d77ab2f96a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10638 f3b2605a-c512-4ea7-a41b-209d697bcdaa
135 lines
4.2 KiB
C++
135 lines
4.2 KiB
C++
#ifndef ATC_COUPLING_MOMENTUM_H
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#define ATC_COUPLING_MOMENTUM_H
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/** owned field/s: DISPLACEMENT, VELOCITY */
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// ATC headers
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#include "ATC_Coupling.h"
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#include "Kinetostat.h"
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#include "ElasticTimeIntegrator.h"
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// Other headers
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#include <string>
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namespace ATC {
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// Forward declarations
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class AtfShapeFunctionRestriction;
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class AtfShapeFunctionMdProjection;
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/**
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* @class ATC_CouplingMomentum
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* @brief A class for atom-continuum transfers & control involving mechanical motion
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* (owned field/s: DISPLACEMENT, VELOCITY)
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*/
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class ATC_CouplingMomentum : public ATC_Coupling {
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public:
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// constructor
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ATC_CouplingMomentum(std::string groupName,
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double **& perAtomArray,
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LAMMPS_NS::Fix * thisFix,
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std::string matParamFile,
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PhysicsType intrinsicModel,
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ExtrinsicModelType extrinsicModel = NO_MODEL);
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// destructor
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virtual ~ATC_CouplingMomentum();
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/** parser/modifier */
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virtual bool modify(int narg, char **arg);
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/** pre time integration */
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virtual void initialize();
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/** flags whether a methods reset is required */
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virtual bool reset_methods() const {
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bool resetMethods = ATC_Method::reset_methods() ||atomicRegulator_->need_reset();
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_ctiIt_ = timeIntegrators_.find(VELOCITY);
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if (_ctiIt_ == timeIntegrators_.end()) return resetMethods;
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return resetMethods || (_ctiIt_->second)->need_reset();
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};
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/** post time integration */
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virtual void finish();
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#ifdef OBSOLETE
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/** first time, after atomic velocity but before position integration */
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virtual void mid_init_integrate();
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/** first time, after atomic integration */
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virtual void post_init_integrate();
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#endif
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/** second time, before atomic integration */
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virtual void pre_final_integrate();
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/** second time, after atomic integration */
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virtual void post_final_integrate();
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/** pre/post atomic force calculation in minimize */
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virtual void min_pre_force();
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virtual void min_post_force();
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/** compute scalar for output - added energy */
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virtual double compute_scalar(void);
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/** compute vector for output */
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virtual double compute_vector(int n);
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double kinetic_energy(const IntegrationDomainType domain=FULL_DOMAIN); // const;
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double potential_energy(const IntegrationDomainType domain=FULL_DOMAIN) const;
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/** output routines */
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virtual void output(void);
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/** set up atom to material identification */
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virtual void reset_atom_materials();
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protected:
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//---------------------------------------------------------------
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/** initialization routines */
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//---------------------------------------------------------------
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/** constructs all data which is updated with time integration, i.e. fields */
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//virtual void construct_time_integration_data();
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/** create methods, e.g. time integrators, filters */
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virtual void construct_methods();
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/** set up data which is dependency managed */
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virtual void construct_transfers();
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/** adds resetting of any kinetostat arrays associated with local atom count */
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virtual void reset_nlocal();
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/** compute the mass matrix components coming from MD integration */
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virtual void compute_md_mass_matrix(FieldName thisField,
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DIAG_MAT & massMats);
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/** operator to compute the mass matrix for the momentum equation from MD integration */
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AtfShapeFunctionRestriction * nodalAtomicMass_;
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/** operator to compute the dimensionless mass matrix from MD integration */
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AtfShapeFunctionRestriction * nodalAtomicCount_;
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/** physics specific filter initialization */
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void init_filter();
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/** field mask for velocity integration */
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Array2D<bool> velocityMask_;
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// Add in fields for restarting
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virtual void read_restart_data(std::string fileName_, RESTART_LIST & data);
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virtual void write_restart_data(std::string fileName_, RESTART_LIST & data);
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void pack_elastic_fields(RESTART_LIST & data);
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// data
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double refPE_;
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/** mass matrix computed with atomic quadrature for KE output */
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MASS_MATS Ma_;
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};
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};
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#endif
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