# HG changeset patch
# User chemteam
# Date 1582879690 18000
# Node ID c6afbb28f54723031717c72326657ab12f8498a1
# Parent 0d640d752e8acf92fcb5330be3a51571d88058f5
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
diff -r 0d640d752e8a -r c6afbb28f547 macros.xml
--- a/macros.xml Wed Feb 12 06:28:47 2020 -0500
+++ b/macros.xml Fri Feb 28 03:48:10 2020 -0500
@@ -17,4 +17,7 @@
+
+ 10.1021/ct300418h
+
diff -r 0d640d752e8a -r c6afbb28f547 template_mmpbsa_mmgbsa.j2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/template_mmpbsa_mmgbsa.j2 Fri Feb 28 03:48:10 2020 -0500
@@ -0,0 +1,22 @@
+# Template for mmpbsa in Galaxy
+#
+&general
+startframe={{ allparams.startframe }}, endframe={{ allparams.endframe }}, interval={{ allparams.interval }},
+verbose={{ allparams.verbose }}, keep_files={{ allparams.keep_files | int }}, strip_mask={{ allparams.strip_mask }}, use_sander={{ allparams.use_sander | int }}, entropy={{ allparams.entropy | int }}
+/
+{% if calcdetails.gbcalc.calctype == 'yes' %}
+&gb
+igb={{ calcdetails.gbcalc.igb }}, saltcon={{ calcdetails.gbcalc.saltcon }}
+/
+{% endif %}
+{% if calcdetails.pbcalc.calctype == 'yes' %}
+&pb
+istrng={{ calcdetails.pbcalc.istrng }}, fillratio={{ calcdetails.pbcalc.fillratio }}, inp={{ calcdetails.pbcalc.inp }},radiopt={{ calcdetails.pbcalc.radiopt }}
+/
+{% endif %}
+{% if calcdetails.decomposition.decomposition == 'yes' %}
+&decomp
+csv_format={{ calcdetails.decomposition.csv_format | int }}, dec_verbose={{ calcdetails.decomposition.dec_verbose }}, idecomp={{ calcdetails.decomposition.idecomp }},
+/
+{% endif %}
+
diff -r 0d640d752e8a -r c6afbb28f547 test-data/1err_desolvated_mini.nc
Binary file test-data/1err_desolvated_mini.nc has changed
diff -r 0d640d752e8a -r c6afbb28f547 test-data/complex.prmtop
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/complex.prmtop Fri Feb 28 03:48:10 2020 -0500
@@ -0,0 +1,19476 @@
+%VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:22:47
+%FLAG TITLE
+%FORMAT(20a4)
+
+%FLAG POINTERS
+%FORMAT(10I8)
+ 3941 15 1991 1991 4536 2694 8432 6711 0 0
+ 21774 241 1991 2694 6711 59 119 51 42 0
+ 0 0 0 0 0 0 0 0 61 0
+ 0
+%FLAG ATOM_NAME
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+%FLAG NONBONDED_PARM_INDEX
+%FORMAT(10I8)
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+ 37 38 39 40 41 42 43 44 45 54
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+%FLAG RESIDUE_LABEL
+%FORMAT(20a4)
+ALA LEU SER LEU THR ALA ASP GLN MET VAL SER ALA LEU LEU ASP ALA GLU PRO PRO ILE
+LEU TYR SER GLU TYR ASP PRO THR ARG PRO PHE SER GLU ALA SER MET MET GLY LEU LEU
+THR ASN LEU ALA ASP ARG GLU LEU VAL HIE MET ILE ASN TRP ALA LYS ARG VAL PRO GLY
+PHE VAL ASP LEU THR LEU HIE ASP GLN VAL HIE LEU LEU GLU CYS ALA TRP LEU GLU ILE
+LEU MET ILE GLY LEU VAL TRP ARG SER MET GLU HIE PRO GLY LYS LEU LEU PHE ALA PRO
+ASN LEU LEU LEU ASP ARG ASN GLN GLY LYS CYS VAL GLU GLY MET VAL GLU ILE PHE ASP
+MET LEU LEU ALA THR SER SER ARG PHE ARG MET MET ASN LEU GLN GLY GLU GLU PHE VAL
+CYS LEU LYS SER ILE ILE LEU LEU ASN SER GLY VAL TYR THR PHE LEU SER SER THR LEU
+LYS SER LEU GLU GLU LYS ASP HIE ILE HIE ARG VAL LEU ASP LYS ILE THR ASP THR LEU
+ILE HIE LEU MET ALA LYS ALA GLY LEU THR LEU GLN GLN GLN HIE GLN ARG LEU ALA GLN
+LEU LEU LEU ILE LEU SER HIE ILE ARG HIE MET SER ASN LYS GLY MET GLU HIE LEU TYR
+SER MET LYS CYS LYS ASN VAL VAL PRO TYR ASP LEU LEU LEU GLU MET LEU ASP ALA HIE
+RAL
+%FLAG RESIDUE_POINTER
+%FORMAT(10I8)
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+%FLAG BOND_FORCE_CONSTANT
+%FORMAT(5E16.8)
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+%FLAG BOND_EQUIL_VALUE
+%FORMAT(5E16.8)
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+%FORMAT(5E16.8)
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+%FLAG ANGLE_EQUIL_VALUE
+%FORMAT(5E16.8)
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diff -r 0d640d752e8a -r c6afbb28f547 test-data/ligand.prmtop
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligand.prmtop Fri Feb 28 03:48:10 2020 -0500
@@ -0,0 +1,454 @@
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+%FORMAT(10I8)
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+%FORMAT(10I8)
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+
+%FLAG HBOND_BCOEF
+%FORMAT(5E16.8)
+
+%FLAG HBCUT
+%FORMAT(5E16.8)
+
+%FLAG AMBER_ATOM_TYPE
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+%FLAG TREE_CHAIN_CLASSIFICATION
+%FORMAT(20a4)
+M E M M M E E B E S E M M S B S E S S E
+B E B E S M M E M B S E E M E M E M M M
+E E M E E M 3 E E 3 E E 3 E E B E E M E
+E
+%FLAG JOIN_ARRAY
+%FORMAT(10I8)
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+%FLAG RADIUS_SET
+%FORMAT(1a80)
+H(N)-modified Bondi radii (mbondi2)
+%FLAG RADII
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+%FORMAT(5E16.8)
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diff -r 0d640d752e8a -r c6afbb28f547 test-data/receptor.prmtop
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/receptor.prmtop Fri Feb 28 03:48:10 2020 -0500
@@ -0,0 +1,19148 @@
+%VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:29:33
+%FLAG TITLE
+%FORMAT(20a4)
+
+%FLAG POINTERS
+%FORMAT(10I8)
+ 3880 14 1964 1953 4477 2641 8324 6620 0 0
+ 21445 240 1953 2641 6620 41 89 42 28 0
+ 0 0 0 0 0 0 0 0 24 0
+ 0
+%FLAG ATOM_NAME
+%FORMAT(20a4)
+N H1 H2 H3 CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG
+HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG
+C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C
+O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB
+HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2
+HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB CG1 HG11HG12
+HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 OG HG C O N H
+CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12
+HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13
+CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H
+CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1
+OE2 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N CD HD2
+HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB CG2 HG21HG22
+HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG CD1
+HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1
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+O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA
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+HA C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA
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+C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C
+O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB
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+HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB1 HB2 HB3 C O N H
+CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3
+CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2
+HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11
+HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21
+HG22HG23C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2 HD2 C
+O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H
+CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA
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+HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2
+HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3
+NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB CG1 HG11HG12
+HG13CG2 HG21HG22HG23C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C
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+CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21
+HG22HG23C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA
+CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB
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+HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2
+HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB
+CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG ND1 CE1
+HE1 NE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13
+CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2
+HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O
+N H CA HA CB HB2 HB3 SG HG C O N H CA HA CB HB1 HB2 HB3 C
+O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3
+CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21
+HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N
+H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H
+CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB
+CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA2 HA3 C O
+N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N
+H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB
+HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N
+H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21
+HH22C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2
+HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG HG2
+HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2
+HD2 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA
+HA2 HA3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3
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+HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21
+HD22HD23C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2
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