'''
Created on May 3, 2010
@author: Wolfgang Lechner
'''
import pygromacstps.tps as gtps
import sys
if __name__ == '__main__':
if len(sys.argv) == 1:
print 'excepted parameters are "initial" and "tps"'
else:
if sys.argv[1] == 'initial':
sim = gtps.gromacstps(
"/Users/wolf/work/projects/membranes/data/run/dopcvalTPS",
"initial")
sim.preperationFromStart()
sim.reverseBackwardGroFile()
for i in range(10):
sim.shootingGroFile()
sim.shootingQueue()
sim.finalizeShooting("%07d" % i)
elif sys.argv[1] == 'tps':
sim = gtps.gromacstps(
"/Users/wolf/work/projects/membranes/data/run/dopcvalTPS",
"tps")
sim.preperationTPS()
sim.lastAcceptedToGro("start")
sim.pickConfigurationLastAccepted("start")
kernel = 0
for arg in sys.argv[1:]:
argument = arg.split("=")
if argument[0] == "basedir":
basedir = argument[1]
elif argument[0] == "mode":
mode = argument[1]
elif argument[0] == "dirnumber":
dirnumber = int(float(argument[1]))
elif argument[0] == "kernel":
kernel = int(float(argument[1]))
else:
print "argument should be one of those: basedir,mode, startwith,rstartwith,runs"
if basedir != "":
if mode == 'initial':
sim = gtps.gromacstps(basedir, "initial", kernel)
successfull = [False for x in sim.kernels.kernelPaths]
k = 0
while (True):
sim.preperationFromStart()
sim.shootingInitialGroFiles()
sim.shootingQueue()
sim.checkAllTpsPathsAccepted()
sim.finalizeInitial()
sim.outputAllFullTrajectories("0000000")
for i in range(len(sim.kernels.kernelPaths)):
if sim.paths[i].tpsaccepted:
successfull[i] = True
print k, successfull
if any(successfull):
break
kernel = 0
for arg in sys.argv[1:]:
argument = arg.split("=")
if argument[0] == "basedir":
basedir = argument[1]
elif argument[0] == "mode":
mode = argument[1]
elif argument[0] == "dirnumber":
dirnumber = int(float(argument[1]))
elif argument[0] == "kernel":
kernel = int(float(argument[1]))
else:
print "argument should be one of those: basedir,mode, startwith,rstartwith,runs"
if basedir!="":
if mode == 'initial':
sim = gtps.gromacstps(basedir,"initial",kernel)
successfull = [False for x in sim.kernels.kernelPaths]
k = 0
while(True):
sim.preperationFromStart()
sim.shootingInitialGroFiles()
sim.shootingQueue()
sim.checkAllTpsPathsAccepted()
sim.finalizeInitial()
sim.outputAllFullTrajectories("0000000")
for i in range(len(sim.kernels.kernelPaths)):
if sim.paths[i].tpsaccepted:
successfull[i] = True
print k, successfull
if any(successfull):
break
'''
Created on May 3, 2010
@author: Wolfgang Lechner
'''
import pygromacstps.tps as gtps
import sys
if __name__ == '__main__':
if len(sys.argv) == 1:
print 'excepted parameters are "initial" and "tps"'
else:
if sys.argv[1] == 'initial':
sim = gtps.gromacstps("/Users/wolf/work/projects/membranes/data/run/dopcvalTPS","initial")
sim.preperationFromStart()
sim.reverseBackwardGroFile()
for i in range(10):
sim.shootingGroFile()
sim.shootingQueue()
sim.finalizeShooting("%07d" % i)
elif sys.argv[1] == 'tps':
sim = gtps.gromacstps("/Users/wolf/work/projects/membranes/data/run/dopcvalTPS","tps")
sim.preperationTPS()
sim.lastAcceptedToGro("start")
sim.pickConfigurationLastAccepted("start")
sim.shootingQueue()
dirnumber = "%07d" % 0
sim.finalizeShooting(dirnumber)
sim.finalizeCopyLastAccepted(dirnumber)