = aL / 2; + + // start superimpose search--------------> + if (fast_opt) + { + n_jump1*=5; + n_jump2*=5; + } + bool flag = false; + for (int i_frag = 0; i_frag < 2; i_frag++) + { + int m1 = xlen - n_frag[i_frag] + 1; + int m2 = ylen - n_frag[i_frag] + 1; + + for (int i = 0; iGLmax) + { + GLmax = GL; + for (int ii = 0; ii=0) + { + r1[k][0]=x[i][0]; + r1[k][1]=x[i][1]; + r1[k][2]=x[i][2]; + + r2[k][0]=y[j][0]; + r2[k][1]=y[j][1]; + r2[k][2]=y[j][2]; + + k++; + } + } + Kabsch(r1, r2, k, 1, &rmsd, t, u); + + + for(int ii=0; ii=0 +//the jth element in y is aligned to a gap in x if i==-1 +void get_initial_ssplus(double **r1, double **r2, double **score, bool **path, + double **val, const char *secx, const char *secy, double **x, double **y, + int xlen, int ylen, int *y2x0, int *y2x, const double D0_MIN, double d0) +{ + //create score matrix for DP + score_matrix_rmsd_sec(r1, r2, score, secx, secy, x, y, xlen, ylen, + y2x0, D0_MIN,d0); + + double gap_open=-1.0; + NWDP_TM(score, path, val, xlen, ylen, gap_open, y2x); +} + + +void find_max_frag(double **x, int len, int *start_max, + int *end_max, double dcu0, const bool fast_opt) +{ + int r_min, fra_min=4; //minimum fragment for search + if (fast_opt) fra_min=8; + int start; + int Lfr_max=0; + + r_min= (int) (len*1.0/3.0); //minimum fragment, in case too small protein + if(r_min > fra_min) r_min=fra_min; + + int inc=0; + double dcu0_cut=dcu0*dcu0;; + double dcu_cut=dcu0_cut; + + while(Lfr_max < r_min) + { + Lfr_max=0; + int j=1; //number of residues at nf-fragment + start=0; + for(int i=1; i Lfr_max) + { + Lfr_max=j; + *start_max=start; + *end_max=i; + } + j=1; + } + } + else + { + if(j>Lfr_max) + { + Lfr_max=j; + *start_max=start; + *end_max=i-1; + } + + j=1; + start=i; + } + }// for i; + + if(Lfr_max < r_min) + { + inc++; + double dinc=pow(1.1, (double) inc) * dcu0; + dcu_cut= dinc*dinc; + } + }//while <; +} + +//perform fragment gapless threading to find the best initial alignment +//input: x, y, xlen, ylen +//output: y2x0 stores the best alignment: e.g., +//y2x0[j]=i means: +//the jth element in y is aligned to the ith element in x if i>=0 +//the jth element in y is aligned to a gap in x if i==-1 +double get_initial_fgt(double **r1, double **r2, double **xtm, double **ytm, + double **x, double **y, int xlen, int ylen, + int *y2x, double d0, double d0_search, + double dcu0, const bool fast_opt, double t[3], double u[3][3]) +{ + int fra_min=4; //minimum fragment for search + if (fast_opt) fra_min=8; + int fra_min1=fra_min-1; //cutoff for shift, save time + + int xstart=0, ystart=0, xend=0, yend=0; + + find_max_frag(x, xlen, &xstart, &xend, dcu0, fast_opt); + find_max_frag(y, ylen, &ystart, ¥d, dcu0, fast_opt); + + + int Lx = xend-xstart+1; + int Ly = yend-ystart+1; + int *ifr, *y2x_; + int L_fr=getmin(Lx, Ly); + ifr= new int[L_fr]; + y2x_= new int[ylen+1]; + + //select what piece will be used. The original implement may cause + //asymetry, but only when xlen==ylen and Lx==Ly + //if L1=Lfr1 and L2=Lfr2 (normal proteins), it will be the same as initial1 + + if(LxLy || (Lx==Ly && xlen>ylen)) + { + for(int i=0; i=0 && i=tmscore_max) + { + tmscore_max=tmscore; + for(j=0; j=0 && i=tmscore_max) + { + tmscore_max=tmscore; + for(j=0; j=0 && i=tmscore_max) + { + tmscore_max=tmscore; + for(j=0; j=0 && i=tmscore_max) + { + tmscore_max=tmscore; + for(j=0; j=0) //aligned + { + xtm[k][0]=x[i][0]; + xtm[k][1]=x[i][1]; + xtm[k][2]=x[i][2]; + + ytm[k][0]=y[j][0]; + ytm[k][1]=y[j][1]; + ytm[k][2]=y[j][2]; + k++; + } + } + + tmscore = TMscore8_search(r1, r2, xtm, ytm, xt, k, t, u, + simplify_step, score_sum_method, &rmsd, local_d0_search, + Lnorm, score_d8, d0); + + + if(tmscore>tmscore_max) + { + tmscore_max=tmscore; + for(i=0; i0) + { + if(fabs(tmscore_old-tmscore)<0.000001) break; + } + tmscore_old=tmscore; + }// for iteration + + }//for gapopen + + + delete []invmap; + return tmscore_max; +} + + +void output_superpose(const string xname, const string yname, + const string fname_super, + double t[3], double u[3][3], const int ter_opt, const int mirror_opt, + const char *seqM, const char *seqxA, const char *seqyA, + const vector&resi_vec1, const vector&resi_vec2, + const char *chainID1, const char *chainID2, + const int xlen, const int ylen, const double d0A, const int n_ali8, + const double rmsd, const double TM1, const double Liden) +{ + stringstream buf; + stringstream buf_all; + stringstream buf_atm; + stringstream buf_all_atm; + stringstream buf_all_atm_lig; + stringstream buf_pdb; + stringstream buf_pymol; + stringstream buf_tm; + string line; + double x[3]; // before transform + double x1[3]; // after transform + bool after_ter; // true if passed the "TER" line in PDB + string asym_id; // chain ID + + buf_tm<<"REMARK TM-align" + <<"\nREMARK Chain 1:"< _atom_site; + int atom_site_pos; + vector line_vec; + string atom; // 4-character atom name + string AA; // 3-character residue name + string resi; // 4-character residue sequence number + string inscode; // 1-character insertion code + string model_index; // model index + bool is_mmcif=false; + int chain_num=0; + + /* used for CONECT record of chain1 */ + int ca_idx1=0; // all CA atoms + int lig_idx1=0; // all atoms + vector idx_vec; + + /* used for CONECT record of chain2 */ + int ca_idx2=0; // all CA atoms + int lig_idx2=0; // all atoms + + /* extract aligned region */ + vector resi_aln1; + vector resi_aln2; + int i1=-1; + int i2=-1; + int i; + for (i=0;i=3 && line.compare(0,3,"TER")==0) after_ter=true; + if (is_mmcif==false && line.size()>=54 && + (line.compare(0, 6, "ATOM ")==0 || + line.compare(0, 6, "HETATM")==0)) // PDB format + { + x[0]=atof(line.substr(30,8).c_str()); + x[1]=atof(line.substr(38,8).c_str()); + x[2]=atof(line.substr(46,8).c_str()); + if (mirror_opt) x[2]=-x[2]; + transform(t, u, x, x1); + buf_pdb<=2) + { + if (ca_idx1 && asym_id.size() && asym_id!=line.substr(21,1)) + { + after_ter=true; + continue; + } + asym_id=line[21]; + } + buf_all_atm<<"ATOM "<=5) atom=atom.substr(0,4); + + AA=line_vec[_atom_site["label_comp_id"]]; // residue name + if (AA.size()==1) AA=" "+AA; + else if (AA.size()==2) AA=" " +AA; + else if (AA.size()>=4) AA=AA.substr(0,3); + + if (_atom_site.count("auth_seq_id")) + resi=line_vec[_atom_site["auth_seq_id"]]; + else resi=line_vec[_atom_site["label_seq_id"]]; + while (resi.size()<4) resi=' '+resi; + if (resi.size()>4) resi=resi.substr(0,4); + + inscode=' '; + if (_atom_site.count("pdbx_PDB_ins_code") && + line_vec[_atom_site["pdbx_PDB_ins_code"]]!="?") + inscode=line_vec[_atom_site["pdbx_PDB_ins_code"]][0]; + + if (_atom_site.count("auth_asym_id")) + { + if (ter_opt>=2 && ca_idx1 && asym_id.size() && + asym_id!=line_vec[_atom_site["auth_asym_id"]]) + after_ter=true; + asym_id=line_vec[_atom_site["auth_asym_id"]]; + } + else if (_atom_site.count("label_asym_id")) + { + if (ter_opt>=2 && ca_idx1 && asym_id.size() && + asym_id!=line_vec[_atom_site["label_asym_id"]]) + after_ter=true; + asym_id=line_vec[_atom_site["label_asym_id"]]; + } + buf_pdb<=1 && line.compare(0,3,"END")==0) break; + } + } + fin.close(); + buf<<"TER\n"; + buf_all<<"TER\n"; + buf_atm<<"TER\n"; + buf_all_atm<<"TER\n"; + buf_all_atm_lig<<"TER\n"; + for (i=1;i=3 && line.compare(0,3,"TER")==0) after_ter=true; + if (line.size()>=54 && (line.compare(0, 6, "ATOM ")==0 || + line.compare(0, 6, "HETATM")==0)) // PDB format + { + if (line[16]!='A' && line[16]!=' ') continue; + if (after_ter && line.compare(0,6,"ATOM ")==0) continue; + lig_idx2++; + buf_all_atm_lig<=2) + { + if (ca_idx2 && asym_id.size() && asym_id!=line.substr(21,1)) + { + after_ter=true; + continue; + } + asym_id=line[21]; + } + buf_all_atm<<"ATOM "<=5) atom=atom.substr(0,4); + + AA=line_vec[_atom_site["label_comp_id"]]; // residue name + if (AA.size()==1) AA=" "+AA; + else if (AA.size()==2) AA=" " +AA; + else if (AA.size()>=4) AA=AA.substr(0,3); + + if (_atom_site.count("auth_seq_id")) + resi=line_vec[_atom_site["auth_seq_id"]]; + else resi=line_vec[_atom_site["label_seq_id"]]; + while (resi.size()<4) resi=' '+resi; + if (resi.size()>4) resi=resi.substr(0,4); + + inscode=' '; + if (_atom_site.count("pdbx_PDB_ins_code") && + line_vec[_atom_site["pdbx_PDB_ins_code"]]!="?") + inscode=line_vec[_atom_site["pdbx_PDB_ins_code"]][0]; + + if (ter_opt>=2) + { + if (_atom_site.count("auth_asym_id")) + { + if (ca_idx2 && asym_id.size() && + asym_id!=line_vec[_atom_site["auth_asym_id"]]) + after_ter=true; + else + asym_id=line_vec[_atom_site["auth_asym_id"]]; + } + else if (_atom_site.count("label_asym_id")) + { + if (ca_idx2 && asym_id.size() && + asym_id!=line_vec[_atom_site["label_asym_id"]]) + after_ter=true; + else + asym_id=line_vec[_atom_site["label_asym_id"]]; + } + } + if (after_ter==false || + line_vec[_atom_site["group_PDB"]]=="HETATM") + { + lig_idx2++; + buf_all_atm_lig<=1 && line.compare(0,3,"END")==0) break; + } + } + fin.close(); + buf<<"TER\n"; + buf_all<<"TER\n"; + buf_atm<<"TER\n"; + buf_all_atm<<"TER\n"; + buf_all_atm_lig<<"TER\n"; + for (i=ca_idx1+1;i pml_list; + pml_list.push_back(fname_super+""); + pml_list.push_back(fname_super+"_atm"); + pml_list.push_back(fname_super+"_all"); + pml_list.push_back(fname_super+"_all_atm"); + pml_list.push_back(fname_super+"_all_atm_lig"); + for (i=0;i&resi_vec1, const vector&resi_vec2) +{ + if (outfmt_opt<=0) + { + printf("\nName of Chain_1: %s%s (to be superimposed onto Chain_2)\n", + xname.c_str(), chainID1); + printf("Name of Chain_2: %s%s\n", yname.c_str(), chainID2); + printf("Length of Chain_1: %d residues\n", xlen); + printf("Length of Chain_2: %d residues\n\n", ylen); + + if (i_opt) + printf("User-specified initial alignment: TM/Lali/rmsd = %7.5lf, %4d, %6.3lf\n", TM_ali, L_ali, rmsd_ali); + + printf("Aligned length= %d, RMSD= %6.2f, Seq_ID=n_identical/n_aligned= %4.3f\n", n_ali8, rmsd, (n_ali8>0)?Liden/n_ali8:0); + printf("TM-score= %6.5f (if normalized by length of Chain_1, i.e., LN=%d, d0=%.2f)\n", TM2, xlen, d0B); + printf("TM-score= %6.5f (if normalized by length of Chain_2, i.e., LN=%d, d0=%.2f)\n", TM1, ylen, d0A); + + if (a_opt==1) + printf("TM-score= %6.5f (if normalized by average length of two structures, i.e., LN= %.1f, d0= %.2f)\n", TM3, (xlen+ylen)*0.5, d0a); + if (u_opt) + printf("TM-score= %6.5f (if normalized by user-specified LN=%.2f and d0=%.2f)\n", TM4, Lnorm_ass, d0u); + if (d_opt) + printf("TM-score= %6.5f (if scaled by user-specified d0= %.2f, and LN= %d)\n", TM5, d0_scale, ylen); + printf("(You should use TM-score normalized by length of the reference structure)\n"); + + //output alignment + printf("\n(\":\" denotes residue pairs of d < %4.1f Angstrom, ", d0_out); + printf("\".\" denotes other aligned residues)\n"); + printf("%s\n", seqxA); + printf("%s\n", seqM); + printf("%s\n", seqyA); + } + else if (outfmt_opt==1) + { + printf(">%s%s\tL=%d\td0=%.2f\tseqID=%.3f\tTM-score=%.5f\n", + xname.c_str(), chainID1, xlen, d0B, Liden/xlen, TM2); + printf("%s\n", seqxA); + printf(">%s%s\tL=%d\td0=%.2f\tseqID=%.3f\tTM-score=%.5f\n", + yname.c_str(), chainID2, ylen, d0A, Liden/ylen, TM1); + printf("%s\n", seqyA); + + printf("# Lali=%d\tRMSD=%.2f\tseqID_ali=%.3f\n", + n_ali8, rmsd, (n_ali8>0)?Liden/n_ali8:0); + + if (i_opt) + printf("# User-specified initial alignment: TM=%.5lf\tLali=%4d\trmsd=%.3lf\n", TM_ali, L_ali, rmsd_ali); + + if(a_opt) + printf("# TM-score=%.5f (normalized by average length of two structures: L=%.1f\td0=%.2f)\n", TM3, (xlen+ylen)*0.5, d0a); + + if(u_opt) + printf("# TM-score=%.5f (normalized by user-specified L=%.2f\td0=%.2f)\n", TM4, Lnorm_ass, d0u); + + if(d_opt) + printf("# TM-score=%.5f (scaled by user-specified d0=%.2f\tL=%d)\n", TM5, d0_scale, ylen); + + printf("$$$$\n"); + } + else if (outfmt_opt==2) + { + printf("%s%s\t%s%s\t%.4f\t%.4f\t%.2f\t%4.3f\t%4.3f\t%4.3f\t%d\t%d\t%d", + xname.c_str(), chainID1, yname.c_str(), chainID2, TM2, TM1, rmsd, + Liden/xlen, Liden/ylen, (n_ali8>0)?Liden/n_ali8:0, + xlen, ylen, n_ali8); + } + cout << endl; + + if (strlen(fname_matrix)) + output_rotation_matrix(fname_matrix, t, u); + if (fname_super.size()) + output_superpose(xname, yname, fname_super, t, u, ter_opt, mirror_opt, + seqM, seqxA, seqyA, resi_vec1, resi_vec2, chainID1, chainID2, + xlen, ylen, d0A, n_ali8, rmsd, TM1, Liden); +} + +double standard_TMscore(double **r1, double **r2, double **xtm, double **ytm, + double **xt, double **x, double **y, int xlen, int ylen, int invmap[], + int& L_ali, double& RMSD, double D0_MIN, double Lnorm, double d0, + double d0_search, double score_d8, double t[3], double u[3][3], + const int mol_type) +{ + D0_MIN = 0.5; + Lnorm = ylen; + if (mol_type>0) // RNA + { + if (Lnorm<=11) d0=0.3; + else if(Lnorm>11 && Lnorm<=15) d0=0.4; + else if(Lnorm>15 && Lnorm<=19) d0=0.5; + else if(Lnorm>19 && Lnorm<=23) d0=0.6; + else if(Lnorm>23 && Lnorm<30) d0=0.7; + else d0=(0.6*pow((Lnorm*1.0-0.5), 1.0/2)-2.5); + } + else + { + if (Lnorm > 21) d0=(1.24*pow((Lnorm*1.0-15), 1.0/3) -1.8); + else d0 = D0_MIN; + if (d0 < D0_MIN) d0 = D0_MIN; + } + double d0_input = d0;// Scaled by seq_min + + double tmscore;// collected alined residues from invmap + int n_al = 0; + int i; + for (int j = 0; j= 0) + { + xtm[n_al][0] = x[i][0]; + xtm[n_al][1] = x[i][1]; + xtm[n_al][2] = x[i][2]; + + ytm[n_al][0] = y[j][0]; + ytm[n_al][1] = y[j][1]; + ytm[n_al][2] = y[j][2]; + + r1[n_al][0] = x[i][0]; + r1[n_al][1] = x[i][1]; + r1[n_al][2] = x[i][2]; + + r2[n_al][0] = y[j][0]; + r2[n_al][1] = y[j][1]; + r2[n_al][2] = y[j][2]; + + n_al++; + } + else if (i != -1) PrintErrorAndQuit("Wrong map!\n"); + } + L_ali = n_al; + + Kabsch(r1, r2, n_al, 0, &RMSD, t, u); + RMSD = sqrt( RMSD/(1.0*n_al) ); + + int temp_simplify_step = 1; + int temp_score_sum_method = 0; + d0_search = d0_input; + double rms = 0.0; + tmscore = TMscore8_search_standard(r1, r2, xtm, ytm, xt, n_al, t, u, + temp_simplify_step, temp_score_sum_method, &rms, d0_input, + score_d8, d0); + tmscore = tmscore * n_al / (1.0*Lnorm); + + return tmscore; +} + +/* copy the value of t and u into t0,u0 */ +void copy_t_u(double t[3], double u[3][3], double t0[3], double u0[3][3]) +{ + int i,j; + for (i=0;i<3;i++) + { + t0[i]=t[i]; + for (j=0;j<3;j++) u0[i][j]=u[i][j]; + } +} + +/* calculate approximate TM-score given rotation matrix */ +double approx_TM(const int xlen, const int ylen, const int a_opt, + double **xa, double **ya, double t[3], double u[3][3], + const int invmap0[], const int mol_type) +{ + double Lnorm_0=ylen; // normalized by the second protein + if (a_opt==-2 && xlen>ylen) Lnorm_0=xlen; // longer + else if (a_opt==-1 && xlen=0)//aligned + { + transform(t, u, &xa[i][0], &xtmp[0]); + d=sqrt(dist(&xtmp[0], &ya[j][0])); + TMtmp+=1/(1+(d/d0)*(d/d0)); + //if (d <= score_d8) TMtmp+=1/(1+(d/d0)*(d/d0)); + } + } + TMtmp/=Lnorm_0; + return TMtmp; +} + +void clean_up_after_approx_TM(int *invmap0, int *invmap, + double **score, bool **path, double **val, double **xtm, double **ytm, + double **xt, double **r1, double **r2, const int xlen, const int minlen) +{ + delete [] invmap0; + delete [] invmap; + DeleteArray(&score, xlen+1); + DeleteArray(&path, xlen+1); + DeleteArray(&val, xlen+1); + DeleteArray(&xtm, minlen); + DeleteArray(&ytm, minlen); + DeleteArray(&xt, xlen); + DeleteArray(&r1, minlen); + DeleteArray(&r2, minlen); + return; +} + +/* Entry function for TM-align. Return TM-score calculation status: + * 0 - full TM-score calculation + * 1 - terminated due to exception + * 2-7 - pre-terminated due to low TM-score */ +int TMalign_main(double **xa, double **ya, + const char *seqx, const char *seqy, const char *secx, const char *secy, + double t0[3], double u0[3][3], + double &TM1, double &TM2, double &TM3, double &TM4, double &TM5, + double &d0_0, double &TM_0, + double &d0A, double &d0B, double &d0u, double &d0a, double &d0_out, + string &seqM, string &seqxA, string &seqyA, + double &rmsd0, int &L_ali, double &Liden, + double &TM_ali, double &rmsd_ali, int &n_ali, int &n_ali8, + const int xlen, const int ylen, + const vector sequence, const double Lnorm_ass, + const double d0_scale, const int i_opt, const int a_opt, + const bool u_opt, const bool d_opt, const bool fast_opt, + const int mol_type, const double TMcut=-1) +{ + double D0_MIN; //for d0 + double Lnorm; //normalization length + double score_d8,d0,d0_search,dcu0;//for TMscore search + double t[3], u[3][3]; //Kabsch translation vector and rotation matrix + double **score; // Input score table for dynamic programming + bool **path; // for dynamic programming + double **val; // for dynamic programming + double **xtm, **ytm; // for TMscore search engine + double **xt; //for saving the superposed version of r_1 or xtm + double **r1, **r2; // for Kabsch rotation + + /***********************/ + /* allocate memory */ + /***********************/ + int minlen = min(xlen, ylen); + NewArray(&score, xlen+1, ylen+1); + NewArray(&path, xlen+1, ylen+1); + NewArray(&val, xlen+1, ylen+1); + NewArray(&xtm, minlen, 3); + NewArray(&ytm, minlen, 3); + NewArray(&xt, xlen, 3); + NewArray(&r1, minlen, 3); + NewArray(&r2, minlen, 3); + + /***********************/ + /* parameter set */ + /***********************/ + parameter_set4search(xlen, ylen, D0_MIN, Lnorm, + score_d8, d0, d0_search, dcu0); + int simplify_step = 40; //for similified search engine + int score_sum_method = 8; //for scoring method, whether only sum over pairs with dis= ylen || i1 >= xlen) kk1 = L; + else if (sequence[0][kk1] != '-') invmap[i2] = i1; + } + } + + //--------------- 2. Align proteins from original alignment + double prevD0_MIN = D0_MIN;// stored for later use + int prevLnorm = Lnorm; + double prevd0 = d0; + TM_ali = standard_TMscore(r1, r2, xtm, ytm, xt, xa, ya, xlen, ylen, + invmap, L_ali, rmsd_ali, D0_MIN, Lnorm, d0, d0_search, score_d8, + t, u, mol_type); + D0_MIN = prevD0_MIN; + Lnorm = prevLnorm; + d0 = prevd0; + TM = detailed_search_standard(r1, r2, xtm, ytm, xt, xa, ya, xlen, ylen, + invmap, t, u, 40, 8, local_d0_search, true, Lnorm, score_d8, d0); + if (TM > TMmax) + { + TMmax = TM; + for (i = 0; iTMmax) TMmax = TM; + if (TMcut>0) copy_t_u(t, u, t0, u0); + //run dynamic programing iteratively to find the best alignment + TM = DP_iter(r1, r2, xtm, ytm, xt, path, val, xa, ya, xlen, ylen, + t, u, invmap, 0, 2, (fast_opt)?2:30, local_d0_search, + D0_MIN, Lnorm, d0, score_d8); + if (TM>TMmax) + { + TMmax = TM; + for (int i = 0; i0) copy_t_u(t, u, t0, u0); + } + + if (TMcut>0) // pre-terminate if TM-score is too low + { + double TMtmp=approx_TM(xlen, ylen, a_opt, + xa, ya, t0, u0, invmap0, mol_type); + + if (TMtmp<0.5*TMcut) + { + TM1=TM2=TM3=TM4=TM5=TMtmp; + clean_up_after_approx_TM(invmap0, invmap, score, path, val, + xtm, ytm, xt, r1, r2, xlen, minlen); + return 2; + } + } + + /************************************************************/ + /* get initial alignment based on secondary structure */ + /************************************************************/ + get_initial_ss(path, val, secx, secy, xlen, ylen, invmap); + TM = detailed_search(r1, r2, xtm, ytm, xt, xa, ya, xlen, ylen, invmap, + t, u, simplify_step, score_sum_method, local_d0_search, Lnorm, + score_d8, d0); + if (TM>TMmax) + { + TMmax = TM; + for (int i = 0; i0) copy_t_u(t, u, t0, u0); + } + if (TM > TMmax*0.2) + { + TM = DP_iter(r1, r2, xtm, ytm, xt, path, val, xa, ya, + xlen, ylen, t, u, invmap, 0, 2, (fast_opt)?2:30, + local_d0_search, D0_MIN, Lnorm, d0, score_d8); + if (TM>TMmax) + { + TMmax = TM; + for (int i = 0; i0) copy_t_u(t, u, t0, u0); + } + } + + if (TMcut>0) // pre-terminate if TM-score is too low + { + double TMtmp=approx_TM(xlen, ylen, a_opt, + xa, ya, t0, u0, invmap0, mol_type); + + if (TMtmp<0.52*TMcut) + { + TM1=TM2=TM3=TM4=TM5=TMtmp; + clean_up_after_approx_TM(invmap0, invmap, score, path, val, + xtm, ytm, xt, r1, r2, xlen, minlen); + return 3; + } + } + + /************************************************************/ + /* get initial alignment based on local superposition */ + /************************************************************/ + //=initial5 in original TM-align + if (get_initial5( r1, r2, xtm, ytm, path, val, xa, ya, + xlen, ylen, invmap, d0, d0_search, fast_opt, D0_MIN)) + { + TM = detailed_search(r1, r2, xtm, ytm, xt, xa, ya, xlen, ylen, + invmap, t, u, simplify_step, score_sum_method, + local_d0_search, Lnorm, score_d8, d0); + if (TM>TMmax) + { + TMmax = TM; + for (int i = 0; i0) copy_t_u(t, u, t0, u0); + } + if (TM > TMmax*ddcc) + { + TM = DP_iter(r1, r2, xtm, ytm, xt, path, val, xa, ya, + xlen, ylen, t, u, invmap, 0, 2, 2, local_d0_search, + D0_MIN, Lnorm, d0, score_d8); + if (TM>TMmax) + { + TMmax = TM; + for (int i = 0; i0) copy_t_u(t, u, t0, u0); + } + } + } + else + cerr << "\n\nWarning: initial alignment from local superposition fail!\n\n" << endl; + + if (TMcut>0) // pre-terminate if TM-score is too low + { + double TMtmp=approx_TM(xlen, ylen, a_opt, + xa, ya, t0, u0, invmap0, mol_type); + + if (TMtmp<0.54*TMcut) + { + TM1=TM2=TM3=TM4=TM5=TMtmp; + clean_up_after_approx_TM(invmap0, invmap, score, path, val, + xtm, ytm, xt, r1, r2, xlen, minlen); + return 4; + } + } + + /********************************************************************/ + /* get initial alignment by local superposition+secondary structure */ + /********************************************************************/ + //=initial3 in original TM-align + get_initial_ssplus(r1, r2, score, path, val, secx, secy, xa, ya, + xlen, ylen, invmap0, invmap, D0_MIN, d0); + TM = detailed_search(r1, r2, xtm, ytm, xt, xa, ya, xlen, ylen, invmap, + t, u, simplify_step, score_sum_method, local_d0_search, Lnorm, + score_d8, d0); + if (TM>TMmax) + { + TMmax = TM; + for (i = 0; i0) copy_t_u(t, u, t0, u0); + } + if (TM > TMmax*ddcc) + { + TM = DP_iter(r1, r2, xtm, ytm, xt, path, val, xa, ya, + xlen, ylen, t, u, invmap, 0, 2, (fast_opt)?2:30, + local_d0_search, D0_MIN, Lnorm, d0, score_d8); + if (TM>TMmax) + { + TMmax = TM; + for (i = 0; i0) copy_t_u(t, u, t0, u0); + } + } + + if (TMcut>0) // pre-terminate if TM-score is too low + { + double TMtmp=approx_TM(xlen, ylen, a_opt, + xa, ya, t0, u0, invmap0, mol_type); + + if (TMtmp<0.56*TMcut) + { + TM1=TM2=TM3=TM4=TM5=TMtmp; + clean_up_after_approx_TM(invmap0, invmap, score, path, val, + xtm, ytm, xt, r1, r2, xlen, minlen); + return 5; + } + } + + /*******************************************************************/ + /* get initial alignment based on fragment gapless threading */ + /*******************************************************************/ + //=initial4 in original TM-align + get_initial_fgt(r1, r2, xtm, ytm, xa, ya, xlen, ylen, + invmap, d0, d0_search, dcu0, fast_opt, t, u); + TM = detailed_search(r1, r2, xtm, ytm, xt, xa, ya, xlen, ylen, invmap, + t, u, simplify_step, score_sum_method, local_d0_search, Lnorm, + score_d8, d0); + if (TM>TMmax) + { + TMmax = TM; + for (i = 0; i0) copy_t_u(t, u, t0, u0); + } + if (TM > TMmax*ddcc) + { + TM = DP_iter(r1, r2, xtm, ytm, xt, path, val, xa, ya, + xlen, ylen, t, u, invmap, 1, 2, 2, local_d0_search, D0_MIN, + Lnorm, d0, score_d8); + if (TM>TMmax) + { + TMmax = TM; + for (i = 0; i0) copy_t_u(t, u, t0, u0); + } + } + + if (TMcut>0) // pre-terminate if TM-score is too low + { + double TMtmp=approx_TM(xlen, ylen, a_opt, + xa, ya, t0, u0, invmap0, mol_type); + + if (TMtmp<0.58*TMcut) + { + TM1=TM2=TM3=TM4=TM5=TMtmp; + clean_up_after_approx_TM(invmap0, invmap, score, path, val, + xtm, ytm, xt, r1, r2, xlen, minlen); + return 6; + } + } + + //************************************************// + // get initial alignment from user's input: // + //************************************************// + if (i_opt==1)// if input has set parameter for "-i" + { + for (int j = 0; j < ylen; j++)// Set aligned position to be "-1" + invmap[j] = -1; + + int i1 = -1;// in C version, index starts from zero, not from one + int i2 = -1; + int L1 = sequence[0].size(); + int L2 = sequence[1].size(); + int L = min(L1, L2);// Get positions for aligned residues + for (int kk1 = 0; kk1 < L; kk1++) + { + if (sequence[0][kk1] != '-') + i1++; + if (sequence[1][kk1] != '-') + { + i2++; + if (i2 >= ylen || i1 >= xlen) kk1 = L; + else if (sequence[0][kk1] != '-') invmap[i2] = i1; + } + } + + //--------------- 2. Align proteins from original alignment + double prevD0_MIN = D0_MIN;// stored for later use + int prevLnorm = Lnorm; + double prevd0 = d0; + TM_ali = standard_TMscore(r1, r2, xtm, ytm, xt, xa, ya, + xlen, ylen, invmap, L_ali, rmsd_ali, D0_MIN, Lnorm, d0, + d0_search, score_d8, t, u, mol_type); + D0_MIN = prevD0_MIN; + Lnorm = prevLnorm; + d0 = prevd0; + + TM = detailed_search_standard(r1, r2, xtm, ytm, xt, xa, ya, + xlen, ylen, invmap, t, u, 40, 8, local_d0_search, true, Lnorm, + score_d8, d0); + if (TM > TMmax) + { + TMmax = TM; + for (i = 0; iTMmax) + { + TMmax = TM; + for (i = 0; i=0) + { + flag=true; + break; + } + } + if(!flag) + { + cout << "There is no alignment between the two proteins!" << endl; + cout << "Program stop with no result!" << endl; + return 1; + } + + /* last TM-score pre-termination */ + if (TMcut>0) + { + double TMtmp=approx_TM(xlen, ylen, a_opt, + xa, ya, t0, u0, invmap0, mol_type); + + if (TMtmp<0.6*TMcut) + { + TM1=TM2=TM3=TM4=TM5=TMtmp; + clean_up_after_approx_TM(invmap0, invmap, score, path, val, + xtm, ytm, xt, r1, r2, xlen, minlen); + return 7; + } + } + + //********************************************************************// + // Detailed TMscore search engine --> prepare for final TMscore // + //********************************************************************// + //run detailed TMscore search engine for the best alignment, and + //extract the best rotation matrix (t, u) for the best alginment + simplify_step=1; + if (fast_opt) simplify_step=40; + score_sum_method=8; + TM = detailed_search_standard(r1, r2, xtm, ytm, xt, xa, ya, xlen, ylen, + invmap0, t, u, simplify_step, score_sum_method, local_d0_search, + false, Lnorm, score_d8, d0); + + //select pairs with dis=0)//aligned + { + n_ali++; + d=sqrt(dist(&xt[i][0], &ya[j][0])); + if (d <= score_d8 || (i_opt == 3)) + { + m1[k]=i; + m2[k]=j; + + xtm[k][0]=xa[i][0]; + xtm[k][1]=xa[i][1]; + xtm[k][2]=xa[i][2]; + + ytm[k][0]=ya[j][0]; + ytm[k][1]=ya[j][1]; + ytm[k][2]=ya[j][2]; + + r1[k][0] = xt[i][0]; + r1[k][1] = xt[i][1]; + r1[k][2] = xt[i][2]; + r2[k][0] = ya[j][0]; + r2[k][1] = ya[j][1]; + r2[k][2] = ya[j][2]; + + k++; + } + } + } + n_ali8=k; + + Kabsch(r1, r2, n_ali8, 0, &rmsd0, t, u);// rmsd0 is used for final output, only recalculate rmsd0, not t & u + rmsd0 = sqrt(rmsd0 / n_ali8); + + + //****************************************// + // Final TMscore // + // Please set parameters for output // + //****************************************// + double rmsd; + simplify_step=1; + score_sum_method=0; + double Lnorm_0=ylen; + + + //normalized by length of structure A + parameter_set4final(Lnorm_0, D0_MIN, Lnorm, d0, d0_search, mol_type); + d0A=d0; + d0_0=d0A; + local_d0_search = d0_search; + TM1 = TMscore8_search(r1, r2, xtm, ytm, xt, n_ali8, t0, u0, simplify_step, + score_sum_method, &rmsd, local_d0_search, Lnorm, score_d8, d0); + TM_0 = TM1; + + //normalized by length of structure B + parameter_set4final(xlen+0.0, D0_MIN, Lnorm, d0, d0_search, mol_type); + d0B=d0; + local_d0_search = d0_search; + TM2 = TMscore8_search(r1, r2, xtm, ytm, xt, n_ali8, t, u, simplify_step, + score_sum_method, &rmsd, local_d0_search, Lnorm, score_d8, d0); + + double Lnorm_d0; + if (a_opt>0) + { + //normalized by average length of structures A, B + Lnorm_0=(xlen+ylen)*0.5; + parameter_set4final(Lnorm_0, D0_MIN, Lnorm, d0, d0_search, mol_type); + d0a=d0; + d0_0=d0a; + local_d0_search = d0_search; + + TM3 = TMscore8_search(r1, r2, xtm, ytm, xt, n_ali8, t0, u0, + simplify_step, score_sum_method, &rmsd, local_d0_search, Lnorm, + score_d8, d0); + TM_0=TM3; + } + if (u_opt) + { + //normalized by user assigned length + parameter_set4final(Lnorm_ass, D0_MIN, Lnorm, + d0, d0_search, mol_type); + d0u=d0; + d0_0=d0u; + Lnorm_0=Lnorm_ass; + local_d0_search = d0_search; + TM4 = TMscore8_search(r1, r2, xtm, ytm, xt, n_ali8, t0, u0, + simplify_step, score_sum_method, &rmsd, local_d0_search, Lnorm, + score_d8, d0); + TM_0=TM4; + } + if (d_opt) + { + //scaled by user assigned d0 + parameter_set4scale(ylen, d0_scale, Lnorm, d0, d0_search); + d0_out=d0_scale; + d0_0=d0_scale; + //Lnorm_0=ylen; + Lnorm_d0=Lnorm_0; + local_d0_search = d0_search; + TM5 = TMscore8_search(r1, r2, xtm, ytm, xt, n_ali8, t0, u0, + simplify_step, score_sum_method, &rmsd, local_d0_search, Lnorm, + score_d8, d0); + TM_0=TM5; + } + + /* derive alignment from superposition */ + int ali_len=xlen+ylen; //maximum length of alignment + seqxA.assign(ali_len,'-'); + seqM.assign( ali_len,' '); + seqyA.assign(ali_len,'-'); + + //do_rotation(xa, xt, xlen, t, u); + do_rotation(xa, xt, xlen, t0, u0); + + int kk=0, i_old=0, j_old=0; + d=0; + for(int k=0; k sequence, const double Lnorm_ass, + const double d0_scale, const int i_opt, const int a_opt, + const bool u_opt, const bool d_opt, const bool fast_opt, + const int mol_type, const double TMcut=-1) +{ + char *seqx_cp, *seqy_cp; // for the protein sequence + char *secx_cp, *secy_cp; // for the secondary structure + double **xa_cp, **ya_cp; // coordinates + string seqxA_cp,seqyA_cp; // alignment + int i,r; + int cp_point=0; // position of circular permutation + int cp_aln_best=0; // amount of aligned residue in sliding window + int cp_aln_current;// amount of aligned residue in sliding window + + /* duplicate structure */ + NewArray(&xa_cp, xlen*2, 3); + seqx_cp = new char[xlen*2 + 1]; + secx_cp = new char[xlen*2 + 1]; + for (r=0;rcp_aln_best) + { + cp_aln_best=cp_aln_current; + cp_point=r; + } + } + seqM.clear(); + seqxA.clear(); + seqyA.clear(); + seqxA_cp.clear(); + seqyA_cp.clear(); + rmsd0=Liden=n_ali=n_ali8=0; + + /* fTM-align alignment */ + TMalign_main(xa, ya, seqx, seqy, secx, secy, + t0, u0, TM1, TM2, TM3, TM4, TM5, + d0_0, TM_0, d0A, d0B, d0u, d0a, d0_out, seqM, seqxA, seqyA, + rmsd0, L_ali, Liden, TM_ali, rmsd_ali, n_ali, n_ali8, + xlen, ylen, sequence, Lnorm_ass, d0_scale, + 0, false, false, false, true, mol_type, -1); + + /* do not use cricular permutation of number of aligned residues is not + * larger than sequence-order dependent alignment */ + if (n_ali8>cp_aln_best) cp_point=0; + + /* prepare structure for final alignment */ + seqM.clear(); + seqxA.clear(); + seqyA.clear(); + rmsd0=Liden=n_ali=n_ali8=0; + if (cp_point!=0) + { + for (r=0;r0) + { + r=0; + for (i=0;i=(xlen-cp_point)) + { + i++; + break; + } + } + seqxA=seqxA_cp.substr(0,i)+'*'+seqxA_cp.substr(i); + seqM =seqM.substr(0,i) +' '+seqM.substr(i); + seqyA=seqyA_cp.substr(0,i)+'-'+seqyA_cp.substr(i); + } + else + { + seqxA=seqxA_cp; + seqyA=seqyA_cp; + } + + /* clean up */ + delete[]seqx_cp; + delete[]secx_cp; + DeleteArray(&xa_cp,xlen*2); + seqxA_cp.clear(); + seqyA_cp.clear(); + return cp_point; +} + +int main(int argc, char *argv[]) +{ + if (argc < 2) print_help(); + + + clock_t t1, t2; + t1 = clock(); + + /**********************/ + /* get argument */ + /**********************/ + string xname = ""; + string yname = ""; + string fname_super = ""; // file name for superposed structure + string fname_lign = ""; // file name for user alignment + string fname_matrix= ""; // file name for output matrix + vector sequence; // get value from alignment file + double Lnorm_ass, d0_scale; + + bool h_opt = false; // print full help message + bool v_opt = false; // print version + bool m_opt = false; // flag for -m, output rotation matrix + int i_opt = 0; // 1 for -i, 3 for -I + bool o_opt = false; // flag for -o, output superposed structure + int a_opt = 0; // flag for -a, do not normalized by average length + bool u_opt = false; // flag for -u, normalized by user specified length + bool d_opt = false; // flag for -d, user specified d0 + + double TMcut =-1; + int infmt1_opt=-1; // PDB or PDBx/mmCIF format for chain_1 + int infmt2_opt=-1; // PDB or PDBx/mmCIF format for chain_2 + int ter_opt =3; // TER, END, or different chainID + int split_opt =0; // do not split chain + int outfmt_opt=0; // set -outfmt to full output + bool fast_opt =false; // flags for -fast, fTM-align algorithm + int cp_opt =0; // do not check circular permutation + int mirror_opt=0; // do not align mirror + int het_opt=0; // do not read HETATM residues + string atom_opt ="auto";// use C alpha atom for protein and C3' for RNA + string mol_opt ="auto";// auto-detect the molecule type as protein/RNA + string suffix_opt=""; // set -suffix to empty + string dir_opt =""; // set -dir to empty + string dir1_opt =""; // set -dir1 to empty + string dir2_opt =""; // set -dir2 to empty + int byresi_opt=0; // set -byresi to 0 + vector chain1_list; // only when -dir1 is set + vector chain2_list; // only when -dir2 is set + + for(int i = 1; i < argc; i++) + { + if ( !strcmp(argv[i],"-o") && i < (argc-1) ) + { + fname_super = argv[i + 1]; o_opt = true; i++; + } + else if ( (!strcmp(argv[i],"-u") || + !strcmp(argv[i],"-L")) && i < (argc-1) ) + { + Lnorm_ass = atof(argv[i + 1]); u_opt = true; i++; + } + else if ( !strcmp(argv[i],"-a") && i < (argc-1) ) + { + if (!strcmp(argv[i + 1], "T")) a_opt=true; + else if (!strcmp(argv[i + 1], "F")) a_opt=false; + else + { + a_opt=atoi(argv[i + 1]); + if (a_opt!=-2 && a_opt!=-1 && a_opt!=1) + PrintErrorAndQuit("-a must be -2, -1, 1, T or F"); + } + i++; + } + else if ( !strcmp(argv[i],"-d") && i < (argc-1) ) + { + d0_scale = atof(argv[i + 1]); d_opt = true; i++; + } + else if ( !strcmp(argv[i],"-v") ) + { + v_opt = true; + } + else if ( !strcmp(argv[i],"-h") ) + { + h_opt = true; + } + else if ( !strcmp(argv[i],"-i") && i < (argc-1) ) + { + if (i_opt==3) + PrintErrorAndQuit("ERROR! -i and -I cannot be used together"); + fname_lign = argv[i + 1]; i_opt = 1; i++; + } + else if (!strcmp(argv[i], "-I") && i < (argc-1) ) + { + if (i_opt==1) + PrintErrorAndQuit("ERROR! -I and -i cannot be used together"); + fname_lign = argv[i + 1]; i_opt = 3; i++; + } + else if (!strcmp(argv[i], "-m") && i < (argc-1) ) + { + fname_matrix = argv[i + 1]; m_opt = true; i++; + }// get filename for rotation matrix + else if (!strcmp(argv[i], "-fast")) + { + fast_opt = true; + } + else if ( !strcmp(argv[i],"-infmt1") && i < (argc-1) ) + { + infmt1_opt=atoi(argv[i + 1]); i++; + } + else if ( !strcmp(argv[i],"-infmt2") && i < (argc-1) ) + { + infmt2_opt=atoi(argv[i + 1]); i++; + } + else if ( !strcmp(argv[i],"-ter") && i < (argc-1) ) + { + ter_opt=atoi(argv[i + 1]); i++; + } + else if ( !strcmp(argv[i],"-split") && i < (argc-1) ) + { + split_opt=atoi(argv[i + 1]); i++; + } + else if ( !strcmp(argv[i],"-atom") && i < (argc-1) ) + { + atom_opt=argv[i + 1]; i++; + } + else if ( !strcmp(argv[i],"-mol") && i < (argc-1) ) + { + mol_opt=argv[i + 1]; i++; + } + else if ( !strcmp(argv[i],"-dir") && i < (argc-1) ) + { + dir_opt=argv[i + 1]; i++; + } + else if ( !strcmp(argv[i],"-dir1") && i < (argc-1) ) + { + dir1_opt=argv[i + 1]; i++; + } + else if ( !strcmp(argv[i],"-dir2") && i < (argc-1) ) + { + dir2_opt=argv[i + 1]; i++; + } + else if ( !strcmp(argv[i],"-suffix") && i < (argc-1) ) + { + suffix_opt=argv[i + 1]; i++; + } + else if ( !strcmp(argv[i],"-outfmt") && i < (argc-1) ) + { + outfmt_opt=atoi(argv[i + 1]); i++; + } + else if ( !strcmp(argv[i],"-TMcut") && i < (argc-1) ) + { + TMcut=atof(argv[i + 1]); i++; + } + else if ( !strcmp(argv[i],"-byresi") && i < (argc-1) ) + { + byresi_opt=atoi(argv[i + 1]); i++; + } + else if ( !strcmp(argv[i],"-cp") ) + { + cp_opt=1; + } + else if ( !strcmp(argv[i],"-mirror") && i < (argc-1) ) + { + mirror_opt=atoi(argv[i + 1]); i++; + } + else if ( !strcmp(argv[i],"-het") && i < (argc-1) ) + { + het_opt=atoi(argv[i + 1]); i++; + } + else if (xname.size() == 0) xname=argv[i]; + else if (yname.size() == 0) yname=argv[i]; + else PrintErrorAndQuit(string("ERROR! Undefined option ")+argv[i]); + } + + if(xname.size()==0 || (yname.size()==0 && dir_opt.size()==0) || + (yname.size() && dir_opt.size())) + { + if (h_opt) print_help(h_opt); + if (v_opt) + { + print_version(); + exit(EXIT_FAILURE); + } + if (xname.size()==0) + PrintErrorAndQuit("Please provide input structures"); + else if (yname.size()==0 && dir_opt.size()==0) + PrintErrorAndQuit("Please provide structure B"); + else if (yname.size() && dir_opt.size()) + PrintErrorAndQuit("Please provide only one file name if -dir is set"); + } + + if (suffix_opt.size() && dir_opt.size()+dir1_opt.size()+dir2_opt.size()==0) + PrintErrorAndQuit("-suffix is only valid if -dir, -dir1 or -dir2 is set"); + if ((dir_opt.size() || dir1_opt.size() || dir2_opt.size())) + { + if (m_opt || o_opt) + PrintErrorAndQuit("-m or -o cannot be set with -dir, -dir1 or -dir2"); + else if (dir_opt.size() && (dir1_opt.size() || dir2_opt.size())) + PrintErrorAndQuit("-dir cannot be set with -dir1 or -dir2"); + } + if (atom_opt.size()!=4) + PrintErrorAndQuit("ERROR! atom name must have 4 characters, including space."); + if (mol_opt!="auto" && mol_opt!="protein" && mol_opt!="RNA") + PrintErrorAndQuit("ERROR! molecule type must be either RNA or protein."); + else if (mol_opt=="protein" && atom_opt=="auto") + atom_opt=" CA "; + else if (mol_opt=="RNA" && atom_opt=="auto") + atom_opt=" C3'"; + + if (u_opt && Lnorm_ass<=0) + PrintErrorAndQuit("Wrong value for option -u! It should be >0"); + if (d_opt && d0_scale<=0) + PrintErrorAndQuit("Wrong value for option -d! It should be >0"); + if (outfmt_opt>=2 && (a_opt || u_opt || d_opt)) + PrintErrorAndQuit("-outfmt 2 cannot be used with -a, -u, -L, -d"); + if (byresi_opt!=0) + { + if (i_opt) + PrintErrorAndQuit("-byresi >=1 cannot be used with -i or -I"); + if (byresi_opt<0 || byresi_opt>3) + PrintErrorAndQuit("-byresi can only be 0, 1, 2 or 3"); + if (byresi_opt>=2 && ter_opt>=2) + PrintErrorAndQuit("-byresi >=2 should be used with -ter <=1"); + } + if (split_opt==1 && ter_opt!=0) + PrintErrorAndQuit("-split 1 should be used with -ter 0"); + else if (split_opt==2 && ter_opt!=0 && ter_opt!=1) + PrintErrorAndQuit("-split 2 should be used with -ter 0 or 1"); + if (split_opt<0 || split_opt>2) + PrintErrorAndQuit("-split can only be 0, 1 or 2"); + if (cp_opt!=0 && cp_opt!=1) + PrintErrorAndQuit("-cp can only be 0 or 1"); + if (cp_opt && i_opt) + PrintErrorAndQuit("-cp cannot be used with -i or -I"); + + /* read initial alignment file from 'align.txt' */ + if (i_opt) read_user_alignment(sequence, fname_lign, i_opt); + + if (byresi_opt) i_opt=3; + + if (m_opt && fname_matrix == "") // Output rotation matrix: matrix.txt + PrintErrorAndQuit("ERROR! Please provide a file name for option -m!"); + + /* parse file list */ + if (dir1_opt.size()+dir_opt.size()==0) chain1_list.push_back(xname); + else file2chainlist(chain1_list, xname, dir_opt+dir1_opt, suffix_opt); + + if (dir_opt.size()) + for (int i=0;i >PDB_lines1; // text of chain1 + vector >PDB_lines2; // text of chain2 + vector mol_vec1; // molecule type of chain1, RNA if >0 + vector mol_vec2; // molecule type of chain2, RNA if >0 + vector chainID_list1; // list of chainID1 + vector chainID_list2; // list of chainID2 + int i,j; // file index + int chain_i,chain_j; // chain index + int r; // residue index + int xlen, ylen; // chain length + int xchainnum,ychainnum;// number of chains in a PDB file + char *seqx, *seqy; // for the protein sequence + char *secx, *secy; // for the secondary structure + double **xa, **ya; // for input vectors xa[0...xlen-1][0..2] and + // ya[0...ylen-1][0..2], in general, + // ya is regarded as native structure + // --> superpose xa onto ya + vector resi_vec1; // residue index for chain1 + vector resi_vec2; // residue index for chain2 + + /* loop over file names */ + for (i=0;i0)*(i+1);j1) + { + yname.clear(); + for (chain_j=0;chain_j