def outparm(root, amber_prmtop, messages):
""" Output a final topology file """
fname = [save_file_chooser('prmtop', '.prmtop')]
if amber_prmtop.parm.coords is not None and fname[0]:
fname.append(save_file_chooser('inpcrd', '.inpcrd'))
if fname[0]:
action = actions.outparm(amber_prmtop, ArgumentList(fname))
messages.write('%s\n' % action)
action.execute()
def writeoff(root, amber_prmtop, messages):
""" Dumps an OFF library to a given filename """
fname = save_file_chooser('OFF library', '.lib')
if fname:
action = actions.writeOFF(amber_prmtop, ArgumentList(fname))
messages.write('%s\n' % action)
action.execute()
def writefrcmod(root, amber_prmtop, messages):
""" Dumps an frcmod file to a given filename """
fname = save_file_chooser('frcmod', '.frcmod')
if fname:
action = actions.writeFrcmod(amber_prmtop, fname)
action.execute()
messages.write('%s\n' % action)
