sys.path.append('/Users/jd/workspace35/cing/python') #sys.path.append( '/Users/jd/workspace35/cing/python' ) if 1: from xplorcing.Utils import getRandomSeed # relative url for package since whole CING can't live together with xplor nih yet. print "sys.argv: %s" % str(sys.argv) xplor.parseArguments() argvlist = sys.argv[:] if len(argvlist) < 3: argvlist.append(os.getcwd()) # input dir. if len(argvlist) < 4: argvlist.append(os.getcwd()) # output dir relative to this script if len(argvlist) < 5: argvlist.append(1) # numberOfStructures if len(argvlist) < 6: argvlist.append(getRandomSeed()) # seed project_name, inputDir, outputDir, numberOfStructures, seed = argvlist[1:] # Not needed to have input/output directories this explicit if it's all local. extFilename = "%s/%s_extended_%s.pdb" % (outputDir, project_name, seed) noeFilename = "%s/%s_noe.tbl" % (inputDir, project_name) dihFilename = "%s/%s_dih.tbl" % (inputDir, project_name) pdbTemplate = "%s/anneal_STRUCTURE.pdb" % ( outputDir) # don't use script as it will contain a path element. seqFilename = "%s/%s.seq" % (inputDir, project_name) psfFilename = "%s/%s.psf" % (inputDir, project_name) pdbFilename = "%s/%s.pdb" % (inputDir, project_name) cool_steps = 1500 # DEFAULT 15,000 slow annealing TODO: SET BAcK print "Input" + project_name print "Project: " + project_name
def test_getRandomSeed(self): 'Simply run the getter.' self.assertTrue( getRandomSeed()>1 )
#sys.path.append( '/Users/jd/workspace35/cing/python' ) if 1: from xplorcing.Utils import getRandomSeed # relative url for package since whole CING can't live together with xplor nih yet. print "sys.argv: %s" % str(sys.argv) xplor.parseArguments() argvlist = sys.argv[:] if len(argvlist) < 3: argvlist.append(os.getcwd()) # input dir. if len(argvlist) < 4: argvlist.append(os.getcwd()) # output dir relative to this script if len(argvlist) < 5: argvlist.append(1) # numberOfStructures if len(argvlist) < 6: argvlist.append(getRandomSeed()) # seed project_name, inputDir, outputDir, numberOfStructures, seed = argvlist[1:] # Not needed to have input/output directories this explicit if it's all local. extFilename = "%s/%s_extended_%s.pdb" % ( outputDir, project_name, seed ) noeFilename = "%s/%s_noe.tbl" % ( inputDir, project_name ) dihFilename = "%s/%s_dih.tbl" % ( inputDir, project_name ) pdbTemplate = "%s/anneal_STRUCTURE.pdb" % ( outputDir ) # don't use script as it will contain a path element. seqFilename = "%s/%s.seq" % ( inputDir, project_name ) psfFilename = "%s/%s.psf" % ( inputDir, project_name ) pdbFilename = "%s/%s.pdb" % ( inputDir, project_name ) cool_steps = 1500 # DEFAULT 15,000 slow annealing TODO: SET BAcK print "Input" + project_name print "Project: " + project_name print "numberOfStructures: " + str(numberOfStructures)