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# Copyright 2005-2007 Nanorex, Inc. See LICENSE file for details.
"""
SimJob.py - The base class for a simulation job.
(Used only for GAMESS, but unclear whether the code is specific to GAMESS.)
@author: Mark
@version: $Id$
@copyright: 2005-2007 Nanorex, Inc. See LICENSE file for details.
"""
import time
import sys
from PyQt4.Qt import QObject
class SimJob(QObject):
"""
The base class for a simulation job
"""
def __init__(self, name, parms):
"""
"""
QObject.__init__(self)
# The parameters (parms) for the SimJob object are provided in a dictionary in key:value pairs
# For the Gamess Jig, the parms are defined in the jig_Gamess.py.
#
# The parms.keys are:
# engine: Engine (MD Simulator or GAMESS)
# calculation: Calculation
# description: General job description
# status: The status of the job (Queued, Running, Completed, Suspended or Failed)
# job_id: Job Id, provided by JobManager.get_job_manager_job_id_and_dir()
# start_time: Job start time
# end_time: Job end time
self.name = name
self.parms = parms.keys()
#self.parms.sort() # Sort parms.
self.edit_cntl = None
# WARNING: Bugs will be caused if any of SimJob's own methods or
# instance variables had the same name as any of the parameter ('k') values.
for k in parms:
self.__dict__[k] = parms[k]
return
def start_job(self):
"""
Starts the job if it is queued.
"""
self.starttime = time.time()
def stop_job(self):
"""
Stops the job if it is running.
"""
if self.status != 'Running':
return
def suspend_job(self):
"""
Suspends the job if it is running.
"""
if self.status != 'Running':
return
def resume_job(self):
"""
Resumes the job if it is suspended.
"""
if self.status != 'Suspended':
return
def edit_job(self):
pass
def get_comment_character(self):
if sys.platform == 'win32':
return 'REM ' # Batch file comment for Windows
else:
return '# ' # Script file comment for Linux and Mac
def write_parms(self, f):
"""
Write job parms to file f
"""
rem = self.get_comment_character()
f.write (rem + '\n' + rem + 'Job Parameters\n' + rem + '\n')
f.write(rem + "Name: " + self.name + "\n")
for k in self.parms:
phrase = rem + k + ': ' + str(self.__dict__[k])
f.write (phrase + '\n')
f.write (rem+'\n')
return
# TODO: probably we also want to define launch, for subclass to implement,
# and maybe pass it something... see comments in our existing subclass,
# GamessJob.
#
# def launch(self):
# pass
#
# [bruce 071216 comment]
pass # end of class SimJob
# end
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