#  Copyright (C) 2020 The authors of Py-ChemShell
#
#  This file is part of Py-ChemShell.
#
#  Py-ChemShell is free software: you can redistribute it and/or modify
#  it under the terms of the GNU Lesser General Public License as
#  published by the Free Software Foundation, either version 3 of the
#  License, or (at your option) any later version.
#
#  Py-ChemShell is distributed in the hope that it will be useful,
#  but WITHOUT ANY WARRANTY; without even the implied warranty of
#  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#  GNU Lesser General Public License for more details.
#
#  You should have received a copy of the GNU Lesser General Public
#  License along with Py-ChemShell.  If not, see
#  <http://www.gnu.org/licenses/>.

# this is an interface to C. Yong's DL_FIELD
# see: http://www.ccp5.ac.uk/DL_FIELD
#      DOI: 10.1021/acs.jcim.6b00323

# you.lu@stfc.ac.uk
# March 2020

# as of DL_FIELD 4.6 the supported FF schemes are:
schemes = { 'charmm'                 : 'pdb',
            'charmm22_prot'          : 'pdb',
            'charmm36_prot'          : 'pdb',
            'charmm36_lipid'         : 'pdb',
            'charmm36_carb'          : 'pdb',
            'charmm36_cgenff'        : 'pdb',
            'charmm19'               : 'pdb',
            'amber'                  : 'pdb',
            'amber16_gaff'           : 'pdb',
            'oplsaa'                 : 'pdb',
            'opls2005'               : 'pdb',
            'opls_aam'               : 'pdb',
            'opls_des'               : 'pdb',
            'dreiding'               : 'pdb',
            'pcff'                   : 'xyz',
            'cvff'                   : 'xyz',
            'g54a7'                  : 'pdb',
            'inorganic'              : 'pdb',
            'inorganic_binary_oxide' : 'pdb',
            'inorganic_ternary_oxide': 'pdb',
            'inorganic_binary_halide': 'pdb',
            'inorganic_glass'        : 'pdb',
            'inorganic_clay'         : 'pdb',
            'inorganic_zeolite'      : 'pdb',
            'misc_ff'                : 'pdb',
            'multiple'               : 'pdb',
          }
