'NONE': 3 } } } } # Nothing in the script below here should need changing by the user g_var.tc['i_t'] = time.time() ### initialise script gen.cg2at_header() gen.fetch_forcefield_water_info() gen.check_input_flag() #### if missing structure file print help and quit gen.correct_number_cpus() gen.find_gromacs() gen.read_database_directories() gen.forcefield_selection() gen.fragment_selection() gen.check_water_molecules() if g_var.args.posre != None and len(g_var.np_directories) > 0: check_library.add_posres_file() if g_var.args.compare != None and len(g_var.np_directories) > 0: check_library.compare_forcefield_to_database() if g_var.args.info: gen.database_information() if g_var.args.v >= 1: print(gen.fragments_in_use()) gen.fetch_fragment_multi() gen.fetch_fragment_single() gen.fetch_chain_groups()
#!/usr/bin/env python3 import os, sys import numpy as np import gen, g_var forcefield_available, fragments_available = gen.read_database_directories() if g_var.info: print('{0:30}'.format( '\nThis script is a fragment based conversion of the coarsegrain representation to atomistic.\n' )) print('{0:^90}'.format('Current version number: 0.00')) print('{0:^90}'.format('Written by Owen Vickery')) print('{0:^90}'.format('Project leader Phillip Stansfeld')) print('\n{0:^90}\n{1:^90}'.format('Contact email address:', '*****@*****.**')) print('\n{0:^90}\n{1:^90}\n{2:^90}\n{3:-<90}'.format( 'Address:', 'School of Life Sciences, University of Warwick,', 'Gibbet Hill Road, Coventry, CV4 7AL, UK', '')) print('\n{0:^90}\n{1:-<90}\n'.format( 'The available forcefields within your database are (flag -ff):', '')) for forcefields in forcefield_available: print('{0:^90}'.format(forcefields)) print('\n\n{0:^90}\n{1:-<90}\n'.format( 'The available fragment libraries within your database are (flag -fg):', '')) for fragments in fragments_available: print('{0:^90}'.format(fragments)) sys.exit( '\n\"If all else fails, immortality can always be assured by spectacular error.\" (John Kenneth Galbraith)\n' )