Trisurf Monte Carlo simulator
Samo Penic
2016-07-07 56016c6fbb33395c5a06a0cd3f144934782ef5a2
python/trisurf/trisurf.py
@@ -1,10 +1,8 @@
#!/usr/bin/python3
import configobj
import xml.etree.ElementTree as ET
import base64
import zlib
import io
import sys,io
import os
from itertools import islice
import mmap
@@ -84,6 +82,9 @@
      '''
      try:
         self.config=configobj.ConfigObj(tape)
         with open (tape, "r") as myfile:
            self.rawText=myfile.read() #read the file
      except:
         print("Error reading or parsing tape file!\n")
         exit(1)
@@ -91,6 +92,7 @@
   def setTape(self, string):
      '''Method setTape(string) parses the string in memory that hold the tape contents.'''
      self.config=configobj.ConfigObj(io.StringIO(string))
      self.rawText=string
      return
   def getValue(self,key):
@@ -210,8 +212,40 @@
         lines=0
         f.close()
      return lines
   def tail(self,filename,n=2):
      with open(filename,'r') as myfile:
         lines=myfile.readlines()
      return [lines[len(lines)-2].replace('\n',''),lines[len(lines)-1].replace('\n','')]
   def read(self):
      try:
         lines=self.tail(self.fullname)
      except:
         return(False)
      if len(lines)<2:
         return(False)
      #print (line)
      fields=shlex.split(lines[0])
      epoch1=fields[0]
      n1=fields[1]
      fields=shlex.split(lines[1])
      epoch2=fields[0]
      n2=fields[1]
      try:
         self.dT=int(epoch2)-int(epoch1)
         self.last=n2
         #print(epoch1)
         #print(epoch2)
         #print(self.dT)
         #print(self.last)
         self.startDate=os.path.getmtime(os.path.join(self.path,'.lock'))
      except:
         return(False)
      return(True)
   def read_old(self):
      '''
      Method read() reads the statistics if it exists. It sets local variable dT storing the time differential between two intervals of simulation (outer loops). It also stores last simulation loop and the start of the run.
      '''
@@ -316,7 +350,7 @@
      return int(status)
   def isCompleted(self):
      if (int(self.tape.getValue("iterations"))==self.getLastIteration()+1):
      if int(self.tape.getValue("iterations"))+int(self.tape.getValue("inititer"))==self.getLastIteration()+1:
         return True
      else:
         return False
@@ -364,8 +398,8 @@
            else:
               try:
                  with open (os.path.join(self.Dir.fullpath(),"tape"), "w") as myfile:
                     myfile.write("#This is automatically generated tape file from snapshot")
                     myfile.write(str(self.tape))
                     #myfile.write("#This is automatically generated tape file from snapshot")
                     myfile.write(str(self.tape.rawText))
               except:
                  print("Error -- cannot make tapefile  "+ os.path.join(self.Dir.fullpath(),"tape")+" from the snapshot in the running directory")
                  exit(1)
@@ -380,10 +414,18 @@
            return
         cwd=Directory(maindir=os.getcwd())
         lastVTU=self.getLastVTU() #we get last VTU file in case we need to continue the simulation from last snapshot. Need to be done before the Dir.goto() call.
         self.Dir.goto()
         print("Starting trisurf-ng executable in "+self.Dir.fullpath())
         if(self.fromSnapshot==True):
            params=["trisurf", "--restore-from-vtk","initial_snapshot.vtu"]+self.runArgs
            #here we try to determine whether we should continue the simulation or start from last known VTU snapshot.
            if(lastVTU==None):
               initSnap="initial_snapshot.vtu"
            else:
               initSnap=lastVTU
               print("WARNING: Not using initial snapshot as starting point, but selecting "+initSnap+" as a starting vesicle")
            params=["trisurf", "--restore-from-vtk",initSnap]+self.runArgs
            print("InitSnap is: "+initSnap)
         else:
            #veify if dump exists. If not it is a first run and shoud be run with --force-from-tape
            if(os.path.isfile("dump.bin")==False):
@@ -395,14 +437,14 @@
         print("Process in "+self.Dir.fullpath()+" already running. Not starting.")
      return
   def stop(self):
      pass
   def setMaindir(self,prefix,variables):
      maindir=""
      for p,v in zip(prefix,variables):
         if(v=="xk0"):
            tv=str(round(float(self.tape.config[v])))
            if sys.version_info<(3,0):
               tv=str(int(float(self.tape.config[v])))
         else:
            tv=self.tape.config[v]
         maindir=maindir+p+tv
@@ -441,11 +483,24 @@
         report=["N/A","N/A",statustxt, pid, str(self.Dir.fullpath()), self.Comment.getText()]
      return report
   def stop(self):
      p=psutil.Process(self.getPID())
      p.kill()
   def writeComment(self, data, mode='w'):
      self.Dir=Directory(maindir=self.maindir,simdir=self.subdir)
      self.Comment=FileContent(os.path.join(self.Dir.fullpath(),".comment"))
      self.Comment.writefile(data,mode=mode)
   def getLastVTU(self):
      vtuidx=self.getLastIteration() #-int(self.tape.getValue("inititer"))+1
      if vtuidx<0:
         return None
      else:
         return  'timestep_{:06d}.vtu'.format(vtuidx)
   def __str__(self):
      if(self.getStatus()==0):
         str=" not running."