/usr/include/BALL/MOLMEC/CHARMM/charmmBend.h is in libball1.4-dev 1.4.3~beta1-4.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 | // -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// Molecular Mechanics: Charmm force field, bond stretch component
#ifndef BALL_MOLMEC_CHARMM_CHARMMBEND_H
#define BALL_MOLMEC_CHARMM_CHARMMBEND_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_MOLMEC_COMMON_BENDCOMPONENT_H
# include <BALL/MOLMEC/COMMON/bendComponent.h>
#endif
namespace BALL
{
/** Charmm bond stretch component
\ingroup CHARMM
*/
class BALL_EXPORT CharmmBend : public BendComponent
{
public:
BALL_CREATE(CharmmBend)
/// flag to enable BENDS
#define CHARMM_BENDS_ENABLED "enable Bends"
/**@name Constructors and Destructors
*/
//@{
/** Default constructor.
*/
CharmmBend();
/** Constructor.
*/
CharmmBend(ForceField& force_field);
/** Destructor.
*/
virtual ~CharmmBend();
//@}
/** @name Setup Methods
*/
//@{
/** Setup method.
*/
virtual bool setup()
throw(Exception::TooManyErrors);
//@}
};
} // namespace BALL
#endif // BALL_MOLMEC_CHARMM_CHARMMBEND_H
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