Trisurf Monte Carlo simulator
Samo Penic
2016-06-01 f3a6c1779ed6eea30da3c120c05153e9494f6715
python/trisurf/trisurf.py
@@ -1,5 +1,3 @@
#!/usr/bin/python3
import configobj
import xml.etree.ElementTree as ET
import base64
@@ -13,6 +11,7 @@
import time
import datetime
import subprocess
import shutil
# Process status
TS_NOLOCK=0 # lock file does not exist
@@ -83,6 +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)
@@ -90,6 +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):
@@ -198,13 +201,18 @@
      Internal method for determining the number of the lines in the most efficient way. Is it really the most efficient?
      '''
      f = open(self.fullname, "r+")
      buf = mmap.mmap(f.fileno(), 0)
      lines = 0
      readline = buf.readline
      while readline():
         lines += 1
      try:
         buf = mmap.mmap(f.fileno(), 0)
         lines = 0
         readline = buf.readline
         while readline():
            lines += 1
         f.close()
      except:
         lines=0
         f.close()
      return lines
   def read(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.
@@ -286,7 +294,7 @@
      version=root.find('trisurfversion')
      self.tape=Tape()
      self.tape.setTape(tapetxt.text)
   def getPID(self):
      self.Dir=Directory(maindir=self.maindir,simdir=self.subdir)
      #self.Dir.makeifnotexist()
@@ -323,8 +331,15 @@
         return TS_NOLOCK
      if(psutil.pid_exists(int(pid))):
         proc= psutil.Process(int(pid))
         if proc.name()=="trisurf":
            if proc.status()=="stopped":
         #psutil.__version__ == '3.4.2' requires name() and status(), some older versions reguire name, status
         if(psutil.__version__>='2.0.0'):
            procname=proc.name()
            procstat=proc.status()
         else:
            procname=proc.name
            procstat=proc.status
         if procname=="trisurf":
            if procstat=="stopped":
               return TS_STOPPED
            else:
               return TS_RUNNING
@@ -335,6 +350,10 @@
   def start(self):
      if(self.getStatus()==0 or self.getStatus()==TS_COMPLETED):
         #check if executable exists
         if(shutil.which('trisurf')==None):
            print("Error. Trisurf executable not found in PATH. Please install trisurf prior to running trisurf manager.")
            exit(1)
         self.Dir=Directory(maindir=self.maindir,simdir=self.subdir)
#Symlinks tape file to the directory or create tape file from snapshot in the direcory...
         if(self.Dir.makeifnotexist()):
@@ -347,26 +366,34 @@
            else:
               try:
                  with open (os.path.join(self.Dir.fullpath(),"tape"), "w") as myfile:
                     myfile.write("#This is automatically generated tape file from snapshot\n")
                     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)
               try:
                  os.symlink(os.path.abspath(self.snapshotFile), os.path.join(self.Dir.fullpath(),self.snapshotFile))
                  os.symlink(os.path.abspath(self.snapshotFile), os.path.join(self.Dir.fullpath(),"initial_snapshot.vtu"))
               except:
                  print("Error while symlinking "+os.path.abspath(self.snapshotFile)+" to "+os.path.join(self.Dir.fullpath(),self.snapshotFile))
      
         #check if the simulation has been completed. in this case notify user and stop executing.
         if(self.isCompleted() and ("--force-from-tape" not in self.runArgs) and ("--reset-iteration-count" not in self.runArgs)):
            print("The simulation was completed. Not starting executable at localhost in "+self.Dir.fullpath()+"\n")
            print("The simulation was completed. Not starting executable in "+self.Dir.fullpath())
            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 at localhost in "+self.Dir.fullpath()+"\n")
         print("Starting trisurf-ng executable in "+self.Dir.fullpath())
         if(self.fromSnapshot==True):
            params=["trisurf", "--restore-from-vtk",self.snapshotFile]+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):
@@ -375,11 +402,9 @@
         subprocess.Popen (params, stdout=subprocess.DEVNULL)
         cwd.goto()
      else:
         print("Process already running. Not starting\n")
         print("Process in "+self.Dir.fullpath()+" already running. Not starting.")
      return
   def stop(self):
      pass
   def setMaindir(self,prefix,variables):
      maindir=""
@@ -400,29 +425,48 @@
      self.Dir=Directory(maindir=self.maindir,simdir=self.subdir)
      self.statistics=Statistics(self.Dir.fullpath(), statfile)
      self.Comment=FileContent(os.path.join(self.Dir.fullpath(),".comment"))
      pid=self.getPID();
      pid=self.getPID()
      status=self.getStatus()
      if(self.statistics.fileOK):
         ETA=str(datetime.timedelta(microseconds=(int(self.tape.config['iterations'])-int(self.statistics.last))*self.statistics.dT)*1000000)
      if(status==TS_NONEXISTANT or status==TS_NOLOCK):
         statustxt="Not running"
         pid=""
         ETA=""
      elif status==TS_STOPPED:
         statustxt="Stopped"
         ETA="N/A"
      elif status==TS_COMPLETED:
         statustxt="Completed"
         pid=""
         ETA=""
      else:
         statustxt="Running"
      if(self.statistics.fileOK):
         report=[time.strftime('%Y-%m-%d %H:%M:%S', time.localtime(int(self.statistics.startDate))),str(datetime.timedelta(microseconds=(int(self.tape.config['iterations'])-int(self.statistics.last))*self.statistics.dT)*1000000), statustxt, pid, str(self.Dir.fullpath()), self.Comment.getText()]
         report=[time.strftime('%Y-%m-%d %H:%M:%S', time.localtime(int(self.statistics.startDate))),ETA, statustxt, pid, str(self.Dir.fullpath()), self.Comment.getText()]
      else:
         report=["N/A","N/A\t",statustxt, pid, str(self.Dir.fullpath()), self.Comment.getText()]
         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()
      if vtuidx<0:
         return None
      else:
         return  'timestep_{:06d}.vtu'.format(vtuidx)
   def __str__(self):
      if(self.getStatus()==0):
         str=" not running."