def networkDrawPDF(request, networkKey):
"""
A view called when a user wants to draw the potential energy surface for
a given Network in PDF format.
"""
from rmgpy.measure.main import execute
network = get_object_or_404(Network, pk=networkKey)
# Run MEASURE to draw the PES
execute(inputFile=network.getInputFilename(), drawFile=network.getSurfaceFilenamePDF())
# Go back to the network's main page
return HttpResponseRedirect(reverse(networkIndex, args=(network.pk,)))
def networkRun(request, networkKey):
"""
A view called when a user wants to run MEASURE on the input file for a
given Network.
"""
from rmgpy.measure.main import execute
network = get_object_or_404(Network, pk=networkKey)
# Run MEASURE! This may take some time...
execute(inputFile=network.getInputFilename(), outputFile=network.getOutputFilename())
# Go back to the network's main page
return HttpResponseRedirect(reverse(networkIndex, args=(network.pk,)))
def networkDrawSVG(request, networkKey):
"""
A view called when a user wants to draw the potential energy surface for
a given Network in SVG format.
"""
from rmgpy.measure.main import execute
network = get_object_or_404(Network, pk=networkKey)
# Run MEASURE to draw the PES
# For some reason SVG drawing seems to be much slower than the other formats
execute(inputFile=network.getInputFilename(), drawFile=network.getSurfaceFilenameSVG())
# Go back to the network's main page
return HttpResponseRedirect(reverse(networkIndex, args=(network.pk,)))
def networkRun(request, networkKey):
"""
A view called when a user wants to run MEASURE on the input file for a
given Network.
"""
from rmgpy.measure.main import execute
network = get_object_or_404(Network, pk=networkKey)
# Run MEASURE! This may take some time...
execute(
inputFile=network.getInputFilename(),
outputFile=network.getOutputFilename(),
)
# Go back to the network's main page
return HttpResponseRedirect(reverse(networkIndex, args=(network.pk, )))
def networkDrawPDF(request, networkKey):
"""
A view called when a user wants to draw the potential energy surface for
a given Network in PDF format.
"""
from rmgpy.measure.main import execute
network = get_object_or_404(Network, pk=networkKey)
# Run MEASURE to draw the PES
execute(
inputFile=network.getInputFilename(),
drawFile=network.getSurfaceFilenamePDF(),
)
# Go back to the network's main page
return HttpResponseRedirect(reverse(networkIndex, args=(network.pk, )))
def networkDrawSVG(request, networkKey):
"""
A view called when a user wants to draw the potential energy surface for
a given Network in SVG format.
"""
from rmgpy.measure.main import execute
network = get_object_or_404(Network, pk=networkKey)
# Run MEASURE to draw the PES
# For some reason SVG drawing seems to be much slower than the other formats
execute(
inputFile=network.getInputFilename(),
drawFile=network.getSurfaceFilenameSVG(),
)
# Go back to the network's main page
return HttpResponseRedirect(reverse(networkIndex, args=(network.pk, )))
help='draw potential energy surface and exit')
group1.add_argument('-o', '--output', metavar='OUTFILE', type=str, nargs=1,
help='specify location of output file')
# Options for controlling the amount of information printed to the console
# By default a moderate level of information is printed; you can either
# ask for less (quiet), more (verbose), or much more (debug)
group2 = parser.add_mutually_exclusive_group()
group2.add_argument('-q', '--quiet', action='store_true', help='only print warnings and errors')
group2.add_argument('-v', '--verbose', action='store_true', help='print more verbose output')
return parser.parse_args()
################################################################################
if __name__ == '__main__':
# Parse the command-line arguments
args = parseCommandLineArguments()
quiet = args.quiet
verbose = args.verbose
inputFile = args.file[0]
outputFile = args.output[0] if args.output is not None else None
drawFile = args.draw[0] if args.draw is not None else None
# Run MEASURE
from rmgpy.measure.main import execute
execute(inputFile, outputFile=outputFile, drawFile=drawFile, logFile=None, quiet=quiet, verbose=verbose)