ergo
xyz_file_parser.h
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1/* Ergo, version 3.8.2, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4 * and Anastasia Kruchinina.
5 *
6 * This program is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * This program is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 *
19 * Primary academic reference:
20 * Ergo: An open-source program for linear-scaling electronic structure
21 * calculations,
22 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23 * Kruchinina,
24 * SoftwareX 7, 107 (2018),
25 * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26 *
27 * For further information about Ergo, see <http://www.ergoscf.org>.
28 */
29
38#ifndef XYZ_FILE_PARSER_HEADER
39#define XYZ_FILE_PARSER_HEADER
40
41#include "realtype.h"
42#include "molecule.h"
43
45 const char* fileName,
46 int netCharge,
47 bool expectPlainCharges);
48
49
50#endif
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
Definition of the main floating-point datatype used; the ergo_real type.
int readMoleculeFileInXyzFormat(Molecule &result, const char *fileName, int netCharge, bool expectPlainCharges)
Definition: xyz_file_parser.cc:53