Пример #1
0
'''
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")
Пример #2
0
 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
Пример #3
0
 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
Пример #4
0
'''
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)