BALL
1.5.0
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include
BALL
MOLMEC
MMFF94
MMFF94OutOfPlaneBend.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: MMFF94OutOfPlaneBend.h,v 1.1.8.1 2007/03/25 21:25:17 oliver Exp $
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//
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#ifndef BALL_MOLMEC_MMFF94_MMFF94OUTOFPLANEBEND_H
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#define BALL_MOLMEC_MMFF94_MMFF94OUTOFPLANEBEND_H
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#ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H
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# include <
BALL/MOLMEC/COMMON/forceFieldComponent.h
>
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#endif
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#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
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# include <
BALL/MOLMEC/COMMON/forceField.h
>
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#endif
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#ifndef BALL_MOLMEC_MMFF94_MMFF94PARAMETERS_H
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# include <
BALL/MOLMEC/MMFF94/MMFF94Parameters.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
MMFF94OutOfPlaneBend
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:
public
ForceFieldComponent
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{
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public
:
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struct
BALL_EXPORT
OutOfPlaneBend
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{
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Atom
*
i
, *j, *k, *l;
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double
k_oop
;
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// debug
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double
energy
;
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};
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#define MMFF94_OUTOFPLANE_ENABLED "enable OutOfPlane"
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BALL_CREATE
(MMFF94OutOfPlaneBend)
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MMFF94OutOfPlaneBend
();
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MMFF94OutOfPlaneBend
(
ForceField
& force_field);
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MMFF94OutOfPlaneBend
(const
MMFF94OutOfPlaneBend
& to_copy);
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virtual ~
MMFF94OutOfPlaneBend
();
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virtual
bool
setup();
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virtual
double
updateEnergy();
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virtual
void
updateForces();
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const vector<
OutOfPlaneBend
>& getOutOfPlaneBends()
const
{
return
bends_;}
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// Add a double precision TVector3 to a single precision Vector3
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inline
void
AddDV3_
(
Vector3
& f3,
const
TVector3<double>
d3);
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private
:
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vector<OutOfPlaneBend> bends_;
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MMFF94PlaneParameters
parameters_;
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};
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}
// namespace BALL
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#endif
// BALL_MOLMEC_MMFF94_MMFF94OUTOFPLANEBEND_H
MMFF94Parameters.h
forceFieldComponent.h
forceField.h
BALL_CREATE
#define BALL_CREATE(name)
Definition
create.h:62
BALL
Definition
constants.h:13
BALL::Atom
Definition
atom.h:90
BALL::TVector3< float >
BALL::ForceField
Definition
forceField.h:86
BALL::ForceFieldComponent
Definition
forceFieldComponent.h:35
BALL::MMFF94OutOfPlaneBend
Definition
MMFF94OutOfPlaneBend.h:29
BALL::MMFF94OutOfPlaneBend::AddDV3_
void AddDV3_(Vector3 &f3, const TVector3< double > d3)
BALL::MMFF94OutOfPlaneBend::OutOfPlaneBend
Definition
MMFF94OutOfPlaneBend.h:33
BALL::MMFF94OutOfPlaneBend::OutOfPlaneBend::i
Atom * i
Definition
MMFF94OutOfPlaneBend.h:34
BALL::MMFF94OutOfPlaneBend::OutOfPlaneBend::energy
double energy
Definition
MMFF94OutOfPlaneBend.h:37
BALL::MMFF94OutOfPlaneBend::OutOfPlaneBend::k_oop
double k_oop
Definition
MMFF94OutOfPlaneBend.h:35
BALL::MMFF94PlaneParameters
Definition
MMFF94Parameters.h:416
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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