reformat pair style kim to LAMMPS style and add some existing simiulator model code (non-functional)
This commit is contained in:
Axel Kohlmeyer
1335
src/KIM/pair_kim.cpp
1335
src/KIM/pair_kim.cpp
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@ -12,7 +12,7 @@
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing authors: Ryan S. Elliott (UMinn)
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Contributing authors: Ryan S. Elliott (UMinn), Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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@ -65,110 +65,115 @@ PairStyle(kim,PairKIM)
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// includes from KIM & LAMMPS
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class KIM_API_model;
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#include "pair.h"
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extern "C" {
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#include "KIM_SimulatorHeaders.h"
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}
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#include "KIM_SimulatorModel.hpp"
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#include <sstream>
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namespace LAMMPS_NS {
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class PairKIM : public Pair {
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public:
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PairKIM(class LAMMPS*);
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~PairKIM();
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class PairKIM : public Pair {
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public:
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PairKIM(class LAMMPS*);
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~PairKIM();
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// LAMMPS Pair class virtual function prototypes
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virtual void compute(int, int);
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virtual void settings(int, char**);
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virtual void coeff(int, char**);
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virtual void init_style();
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virtual void init_list(int id, NeighList *ptr);
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virtual double init_one(int, int);
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virtual int pack_reverse_comm(int, int, double*);
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virtual void unpack_reverse_comm(int, int*, double*);
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virtual double memory_usage();
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// LAMMPS Pair class virtual function prototypes
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virtual void compute(int, int);
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virtual void settings(int, char**);
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virtual void coeff(int, char**);
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virtual void init_style();
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virtual void init_list(int id, NeighList *ptr);
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virtual double init_one(int, int);
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virtual int pack_reverse_comm(int, int, double*);
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virtual void unpack_reverse_comm(int, int*, double*);
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virtual double memory_usage();
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protected:
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// (nearly) all bool flags are not initialized in constructor, but set
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// explicitly in the indicated function. All other data members are
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// initialized in constructor
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int settings_call_count;
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int init_style_call_count;
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protected:
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// (nearly) all bool flags are not initialized in constructor, but set
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// explicitly in the indicated function. All other data members are
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// initialized in constructor
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int settings_call_count;
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int init_style_call_count;
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// values set in settings()
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char* kim_modelname;
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// values set in settings()
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char* kim_modelname;
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// values set in coeff()
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// values set in coeff()
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// values set in allocate(), called by coeff()
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virtual void allocate();
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int* lmps_map_species_to_unique;
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// values set in allocate(), called by coeff()
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virtual void allocate();
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int* lmps_map_species_to_unique;
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// values set in coeff(), after calling allocate()
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char** lmps_unique_elements; // names of unique elements given
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// in pair_coeff command
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int lmps_num_unique_elements;
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// values set in coeff(), after calling allocate()
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char** lmps_unique_elements; // names of unique elements given
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// in pair_coeff command
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int lmps_num_unique_elements;
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// values set in set_lmps_flags(), called from init_style()
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bool lmps_using_newton;
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bool lmps_using_molecular;
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enum unit_sys {REAL, METAL, SI, CGS, ELECTRON};
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unit_sys lmps_units;
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KIM_LengthUnit lengthUnit;
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KIM_EnergyUnit energyUnit;
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KIM_ChargeUnit chargeUnit;
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KIM_TemperatureUnit temperatureUnit;
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KIM_TimeUnit timeUnit;
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// values set in set_lmps_flags(), called from init_style()
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bool lmps_using_newton;
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bool lmps_using_molecular;
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enum unit_sys {REAL, METAL, SI, CGS, ELECTRON};
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unit_sys lmps_units;
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KIM_LengthUnit lengthUnit;
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KIM_EnergyUnit energyUnit;
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KIM_ChargeUnit chargeUnit;
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KIM_TemperatureUnit temperatureUnit;
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KIM_TimeUnit timeUnit;
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KIM::SimulatorModel * simulatorModel;
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KIM_Model * pkim;
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KIM_ComputeArguments * pargs;
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KIM::SimulatorModel * simulatorModel;
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KIM_Model * pkim;
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KIM_ComputeArguments * pargs;
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// values set in set_kim_model_has_flags(), called by kim_init()
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KIM_SupportStatus kim_model_support_for_energy;
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KIM_SupportStatus kim_model_support_for_forces;
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KIM_SupportStatus kim_model_support_for_particleEnergy;
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KIM_SupportStatus kim_model_support_for_particleVirial;
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// values set in set_kim_model_has_flags(), called by kim_init()
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KIM_SupportStatus kim_model_support_for_energy;
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KIM_SupportStatus kim_model_support_for_forces;
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KIM_SupportStatus kim_model_support_for_particleEnergy;
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KIM_SupportStatus kim_model_support_for_particleVirial;
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// values set in kim_init()
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bool kim_init_ok;
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int lmps_local_tot_num_atoms;
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double kim_global_influence_distance; // KIM Model cutoff value
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int kim_number_of_neighbor_lists;
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double const * kim_cutoff_values;
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int const * modelWillNotRequestNeighborsOfNoncontributingParticles;
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class NeighList ** neighborLists;
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// values set in kim_init()
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bool kim_init_ok;
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int lmps_local_tot_num_atoms;
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double kim_global_influence_distance; // KIM Model cutoff value
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int kim_number_of_neighbor_lists;
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double const * kim_cutoff_values;
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int const * modelWillNotRequestNeighborsOfNoncontributingParticles;
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class NeighList ** neighborLists;
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// values set in init_style()
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bool kim_particle_codes_ok;
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int *kim_particle_codes;
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// values set in init_style()
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bool kim_particle_codes_ok;
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int *kim_particle_codes;
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// values set in compute()
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int lmps_maxalloc; // max allocated memory value
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int* kim_particleSpecies; // array of KIM particle species
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int* kim_particleContributing; // array of KIM particle contributing
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int* lmps_stripped_neigh_list; // neighbors of one atom, used when LAMMPS
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// is in molecular mode
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int** lmps_stripped_neigh_ptr; // pointer into lists
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// values set in compute()
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int lmps_maxalloc; // max allocated memory value
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int* kim_particleSpecies; // array of KIM particle species
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int* kim_particleContributing; // array of KIM particle contributing
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int* lmps_stripped_neigh_list; // neighbors of one atom, used when LAMMPS
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// is in molecular mode
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int** lmps_stripped_neigh_ptr; // pointer into lists
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// KIM specific helper functions
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virtual void set_contributing();
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virtual void kim_init();
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virtual void kim_free();
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virtual void set_argument_pointers();
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virtual void set_lmps_flags();
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virtual void set_kim_model_has_flags();
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virtual int check_for_routine_compatibility();
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// static methods used as callbacks from KIM
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static int get_neigh(
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void const * const dataObject,
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int const numberOfCutoffs, double const * const cutoffs,
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int const neighborListIndex, int const particleNumber,
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int * const numberOfNeighbors,
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int const ** const neighborsOfParticle);
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};
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// LAMMPS Simulator model support
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Pair *simulator_class;
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char *simulator_style;
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virtual void simulator_init();
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virtual void simulator_free();
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// KIM specific helper functions
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virtual void set_contributing();
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virtual void kim_init();
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virtual void kim_free();
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virtual void set_argument_pointers();
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virtual void set_lmps_flags();
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virtual void set_kim_model_has_flags();
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virtual int check_for_routine_compatibility();
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// static methods used as callbacks from KIM
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static int get_neigh(
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void const * const dataObject,
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int const numberOfCutoffs, double const * const cutoffs,
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int const neighborListIndex, int const particleNumber,
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int * const numberOfNeighbors,
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int const ** const neighborsOfParticle);
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};
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}
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#endif
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