ERKALE
ERKALE - DFT from Hel
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find_molecules.h
1 /*
2  * This source code is part of
3  *
4  * E R K A L E
5  * -
6  * HF/DFT from Hel
7  *
8  * Written by Susi Lehtola, 2010-2011
9  * Copyright (c) 2010-2011, Susi Lehtola
10  *
11  * This program is free software; you can redistribute it and/or
12  * modify it under the terms of the GNU General Public License
13  * as published by the Free Software Foundation; either version 2
14  * of the License, or (at your option) any later version.
15  */
16 
17 #ifndef ERKALE_FINDMOL
18 #define ERKALE_FINDMOL
19 
20 #include <vector>
21 
22 #include "xyzutils.h"
23 
25 std::vector< std::vector<size_t> > find_molecules(const std::vector<atom_t> & atoms);
26 
28 bool check_bonds(double d, const std::string & atom1, const std::string & atom2, double tol=0.3);
30 bool check_bond(const std::string & atom1, const std::string & atom2, double d, const std::string & test1, const std::string & test2, double maxlen);
31 
32 #endif