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)
