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)