print "Not a valid response; try again\n" print "ENTER FILENAME?\n" filename = raw_input("") while not (os.path.isfile(filename + ".cms") or os.path.isfile(filename + ".gro") or os.path.isfile(filename + ".top")): print "File doesn't exist, try again\n" filename = raw_input("") filename_out = filename + "_OUT" #READING IN DESMOND--WRITING OUT IN DESMOND if num == 1: print "\nReading in Desmond structure %s" % (filename) import ctools.DesmondExt.DesmondParser as DesmondParser DesmondParser = DesmondParser() DesmondParser.readFile(filename + ".cms") print "\nWriting out Desmond structure %s" % (filename_out) DesmondParser.writeFile(filename_out + ".cms") elif num == 2: print "\nReading in Desmond structure %s" % (filename) import ctools.DesmondExt.DesmondParser as DesmondParser DesmondParser = DesmondParser() DesmondParser.readFile(filename + ".cms") elif num == 3: from ctools.GromacsExt.GromacsTopologyParser import GromacsTopologyParser print 'Reading in Gromacs topology "%s"...' % (filename) if not GromacsTopologyParser._GroTopParser: GromacsTopologyParser._GroTopParser = GromacsTopologyParser() GromacsTopologyParser._GroTopParser.parseTopology(filename + '.top') import ctools.GromacsExt.GromacsStructureParser as GromacsStructureParser
import sys import os.path from ctools.System import System System._sys = System("Redone Sample") print "System initialized\n" print "ENTER FILENAME?\n" filename = raw_input("") while not (os.path.isfile(filename+".gro") or os.path.isFile(filename+".top")): print "File doesn't exist, try again\n" filename = raw_input("") filename_out = filename + "_OUT" from ctools.GromacsExt.GromacsTopologyParser import GromacsTopologyParser print 'Reading in Gromacs topology "%s"...' %(filename) if not GromacsTopologyParser._GroTopParser: GromacsTopologyParser._GroTopParser = GromacsTopologyParser() GromacsTopologyParser._GroTopParser.parseTopology(filename + '.top') import ctools.GromacsExt.GromacsStructureParser as GromacsStructureParser print 'Reading in Gromacs structure "%s"...' %(filename) GromacsStructureParser.readStructure(filename + '.gro') print "Writing out Desmond structure %s"%(filename_out) import ctools.DesmondExt.DesmondParser as DesmondParser DesmondParser = DesmondParser() DesmondParser.writeFile(filename_out)