ERKALE
ERKALE - DFT from Hel
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src
find_molecules.h
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/*
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* This source code is part of
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*
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* E R K A L E
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* -
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* HF/DFT from Hel
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*
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* Written by Susi Lehtola, 2010-2011
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* Copyright (c) 2010-2011, Susi Lehtola
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*
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* This program is free software; you can redistribute it and/or
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* modify it under the terms of the GNU General Public License
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* as published by the Free Software Foundation; either version 2
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* of the License, or (at your option) any later version.
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*/
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#ifndef ERKALE_FINDMOL
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#define ERKALE_FINDMOL
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#include <vector>
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#include "xyzutils.h"
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std::vector< std::vector<size_t> > find_molecules(
const
std::vector<atom_t> & atoms);
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bool
check_bonds(
double
d,
const
std::string & atom1,
const
std::string & atom2,
double
tol=0.3);
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bool
check_bond(
const
std::string & atom1,
const
std::string & atom2,
double
d,
const
std::string & test1,
const
std::string & test2,
double
maxlen);
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#endif
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