Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/src/USER-ATC/fix_atc.h
970b0020d02dlammm-master-deprecated

Last Change
Raw File

fix_atc.h
View Options

#ifdef FIX_CLASS
FixStyle(atc,FixATC)
#else
#ifndef FIX_ATC_H
#define FIX_ATC_H
#include "fix.h"
#include "pointers.h" // access to lammps pointers
namespace ATC {
class ATC_Method;
}
namespace LAMMPS_NS {
class NeighList;
/**
* @class FixATC
* @brief Class for an atom-to-continuum (ATC) Lammps fix.
*/
class FixATC : public Fix {
public:
/** constructor & destructor */
FixATC(class LAMMPS *, int, char **);
~FixATC();
/** initialization functions */
void init();
void init_list(int id, NeighList *ptr) ;
void setup(int vflag);
void min_setup(int vflag);
/** setmask: tell LAMMPS which fix methods to call */
int setmask();
/** initial_integrate */
void initial_integrate(int vflag);
/** after first integrate phase */
void post_integrate();
/** final_integrate */
void final_integrate();
/** end of step for run or minimize */
void end_of_step();
/** pre_exchange is used to modify fix-specific data
and is called before domain->pbc() and comm->exchange(). */
void setup_pre_exchange();
void pre_exchange();
void min_setup_pre_exchange();
void min_pre_exchange();
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
/** pack_exchange called from atom_vec->pack_exchange()
and packs fix-specific data for a given real (local)
atom being sent to another processor. */
int pack_exchange(int, double *);
/** unpack_exchange called from atom_vec->unpack_exchange()
and unpacks fix-specific data for a given real (local)
atom received from another processor. */
int unpack_exchange(int, double *);
/** pack_comm called from comm->forward_comm_fix and
packs fix-specific data for a given ghost atom
from exchange with another proc */
int pack_forward_comm(int , int *, double *, int, int *);
/** unpack_comm called from comm->forward_comm_fix and
unpacks fix-specific data for a given ghost atom
from exchange with another proc */
void unpack_forward_comm(int, int, double *);
/** pre_neighbor is used to modify fix-specific data
and is called before neighbor list is built in
neighbor->build(). */
void pre_neighbor();
void setup_pre_neighbor();
void min_setup_pre_neighbor();
/** pre/post_force is used to modify fix-specific data
and is before/after the various force computations. */
void pre_force(int vflag);
void post_force(int vflag);
/** post_run is called after a run completes */
void post_run();
/** min_pre_force is called before forces are calculated in minimize */
void min_pre_force(int vflag);
/** min_post_force is called after forces are calculated in minimize */
void min_post_force(int vflag);
/** modify atc parameters (parser) */
int modify_param(int narg, char** arg);
/** calls ATC_Method to handle restarting/checkpointing */
/** these four methods are for writing per-atom quantities */
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
/** these two methods are for writing all other quantities */
void write_restart(FILE *);
void restart(char *);
/** accessor function for ATC_Method class pointer */
const ATC::ATC_Method* atc() { return atc_; }
protected:
LAMMPS * lammps_;
/** functions for "thermo" output */
virtual double compute_scalar() ;
virtual double compute_vector(int n) ;
virtual double compute_array(int irow, int icol) ;
double dtv,dtf;
ATC::ATC_Method *atc_;
};
}
#endif
#endif
c4science · Help