diff spring_model.py @ 39:172398348efd draft

"planemo upload commit 26b4018c88041ee0ca7c2976e0a012015173d7b6-dirty"

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/spring_model.py	Fri Jan 22 15:50:27 2021 +0000
@@ -0,0 +1,20 @@
+#! /usr/bin/env python3
+import argparse
+from spring_package.Modeller import createModel
+
+
+if __name__ == "__main__":
+    parser = argparse.ArgumentParser(description='Create a 3D model from HH-search results.')
+    parser.add_argument('-a', '--a_hhr', help='First HHR target file result', required=True)
+    parser.add_argument('-b', '--b_hhr', help='Second HHR target file result', required=True)
+    parser.add_argument('-i', '--index', help='PDB Database Index file (ffindex)', required=True)
+    parser.add_argument('-d', '--database', help='PDB Database files (ffdata)', required=True)
+    parser.add_argument('-c', '--cross', help='PDB Cross Reference', required=True)
+    parser.add_argument('-o', '--output', help='Output model file', required=True)
+    parser.add_argument('-we', '--wenergy', help='Weight Energy term', type=float, default=-0.01, required=False)
+    parser.add_argument('-ms', '--minscore', help='Minimum min-Z score threshold', type=float, default=10.0, required=False)
+    parser.add_argument('-mt', '--maxtries', help='Maximum number of templates', type=int, default=20, required=False)
+    parser.add_argument('-mc', '--maxclashes', help='Maximum fraction of clashes', type=float, default=0.1, required=False)
+    parser.add_argument('-sr', '--showtemplate', help='Add reference template to model structure', required=False, default="true")
+    args = parser.parse_args()
+    createModel(args)