class Network(models.Model):
"""
A Django model of a pressure-dependent reaction network.
"""
id = models.CharField(max_length=32, primary_key=True, default=_createId)
title = models.CharField(max_length=50)
inputFile = models.FileField(upload_to=uploadTo, verbose_name='Input file')
inputText = models.TextField(blank=True, verbose_name='')
user = models.ForeignKey(User)
def __init__(self, *args, **kwargs):
super(Network, self).__init__(*args, **kwargs)
self.pdep = None
def getDirname(self):
"""
Return the absolute path of the directory that the Network object uses
to store files.
"""
return os.path.join(settings.MEDIA_ROOT, 'pdep', 'networks', str(self.pk))
def getInputFilename(self):
"""
Return the absolute path of the input file.
"""
return os.path.join(self.getDirname(), 'input.py')
def getOutputFilename(self):
"""
Return the absolute path of the output file.
"""
return os.path.join(self.getDirname(), 'output.py')
def getLogFilename(self):
"""
Return the absolute path of the log file.
"""
return os.path.join(self.getDirname(), 'cantherm.log')
def getSurfaceFilenamePNG(self):
"""
Return the absolute path of the PES image file in PNG format.
"""
return os.path.join(self.getDirname(), 'network.png')
def getSurfaceFilenamePDF(self):
"""
Return the absolute path of the PES image file in PDF format.
"""
return os.path.join(self.getDirname(), 'network.pdf')
def getSurfaceFilenameSVG(self):
"""
Return the absolute path of the PES image file in SVG format.
"""
return os.path.join(self.getDirname(), 'network.svg')
def getLastModifiedDate(self):
"""
Return the date on which the network was most recently modified.
"""
if not self.inputFileExists(): return 'unknown'
mtime = os.path.getmtime(self.getInputFilename())
if self.outputFileExists():
mtime0 = os.path.getmtime(self.getOutputFilename())
if mtime < mtime0: mtime = mtime0
if self.surfaceFilePDFExists():
mtime0 = os.path.getmtime(self.getSurfaceFilenamePDF())
if mtime < mtime0: mtime = mtime0
if self.surfaceFilePNGExists():
mtime0 = os.path.getmtime(self.getSurfaceFilenamePNG())
if mtime < mtime0: mtime = mtime0
if self.surfaceFileSVGExists():
mtime0 = os.path.getmtime(self.getSurfaceFilenameSVG())
if mtime < mtime0: mtime = mtime0
gmtime = time.gmtime(mtime)
return time.strftime("%d %b %Y", gmtime)
def inputFileExists(self):
"""
Return ``True`` if the input file exists on the server or ``False`` if
not.
"""
return os.path.exists(self.getInputFilename())
def outputFileExists(self):
"""
Return ``True`` if the output file exists on the server or ``False`` if
not.
"""
return os.path.exists(self.getOutputFilename())
def logFileExists(self):
"""
Return ``True`` if the log file exists on the server or ``False`` if
not.
"""
return os.path.exists(self.getLogFilename())
def surfaceFilePNGExists(self):
"""
Return ``True`` if a potential energy surface PNG image file exists or
``False`` if not.
"""
return os.path.exists(self.getSurfaceFilenamePNG())
def surfaceFilePDFExists(self):
"""
Return ``True`` if a potential energy surface PDF image file exists or
``False`` if not.
"""
return os.path.exists(self.getSurfaceFilenamePDF())
def surfaceFileSVGExists(self):
"""
Return ``True`` if a potential energy surface SVG image file exists or
``False`` if not.
"""
return os.path.exists(self.getSurfaceFilenameSVG())
def outputFileOutOfDate(self):
"""
Return ``True`` if the output file is out of date or ``False`` if
not.
"""
return self.outputFileExists() and os.path.getmtime(self.getInputFilename()) > os.path.getmtime(self.getOutputFilename())
def surfaceFilePNGOutOfDate(self):
"""
Return ``True`` if a potential energy surface PNG image file is out of
date or ``False`` if not.
"""
return self.surfaceFilePNGExists() and os.path.getmtime(self.getInputFilename()) > os.path.getmtime(self.getSurfaceFilenamePNG())
def surfaceFilePDFOutOfDate(self):
"""
Return ``True`` if a potential energy surface PDF image file is out of
date or ``False`` if not.
"""
return self.surfaceFilePDFExists() and os.path.getmtime(self.getInputFilename()) > os.path.getmtime(self.getSurfaceFilenamePDF())
def surfaceFileSVGOutOfDate(self):
"""
Return ``True`` if a potential energy surface SVG image file is out of
date or ``False`` if not.
"""
return self.surfaceFileSVGExists() and os.path.getmtime(self.getInputFilename()) > os.path.getmtime(self.getSurfaceFilenameSVG())
def createDir(self):
"""
Create the directory (and any other needed parent directories) that
the Network uses for storing files.
"""
try:
os.makedirs(self.getDirname())
except OSError:
# Fail silently on any OS errors
pass
def deleteInputFile(self):
"""
Delete the input file for this network from the server.
"""
if self.inputFileExists():
os.remove(self.getInputFilename())
def deleteOutputFile(self):
"""
Delete the output file for this network from the server.
"""
if self.outputFileExists():
os.remove(self.getOutputFilename())
def deleteSurfaceFilePNG(self):
"""
Delete the PES image file in PNF format for this network from the
server.
"""
if os.path.exists(self.getSurfaceFilenamePNG()):
os.remove(self.getSurfaceFilenamePNG())
def deleteSurfaceFilePDF(self):
"""
Delete the PES image file in PDF format for this network from the
server.
"""
if os.path.exists(self.getSurfaceFilenamePDF()):
os.remove(self.getSurfaceFilenamePDF())
def deleteSurfaceFileSVG(self):
"""
Delete the PES image file in SVG format for this network from the
server.
"""
if os.path.exists(self.getSurfaceFilenameSVG()):
os.remove(self.getSurfaceFilenameSVG())
def loadInputText(self):
"""
Load the input file text into the inputText field.
"""
self.inputText = ''
if self.inputFileExists():
f = open(self.getInputFilename(),'r')
for line in f:
self.inputText += line
f.close()
def saveInputText(self):
"""
Save the contents of the inputText field to the input file.
"""
fpath = self.getInputFilename()
self.createDir()
f = open(fpath,'w')
for line in self.inputText.splitlines():
f.write(line + '\n')
f.close()
def load(self):
"""
Load the contents of the input file into a PressureDependenceJob object.
"""
from rmgpy.cantherm.pdep import PressureDependenceJob
from rmgpy.cantherm.input import loadInputFile
# Seed with a PdepJob object
if self.pdep is None:
self.pdep = PressureDependenceJob(network=None)
if self.inputFileExists():
jobList = loadInputFile(self.getInputFilename())
assert len(jobList) == 1
job = jobList[0]
if isinstance(job, PressureDependenceJob) is False:
raise Exception('Input file given did not provide a pressure dependence network.')
self.pdep = job
self.pdep.initialize()
if self.pdep.network is not None:
self.title = self.pdep.network.label
self.save()
return self.pdep.network
class Network(models.Model):
"""
A Django model of a pressure-dependent reaction network.
"""
id = models.CharField(max_length=32, primary_key=True, default=_createId)
title = models.CharField(max_length=50)
inputFile = models.FileField(upload_to=uploadTo, verbose_name='Input file')
inputText = models.TextField(blank=True, verbose_name='')
user = models.ForeignKey(User)
def __init__(self, *args, **kwargs):
super(Network, self).__init__(*args, **kwargs)
self.pdep = None
def getDirname(self):
"""
Return the absolute path of the directory that the Network object uses
to store files.
"""
return os.path.join(settings.MEDIA_ROOT, 'pdep', 'networks',
str(self.pk))
def getInputFilename(self):
"""
Return the absolute path of the input file.
"""
return os.path.join(self.getDirname(), 'input.py')
def getOutputFilename(self):
"""
Return the absolute path of the output file.
"""
return os.path.join(self.getDirname(), 'output.py')
def getLogFilename(self):
"""
Return the absolute path of the log file.
"""
return os.path.join(self.getDirname(), 'cantherm.log')
def getSurfaceFilenamePNG(self):
"""
Return the absolute path of the PES image file in PNG format.
"""
return os.path.join(self.getDirname(), 'network.png')
def getSurfaceFilenamePDF(self):
"""
Return the absolute path of the PES image file in PDF format.
"""
return os.path.join(self.getDirname(), 'network.pdf')
def getSurfaceFilenameSVG(self):
"""
Return the absolute path of the PES image file in SVG format.
"""
return os.path.join(self.getDirname(), 'network.svg')
def getLastModifiedDate(self):
"""
Return the date on which the network was most recently modified.
"""
if not self.inputFileExists(): return 'unknown'
mtime = os.path.getmtime(self.getInputFilename())
if self.outputFileExists():
mtime0 = os.path.getmtime(self.getOutputFilename())
if mtime < mtime0: mtime = mtime0
if self.surfaceFilePDFExists():
mtime0 = os.path.getmtime(self.getSurfaceFilenamePDF())
if mtime < mtime0: mtime = mtime0
if self.surfaceFilePNGExists():
mtime0 = os.path.getmtime(self.getSurfaceFilenamePNG())
if mtime < mtime0: mtime = mtime0
if self.surfaceFileSVGExists():
mtime0 = os.path.getmtime(self.getSurfaceFilenameSVG())
if mtime < mtime0: mtime = mtime0
gmtime = time.gmtime(mtime)
return time.strftime("%d %b %Y", gmtime)
def inputFileExists(self):
"""
Return ``True`` if the input file exists on the server or ``False`` if
not.
"""
return os.path.exists(self.getInputFilename())
def outputFileExists(self):
"""
Return ``True`` if the output file exists on the server or ``False`` if
not.
"""
return os.path.exists(self.getOutputFilename())
def logFileExists(self):
"""
Return ``True`` if the log file exists on the server or ``False`` if
not.
"""
return os.path.exists(self.getLogFilename())
def surfaceFilePNGExists(self):
"""
Return ``True`` if a potential energy surface PNG image file exists or
``False`` if not.
"""
return os.path.exists(self.getSurfaceFilenamePNG())
def surfaceFilePDFExists(self):
"""
Return ``True`` if a potential energy surface PDF image file exists or
``False`` if not.
"""
return os.path.exists(self.getSurfaceFilenamePDF())
def surfaceFileSVGExists(self):
"""
Return ``True`` if a potential energy surface SVG image file exists or
``False`` if not.
"""
return os.path.exists(self.getSurfaceFilenameSVG())
def outputFileOutOfDate(self):
"""
Return ``True`` if the output file is out of date or ``False`` if
not.
"""
return self.outputFileExists() and os.path.getmtime(
self.getInputFilename()) > os.path.getmtime(
self.getOutputFilename())
def surfaceFilePNGOutOfDate(self):
"""
Return ``True`` if a potential energy surface PNG image file is out of
date or ``False`` if not.
"""
return self.surfaceFilePNGExists() and os.path.getmtime(
self.getInputFilename()) > os.path.getmtime(
self.getSurfaceFilenamePNG())
def surfaceFilePDFOutOfDate(self):
"""
Return ``True`` if a potential energy surface PDF image file is out of
date or ``False`` if not.
"""
return self.surfaceFilePDFExists() and os.path.getmtime(
self.getInputFilename()) > os.path.getmtime(
self.getSurfaceFilenamePDF())
def surfaceFileSVGOutOfDate(self):
"""
Return ``True`` if a potential energy surface SVG image file is out of
date or ``False`` if not.
"""
return self.surfaceFileSVGExists() and os.path.getmtime(
self.getInputFilename()) > os.path.getmtime(
self.getSurfaceFilenameSVG())
def createDir(self):
"""
Create the directory (and any other needed parent directories) that
the Network uses for storing files.
"""
try:
os.makedirs(self.getDirname())
except OSError:
# Fail silently on any OS errors
pass
def deleteInputFile(self):
"""
Delete the input file for this network from the server.
"""
if self.inputFileExists():
os.remove(self.getInputFilename())
def deleteOutputFile(self):
"""
Delete the output file for this network from the server.
"""
if self.outputFileExists():
os.remove(self.getOutputFilename())
def deleteSurfaceFilePNG(self):
"""
Delete the PES image file in PNF format for this network from the
server.
"""
if os.path.exists(self.getSurfaceFilenamePNG()):
os.remove(self.getSurfaceFilenamePNG())
def deleteSurfaceFilePDF(self):
"""
Delete the PES image file in PDF format for this network from the
server.
"""
if os.path.exists(self.getSurfaceFilenamePDF()):
os.remove(self.getSurfaceFilenamePDF())
def deleteSurfaceFileSVG(self):
"""
Delete the PES image file in SVG format for this network from the
server.
"""
if os.path.exists(self.getSurfaceFilenameSVG()):
os.remove(self.getSurfaceFilenameSVG())
def loadInputText(self):
"""
Load the input file text into the inputText field.
"""
self.inputText = ''
if self.inputFileExists():
f = open(self.getInputFilename(), 'r')
for line in f:
self.inputText += line
f.close()
def saveInputText(self):
"""
Save the contents of the inputText field to the input file.
"""
fpath = self.getInputFilename()
self.createDir()
f = open(fpath, 'w')
for line in self.inputText.splitlines():
f.write(line + '\n')
f.close()
def load(self):
"""
Load the contents of the input file into a PressureDependenceJob object.
"""
from rmgpy.cantherm.pdep import PressureDependenceJob
from rmgpy.cantherm.input import loadInputFile
# Seed with a PdepJob object
if self.pdep is None:
self.pdep = PressureDependenceJob(network=None)
if self.inputFileExists():
jobList = loadInputFile(self.getInputFilename())
assert len(jobList) == 1
job = jobList[0]
if isinstance(job, PressureDependenceJob) is False:
raise Exception(
'Input file given did not provide a pressure dependence network.'
)
self.pdep = job
self.pdep.initialize()
if self.pdep.network is not None:
self.title = self.pdep.network.label
self.save()
return self.pdep.network
