structure.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/error.h"
 
/*
 * Molecular structure data class
**/

typedef struct _tblite_structure* tblite_structure;

TBLITE_API_ENTRY tblite_structure TBLITE_API_CALL
tblite_new_structure(tblite_error error,
                     const int natoms,
                     const int* numbers,
                     const double* positions,
                     const double* charge,
                     const int* uhf,
                     const double* lattice,
                     const bool* periodic);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_delete_structure(tblite_structure* mol);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_update_structure_geometry(tblite_error error,
                                 tblite_structure mol,
                                 const double* positions,
                                 const double* lattice);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_update_structure_charge(tblite_error error,
                               tblite_structure mol,
                               const double* charge);

TBLITE_API_ENTRY void TBLITE_API_CALL
tblite_update_structure_uhf(tblite_error error,
                            tblite_structure mol,
                            const int* uhf);