solvation.h

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/* This file is part of tblite.
 * SPDX-Identifier: LGPL-3.0-or-later
 *
 * tblite 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.
 *
 * tblite 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 tblite.  If not, see <https://www.gnu.org/licenses/>.
**/

 
#pragma once
 
#include "tblite/macros.h"
#include "tblite/structure.h"
#include "tblite/context.h"
#include "tblite/container.h"

enum tblite_ref_solvation_state{
    tblite_state_gsolv = 1,
    tblite_state_bar1mol = 2,
    tblite_state_reference = 3,
};
 
enum tblite_born_kernel{
    tblite_born_still = 1,
    tblite_born_p16 = 2,
};
 
enum tblite_solvation_param{
    tblite_solvation_gbe = 10,
    tblite_solvation_alpb_gfn1 = 11,
    tblite_solvation_alpb_gfn2 = 12,
    tblite_solvation_gb = 20,
    tblite_solvation_gbsa_gfn1 = 21,
    tblite_solvation_gbsa_gfn2 = 22,
};

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL
tblite_new_cpcm_solvation_epsilon(tblite_error error,
                                  tblite_structure mol,
                                  double eps);

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL
tblite_new_gb_solvation_epsilon(tblite_error error,
                                tblite_structure mol,
                                double eps,
                                int version,
                                int born);

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL
tblite_new_alpb_solvation_solvent(tblite_error error,
                                  tblite_structure mol,
                                  char* solvent,
                                  int version,
                                  int refstate);