def __init__(self,number,basedir,mode,forward,forwardpart,interface = -1):
self.number = number
self.interface = interface
self.options = options.gromacstpsoptions(basedir,mode)
#self.crossingHisto = crossinghistogram.crossinghisto(1000, -2.0, 2.0,forward)
self.tisaccepted = False
self.tpsaccepted = False
self.fullTrajectory = []
self.fullTrajectoryblength = 0
self.fullTrajectoryflength = 0
self.lastAcceptedFullTrajectory = []
self.lastAcceptedFullTrajectoryblength = 0
self.lastAcceptedFullTrajectoryflength = 0
self.lastAcceptedDirString = 0
# shooting time is the shooting position in the last accepted trajectory
self.shootingTime = 0
self.options.readOptions(os.path.join(basedir,"options","runoptions.txt"), self.options.mdpoptions)
self.options.readOptions(os.path.join(basedir,"options","runoptions.txt"), self.options.runoptions)
self.forward = forward
self.forwardpart = forwardpart
self.finishedState = -1
self.srcatchbase = os.path.join(self.options.paths["scratchpath"],"GTIS")
if self.forward:
self.nfsbaseworkdir = os.path.join(self.options.paths["initialpath"],"f%02d" % (number,))
self.nfsladir = os.path.join(self.options.paths["initialpath"],"la/f%02d" % (number,))
self.nfsalldir = os.path.join(self.options.paths["initialpath"],"all/f%02d" % (number,))
self.baseworkdir = os.path.join(self.options.paths["scratchpath"],"GTIS/f%02d" % (number,))
self.ladir = os.path.join(self.options.paths["scratchpath"],"GTIS/la/f%02d" % (number,))
self.alldir = os.path.join(self.options.paths["scratchpath"],"GTIS/all/f%02d" % (number,))
else:
self.nfsbaseworkdir = os.path.join(self.options.paths["initialpath"],"b%02d" % (number,))
self.nfsladir = os.path.join(self.options.paths["initialpath"],"la/b%02d" % (number,))
self.nfsalldir = os.path.join(self.options.paths["initialpath"],"all/b%02d" % (number,))
self.baseworkdir = os.path.join(self.options.paths["scratchpath"],"GTIS/b%02d" % (number,))
self.ladir = os.path.join(self.options.paths["scratchpath"],"GTIS/la/b%02d" % (number,))
self.alldir = os.path.join(self.options.paths["scratchpath"],"GTIS/all/b%02d" % (number,))
if self.forwardpart:
self.workdir = os.path.join(self.baseworkdir,"forward")
else:
self.workdir = os.path.join(self.baseworkdir,"backward")
self.latemp = os.path.join(self.workdir,"latemp")
def __init__(self,number,basedir,mode,forward,forwardpart,interface = -1,state=0):
self.number = number
self.interface = interface
self.options = options.gromacstpsoptions(basedir,mode)
#self.crossingHisto = crossinghistogram.crossinghisto(1000, -1.5, 1.5,forward)
self.tisaccepted = False
self.fullTrajectory = []
self.fullTrajectoryblength = 0
self.fullTrajectoryflength = 0
self.lastAcceptedFullTrajectory = []
self.lastAcceptedFullTrajectoryblength = 0
self.lastAcceptedFullTrajectoryflength = 0
# shooting time is the shooting position in the last accepted trajectory
self.shootingTime = 0
self.options.readOptions(os.path.join(basedir,"options","runoptions.txt"), self.options.mdpoptions)
self.options.readOptions(os.path.join(basedir,"options","runoptions.txt"), self.options.runoptions)
self.forward = forward
self.forwardpart = forwardpart
self.finishedState = -1
self.state = state
self.status = 0
if state == 0:
namepart = "stateA"
else:
namepart = "stateB"
self.srcatchbase = os.path.join(self.options.paths["scratchpath"],"GTIS")
if self.forward:
self.nfsbaseworkdir = os.path.join(self.options.paths["initialpath"],namepart)
self.nfsladir = os.path.join(self.options.paths["initialpath"],"la/"+namepart)
self.nfsalldir = os.path.join(self.options.paths["initialpath"],"all/"+namepart)
self.baseworkdir = os.path.join(self.options.paths["scratchpath"],"GTIS/"+namepart)
self.ladir = os.path.join(self.options.paths["scratchpath"],"GTIS/la/"+namepart)
self.alldir = os.path.join(self.options.paths["scratchpath"],"GTIS/all/"+namepart)
else:
print "Stable State is always forward"
if self.forwardpart:
self.workdir = os.path.join(self.baseworkdir,"forward")
else:
print "Stable State simulation has only forward part"
self.nfsconfigstore = os.path.join(self.nfsladir,"startconfs")
self.latemp = os.path.join(self.workdir,"latemp")