def main(args=None):
if args is None:
args = sys.argv[1:]
### run GUI by default ###
args = sys.argv[1:]
gui = True
cmd = False
if len(args)==0 and not qtflag:
print "\nGUI not supported since PyQt5 can not be loaded. Please use commandline version.\n"
exit()
####################################
### print help ###
elif '-h' in args or '-H' in args or '--help' in args:
if 'advanced' in args:
parser = argparse.ArgumentParser(description=DescString_advanced)
parseinputs_advanced(parser)
if 'slabgen' in args:
parser = argparse.ArgumentParser(description=DescString_slabgen)
parseinputs_slabgen(parser)
# elif 'chainb' in args:
# parser = argparse.ArgumentParser(description=DescString_chainb)
# parseinputs_chainb(parser)
# elif 'autocorr' in args:
# parser = argparse.ArgumentParser(description=DescString_autocorr)
# parseinputs_autocorr(parser)
elif 'db' in args:
parser = argparse.ArgumentParser(description=DescString_db)
parseinputs_db(parser)
elif 'inputgen' in args:
parser = argparse.ArgumentParser(description=DescString_inputgen)
parseinputs_inputgen(parser)
elif 'postproc' in args:
parser = argparse.ArgumentParser(description=DescString_postproc)
parseinputs_postproc(parser)
elif 'random' in args:
parser = argparse.ArgumentParser(description=DescString_random)
parseinputs_random(parser)
elif 'binding' in args:
parser = argparse.ArgumentParser(description=DescString_binding)
parseinputs_binding(parser)
elif 'tsgen' in args:
parser = argparse.ArgumentParser(description=DescString_tsgen)
parseinputs_tsgen(parser)
elif 'customcore' in args:
parser = argparse.ArgumentParser(description=DescString_customcore)
parseinputs_customcore(parser)
elif 'naming' in args:
parser = argparse.ArgumentParser(description=DescString_naming)
parseinputs_naming(parser)
else:
# print basic help
parser = argparse.ArgumentParser(description=DescString_basic,formatter_class=argparse.RawDescriptionHelpFormatter)
parseinputs_basic(parser)
exit()
### run with gui ###
elif gui and len(args)==0:
print('molSimplify is starting!')
### create main application
app = QApplication(sys.argv) # main application
gui = mGUI(app) # main GUI class
app.processEvents()
app.exec_()
### if input file is specified run without GUI ###
elif '-i' in args:
print('Input file detected, reading arguments from input file')
print('molSimplify is starting!')
gui = False
# run from commandline
emsg = startgen(sys.argv,False,gui)
### grab from commandline arguments ###
else:
print('No input file detected, reading arguments from commandline')
print('molSimplify is starting!')
gui = False
# create input file from commandline
infile = parseCLI(filter(None,args))
args = ['main.py','-i',infile]
emsg = startgen(args,False,gui)
def main(args=None):
if args is None:
args = sys.argv[1:]
### run GUI by default ###
args = sys.argv[1:]
gui = True
cmd = False
if len(args) == 0 and not qtflag:
print "\nGUI not supported since PyQt5 can not be loaded. Please use commandline version.\n"
exit()
####################################
### print help ###
elif '-h' in args or '-H' in args or '--help' in args:
if 'advanced' in args:
parser = argparse.ArgumentParser(description=DescString_advanced)
parseinputs_advanced(parser)
if 'slabgen' in args:
parser = argparse.ArgumentParser(description=DescString_slabgen)
parseinputs_slabgen(parser)
# elif 'chainb' in args:
# parser = argparse.ArgumentParser(description=DescString_chainb)
# parseinputs_chainb(parser)
# elif 'autocorr' in args:
# parser = argparse.ArgumentParser(description=DescString_autocorr)
# parseinputs_autocorr(parser)
elif 'db' in args:
parser = argparse.ArgumentParser(description=DescString_db)
parseinputs_db(parser)
elif 'inputgen' in args:
parser = argparse.ArgumentParser(description=DescString_inputgen)
parseinputs_inputgen(parser)
elif 'postproc' in args:
parser = argparse.ArgumentParser(description=DescString_postproc)
parseinputs_postproc(parser)
elif 'random' in args:
parser = argparse.ArgumentParser(description=DescString_random)
parseinputs_random(parser)
elif 'binding' in args:
parser = argparse.ArgumentParser(description=DescString_binding)
parseinputs_binding(parser)
elif 'customcore' in args:
parser = argparse.ArgumentParser(description=DescString_customcore)
parseinputs_customcore(parser)
elif 'naming' in args:
parser = argparse.ArgumentParser(description=DescString_naming)
parseinputs_naming(parser)
else:
# print basic help
parser = argparse.ArgumentParser(
description=DescString_basic,
formatter_class=argparse.RawDescriptionHelpFormatter)
parseinputs_basic(parser)
exit()
### run with gui ###
elif gui and len(args) == 0:
print('molSimplify is starting!')
### create main application
app = QApplication(sys.argv) # main application
gui = mGUI(app) # main GUI class
app.processEvents()
app.exec_()
### if input file is specified run without GUI ###
elif '-i' in args:
print('Input file detected, reading arguments from input file')
print('molSimplify is starting!')
gui = False
# run from commandline
emsg = startgen(sys.argv, False, gui)
### grab from commandline arguments ###
else:
print('No input file detected, reading arguments from commandline')
print('molSimplify is starting!')
gui = False
# create input file from commandline
infile = parseCLI(filter(None, args))
args = ['main.py', '-i', infile]
emsg = startgen(args, False, gui)
def main(args=None):
## issue a call to test TF, this is needed to keep
## ordering between openbabel and TF calls consistent
## on some sytems
if globs.testTF():
print('TensorFlow connection successful')
tensorflow_silence()
else:
print('TensorFlow connection failed')
if not globs.custom_path or not os.path.exists(str(globs.custom_path)):
print(
'First time use, need to set a custom path. Please enter a writeable file path:'
)
new_path = input('path=(~/.molsimplify/)')
if not new_path: new_path = os.path.expanduser("~/.molsimplify/")
globs.add_custom_path(new_path)
copy_to_custom_path()
if args is None:
args = sys.argv[1:]
### run GUI by default ###
args = sys.argv[1:]
gui = True
cmd = False
if len(args) == 0 and not qtflag:
print(
"\nGUI not supported since PyQt5 can not be loaded. Please use commandline version.\n"
)
exit()
####################################
### print help ###
elif '-h' in args or '-H' in args or '--help' in args:
if 'advanced' in args:
parser = argparse.ArgumentParser(description=DescString_advanced)
parseinputs_advanced(parser)
if 'slabgen' in args:
parser = argparse.ArgumentParser(description=DescString_slabgen)
parseinputs_slabgen(parser)
# elif 'chainb' in args:
# parser = argparse.ArgumentParser(description=DescString_chainb)
# parseinputs_chainb(parser)
# elif 'autocorr' in args:
# parser = argparse.ArgumentParser(description=DescString_autocorr)
# parseinputs_autocorr(parser)
elif 'db' in args:
parser = argparse.ArgumentParser(description=DescString_db)
parseinputs_db(parser)
elif 'inputgen' in args:
parser = argparse.ArgumentParser(description=DescString_inputgen)
parseinputs_inputgen(parser)
elif 'postproc' in args:
parser = argparse.ArgumentParser(description=DescString_postproc)
parseinputs_postproc(parser)
elif 'random' in args:
parser = argparse.ArgumentParser(description=DescString_random)
parseinputs_random(parser)
elif 'binding' in args:
parser = argparse.ArgumentParser(description=DescString_binding)
parseinputs_binding(parser)
elif 'tsgen' in args:
parser = argparse.ArgumentParser(description=DescString_tsgen)
parseinputs_tsgen(parser)
elif 'customcore' in args:
parser = argparse.ArgumentParser(description=DescString_customcore)
parseinputs_customcore(parser)
elif 'naming' in args:
parser = argparse.ArgumentParser(description=DescString_naming)
parseinputs_naming(parser)
else:
# print basic help
parser = argparse.ArgumentParser(
description=DescString_basic,
formatter_class=argparse.RawDescriptionHelpFormatter)
parseinputs_basic(parser)
exit()
### run with gui ###
elif gui and len(args) == 0:
print('molSimplify is starting!')
### create main application
app = QApplication(sys.argv) # main application
gui = mGUI(app) # main GUI class
app.processEvents()
app.exec_()
### if input file is specified run without GUI ###
elif '-i' in args:
print('Input file detected, reading arguments from input file')
print('molSimplify is starting!')
gui = False
# run from commandline
emsg = startgen(sys.argv, False, gui)
### grab from commandline arguments ###
else:
print('No input file detected, reading arguments from commandline')
print('molSimplify is starting!')
gui = False
# create input file from commandline
infile = parseCLI([_f for _f in args if _f])
args = ['main.py', '-i', infile]
emsg = startgen(args, False, gui)