BALL
1.5.0
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
BALL::MMFF94OutOfPlaneBend
Definition:
MMFF94OutOfPlaneBend.h:27
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
MMFF94Parameters.h
BALL::MMFF94OutOfPlaneBend::getOutOfPlaneBends
const vector< OutOfPlaneBend > & getOutOfPlaneBends() const
Definition:
MMFF94OutOfPlaneBend.h:69
BALL::MMFF94OutOfPlaneBend::OutOfPlaneBend::energy
double energy
Definition:
MMFF94OutOfPlaneBend.h:37
forceField.h
BALL::TVector3< float >
BALL::Atom
Definition:
atom.h:87
BALL::MMFF94PlaneParameters
Definition:
MMFF94Parameters.h:414
BALL
Definition:
constants.h:12
BALL::MMFF94OutOfPlaneBend::OutOfPlaneBend::l
Atom * l
Definition:
MMFF94OutOfPlaneBend.h:34
BALL::Constants::k
const BALL_EXTERN_VARIABLE double k
Definition:
constants.h:93
BALL::MMFF94OutOfPlaneBend::OutOfPlaneBend::k_oop
double k_oop
Definition:
MMFF94OutOfPlaneBend.h:35
BALL::ForceFieldComponent
Definition:
forceFieldComponent.h:34
BALL::MMFF94OutOfPlaneBend::OutOfPlaneBend
Definition:
MMFF94OutOfPlaneBend.h:32
forceFieldComponent.h
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
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