container.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/calculator.h"
#include "tblite/context.h"
 
typedef struct _tblite_container* tblite_container;
 
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL
tblite_new_electric_field(double* efield);
 
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL
tblite_new_spin_polarization(tblite_context ctx,
                             tblite_structure mol,
                             tblite_calculator calc,
                             double wscale);
 
#define tblite_new_cpcm_solvation(ctx, mol, calc, x)            \
                        _Generic((x),                           \
                                char*                           \
                                : tblite_new_cpcm_solvation_solvent,\
                                double                          \
                                : tblite_new_cpcm_solvation_epsilon \
                                ) (ctx, mol, calc, x)
 
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL
tblite_new_cpcm_solvation_epsilon(tblite_context ctx,
                          tblite_structure mol,
                          tblite_calculator calc,
                          double eps);
 
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL
tblite_new_cpcm_solvation_solvent(tblite_context ctx,
                          tblite_structure mol,
                          tblite_calculator calc,
                          char* solvent);
 
#define tblite_new_alpb_solvation(ctx, mol, calc, x)            \
                        _Generic((x),                           \
                                char*                           \
                                : tblite_new_alpb_solvation_solvent,\
                                double                          \
                                : tblite_new_alpb_solvation_epsilon) (ctx, mol, calc, x)
 
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL
tblite_new_alpb_solvation_solvent(tblite_context ctx,
                          tblite_structure mol,
                          tblite_calculator calc,
                          char* solvent);
 
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL
tblite_new_alpb_solvation_epsilon(tblite_context ctx,
                          tblite_structure mol,
                          tblite_calculator calc,
                          double eps);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_calculator_push_back(tblite_context ctx,
                            tblite_calculator calc,
                            tblite_container* cont);
 
TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_delete_container(tblite_container* cont);