'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'
)