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__init__.py

import os
import shutil
import glob
import re
import string
import sys
import time
import socket  # for gethostname()
import getpass # for getuser()
import re

from chempy import feedback

# "do" is the preferred command for running tinker

def do(run_prefix):
   if feedback['bmin']:
      print " "+str(__name__)+': launching %s...'%bmin_path
      if hasattr(sys.stdout,"flush"):
         sys.stdout.flush()
   for a in [ ".m1", ".m2", ".log", ".out" ]:
      if os.path.exists(run_prefix + a):
         os.unlink(run_prefix + a)
   pth = "."
#   pth = os.getcwd()
#   pth = re.sub(r".*\/"+getpass.getuser()+"\/",'',pth)
#   cmd = "rsh "+socket.gethostname()+" "+bmin_path+" "+pth+"/"+run_prefix
   cmd = bmin_path+" "+pth+"/"+run_prefix
   print cmd
   os.system(cmd)
   while 1:
      if os.path.exists(run_prefix+".out"): break
      time.sleep(0.1)
   if feedback['bmin']:
      os.system("cat bmintmp.log")
      print " "+str(__name__)+': bmin job complete. ' 
      if hasattr(sys.stdout,"flush"):
         sys.stdout.flush()

if os.environ.has_key('SCHRODINGER'):
   base = os.environ['SCHRODINGER']
   bmin_path = base + '/bmin'
#   os.environ['MMSHARE_EXEC'] = '/apps/schrodinger/mmshare-v10028/bin/Linux-x86'
#   os.environ['MMOD_EXEC'] = '/apps/schrodinger/macromodel-v71008/bin/Linux-x86'
#   bmin_path = os.environ['MMOD_EXEC']+"/bmin"
else:
   bmin_path = "bmin"


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