BALL
1.5.0
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include
BALL
ENERGY
atomicContactEnergy.h
Go to the documentation of this file.
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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// $Id: atomicContactEnergy.h,v 1.15 2005/12/23 17:01:43 amoll Exp $
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//
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#ifndef BALL_ENERGY_ATOMICCONTACTENERGY_H
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#define BALL_ENERGY_ATOMICCONTACTENERGY_H
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#ifndef BALL_COMMON_H
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# include <
BALL/common.h
>
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#endif
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namespace
BALL
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{
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class
AtomContainer;
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BALL_EXPORT
double
calculateACE
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(
const
AtomContainer
& atom_container,
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const
string
& type_filename =
"energy/ACE_types.dat"
,
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const
string
& parameter_filename =
"energy/ACE_parameters.dat"
);
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}
// namespace BALL
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#endif
common.h
BALL::calculateACE
BALL_EXPORT double calculateACE(const AtomContainer &atom_container, const string &type_filename="energy/ACE_types.dat", const string ¶meter_filename="energy/ACE_parameters.dat")
BALL
Definition
constants.h:13
BALL::AtomContainer
Definition
atomContainer.h:32
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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