/usr/include/BALL/MOLMEC/MMFF94/MMFF94OutOfPlaneBend.h is in libball1.4-dev 1.4.3~beta1-4.
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// vi: set ts=2:
//
// $Id: MMFF94OutOfPlaneBend.h,v 1.1.8.1 2007/03/25 21:25:17 oliver Exp $
//
#ifndef BALL_MOLMEC_MMFF94_MMFF94OUTOFPLANEBEND_H
#define BALL_MOLMEC_MMFF94_MMFF94OUTOFPLANEBEND_H
#ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H
# include <BALL/MOLMEC/COMMON/forceFieldComponent.h>
#endif
#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
# include <BALL/MOLMEC/COMMON/forceField.h>
#endif
#ifndef BALL_MOLMEC_MMFF94_MMFF94PARAMETERS_H
# include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
#endif
namespace BALL
{
/** MMFF94 Out of plane component
\ingroup MMFF94
*/
class BALL_EXPORT MMFF94OutOfPlaneBend
: public ForceFieldComponent
{
public:
struct BALL_EXPORT OutOfPlaneBend
{
Atom *i, *j, *k, *l;
double k_oop;
// debug
double energy;
};
/// flag to enable OutOfPlane
#define MMFF94_OUTOFPLANE_ENABLED "enable OutOfPlane"
BALL_CREATE(MMFF94OutOfPlaneBend)
/// Default constructor.
MMFF94OutOfPlaneBend();
/// Constructor.
MMFF94OutOfPlaneBend(ForceField& force_field);
/// Copy constructor
MMFF94OutOfPlaneBend(const MMFF94OutOfPlaneBend& to_copy);
/// Destructor.
virtual ~MMFF94OutOfPlaneBend();
/// Setup method.
virtual bool setup()
throw(Exception::TooManyErrors);
/// Calculates and returns the component's energy.
virtual double updateEnergy();
/// Calculates and returns the component's forces.
virtual void updateForces();
///
const vector<OutOfPlaneBend>& getOutOfPlaneBends() const { return bends_;}
// Add a double precision TVector3 to a single precision Vector3
inline void AddDV3_(Vector3& f3, const TVector3<double> d3);
private:
vector<OutOfPlaneBend> bends_;
MMFF94PlaneParameters parameters_;
};
} // namespace BALL
#endif // BALL_MOLMEC_MMFF94_MMFF94OUTOFPLANEBEND_H
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