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lammps/lib/atc/ATC_CouplingMomentum.h
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ATC_CouplingMomentum.h
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#ifndef ATC_COUPLING_MOMENTUM_H
#define ATC_COUPLING_MOMENTUM_H
/** owned field/s: DISPLACEMENT, VELOCITY */
// ATC headers
#include "ATC_Coupling.h"
#include "Kinetostat.h"
#include "ElasticTimeIntegrator.h"
// Other headers
#include <string>
namespace ATC {
// Forward declarations
class AtfShapeFunctionRestriction;
class AtfShapeFunctionMdProjection;
/**
* @class ATC_CouplingMomentum
* @brief A class for atom-continuum transfers & control involving mechanical motion
* (owned field/s: DISPLACEMENT, VELOCITY)
*/
class ATC_CouplingMomentum : public ATC_Coupling {
public:
// constructor
ATC_CouplingMomentum(std::string groupName,
double **& perAtomArray,
LAMMPS_NS::Fix * thisFix,
std::string matParamFile,
PhysicsType intrinsicModel,
ExtrinsicModelType extrinsicModel = NO_MODEL);
// destructor
virtual ~ATC_CouplingMomentum();
/** parser/modifier */
virtual bool modify(int narg, char **arg);
/** pre time integration */
virtual void initialize();
/** pre/post atomic force calculation in minimize */
virtual void min_pre_force();
virtual void min_post_force();
/** compute scalar for output - added energy */
virtual double compute_scalar(void);
/** compute vector for output */
virtual double compute_vector(int n);
double kinetic_energy(const IntegrationDomainType domain=FULL_DOMAIN); // const;
double potential_energy(const IntegrationDomainType domain=FULL_DOMAIN) const;
/** output routines */
virtual void output(void);
protected:
//---------------------------------------------------------------
/** initialization routines */
//---------------------------------------------------------------
/** constructs all data which is updated with time integration, i.e. fields */
//virtual void construct_time_integration_data();
/** set up data which is dependency managed */
virtual void construct_transfers();
/** physics specific filter initialization */
void init_filter();
// data
double refPE_;
/** mass matrix computed with atomic quadrature for KE output */
MASS_MATS Ma_;
};
};
#endif
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