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lammps/src/fix.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef LMP_FIX_H
#define LMP_FIX_H
#include "pointers.h"
namespace LAMMPS_NS {
class Fix : protected Pointers {
public:
static int instance_total; // # of Fix classes ever instantiated
char *id,*style;
int igroup,groupbit;
int restart_global; // 1 if Fix saves global state, 0 if not
int restart_peratom; // 1 if Fix saves peratom state, 0 if not
int restart_file; // 1 if Fix writes own restart file, 0 if not
int force_reneighbor; // 1 if Fix forces reneighboring, 0 if not
int box_change_size; // 1 if Fix changes box size, 0 if not
int box_change_shape; // 1 if Fix changes box shape, 0 if not
int box_change_domain; // 1 if Fix changes proc sub-domains, 0 if not
bigint next_reneighbor; // next timestep to force a reneighboring
int thermo_energy; // 1 if fix_modify enabled ThEng, 0 if not
int nevery; // how often to call an end_of_step fix
int rigid_flag; // 1 if Fix integrates rigid bodies, 0 if not
int peatom_flag; // 1 if Fix contributes per-atom eng, 0 if not
int virial_flag; // 1 if Fix contributes to virial, 0 if not
int no_change_box; // 1 if cannot swap ortho <-> triclinic
int time_integrate; // 1 if fix performs time integration, 0 if no
int time_depend; // 1 if requires continuous timestepping
int create_attribute; // 1 if fix stores attributes that need
// setting when a new atom is created
int restart_pbc; // 1 if fix moves atoms (except integrate)
// so write_restart must remap to PBC
int wd_header; // # of header values fix writes to data file
int wd_section; // # of sections fix writes to data file
int dynamic_group_allow; // 1 if can be used with dynamic group, else 0
int dof_flag; // 1 if has dof() method (not min_dof())
int special_alter_flag; // 1 if has special_alter() meth for spec lists
int enforce2d_flag; // 1 if has enforce2d method
int respa_level_support; // 1 if fix supports fix_modify respa
int respa_level; // which respa level to apply fix (1-Nrespa)
int scalar_flag; // 0/1 if compute_scalar() function exists
int vector_flag; // 0/1 if compute_vector() function exists
int array_flag; // 0/1 if compute_array() function exists
int size_vector; // length of global vector
int size_array_rows; // rows in global array
int size_array_cols; // columns in global array
int size_vector_variable; // 1 if vec length is unknown in advance
int size_array_rows_variable; // 1 if array rows is unknown in advance
int global_freq; // frequency s/v data is available at
int peratom_flag; // 0/1 if per-atom data is stored
int size_peratom_cols; // 0 = vector, N = columns in peratom array
int peratom_freq; // frequency per-atom data is available at
int local_flag; // 0/1 if local data is stored
int size_local_rows; // rows in local vector or array
int size_local_cols; // 0 = vector, N = columns in local array
int local_freq; // frequency local data is available at
int extscalar; // 0/1 if global scalar is intensive/extensive
int extvector; // 0/1/-1 if global vector is all int/ext/extlist
int *extlist; // list of 0/1 int/ext for each vec component
int extarray; // 0/1 if global array is intensive/extensive
double *vector_atom; // computed per-atom vector
double **array_atom; // computed per-atom array
double *vector_local; // computed local vector
double **array_local; // computed local array
int comm_forward; // size of forward communication (0 if none)
int comm_reverse; // size of reverse communication (0 if none)
int comm_border; // size of border communication (0 if none)
double virial[6]; // accumlated virial
double *eatom,**vatom; // accumulated per-atom energy/virial
int restart_reset; // 1 if restart just re-initialized fix
// KOKKOS host/device flag and data masks
ExecutionSpace execution_space;
unsigned int datamask_read,datamask_modify;
// USER-CUDA per-fix data masks
unsigned int datamask;
unsigned int datamask_ext;
Fix(class LAMMPS *, int, char **);
virtual ~Fix();
void modify_params(int, char **);
virtual int setmask() = 0;
virtual void post_constructor() {}
virtual void init() {}
virtual void init_list(int, class NeighList *) {}
virtual void setup(int) {}
virtual void setup_pre_exchange() {}
virtual void setup_pre_neighbor() {}
virtual void setup_pre_force(int) {}
virtual void min_setup(int) {}
virtual void initial_integrate(int) {}
virtual void post_integrate() {}
virtual void pre_exchange() {}
virtual void pre_neighbor() {}
virtual void pre_force(int) {}
virtual void pre_reverse(int,int) {}
virtual void post_force(int) {}
virtual void final_integrate() {}
virtual void end_of_step() {}
virtual void post_run() {}
virtual void write_restart(FILE *) {}
virtual void write_restart_file(char *) {}
virtual void restart(char *) {}
virtual void grow_arrays(int) {}
virtual void copy_arrays(int, int, int) {}
virtual void set_arrays(int) {}
virtual void update_arrays(int, int) {}
virtual void set_molecule(int, tagint, int, double *, double *, double *) {}
virtual void clear_bonus() {}
virtual int pack_border(int, int *, double *) {return 0;}
virtual int unpack_border(int, int, double *) {return 0;}
virtual int pack_exchange(int, double *) {return 0;}
virtual int unpack_exchange(int, double *) {return 0;}
virtual int pack_restart(int, double *) {return 0;}
virtual void unpack_restart(int, int) {}
virtual int size_restart(int) {return 0;}
virtual int maxsize_restart() {return 0;}
virtual void setup_pre_force_respa(int, int) {}
virtual void initial_integrate_respa(int, int, int) {}
virtual void post_integrate_respa(int, int) {}
virtual void pre_force_respa(int, int, int) {}
virtual void post_force_respa(int, int, int) {}
virtual void final_integrate_respa(int, int) {}
virtual void min_setup_pre_exchange() {}
virtual void min_setup_pre_neighbor() {}
virtual void min_setup_pre_force(int) {}
virtual void min_pre_exchange() {}
virtual void min_pre_neighbor() {}
virtual void min_pre_force(int) {}
virtual void min_post_force(int) {}
virtual double min_energy(double *) {return 0.0;}
virtual void min_store() {}
virtual void min_clearstore() {}
virtual void min_pushstore() {}
virtual void min_popstore() {}
virtual int min_reset_ref() {return 0;}
virtual void min_step(double, double *) {}
virtual double max_alpha(double *) {return 0.0;}
virtual int min_dof() {return 0;}
virtual int pack_forward_comm(int, int *, double *, int, int *) {return 0;}
virtual void unpack_forward_comm(int, int, double *) {}
virtual int pack_reverse_comm_size(int, int) {return 0;}
virtual int pack_reverse_comm(int, int, double *) {return 0;}
virtual void unpack_reverse_comm(int, int *, double *) {}
virtual double compute_scalar() {return 0.0;}
virtual double compute_vector(int) {return 0.0;}
virtual double compute_array(int,int) {return 0.0;}
virtual int dof(int) {return 0;}
virtual void deform(int) {}
virtual void reset_target(double) {}
virtual void reset_dt() {}
virtual void enforce2d() {}
virtual void read_data_header(char *) {}
virtual void read_data_section(char *, int, char *, tagint) {}
virtual bigint read_data_skip_lines(char *) {return 0;}
virtual void write_data_header(FILE *, int) {}
virtual void write_data_section_size(int, int &, int &) {}
virtual void write_data_section_pack(int, double **) {}
virtual void write_data_section_keyword(int, FILE *) {}
virtual void write_data_section(int, FILE *, int, double **, int) {}
virtual void zero_momentum() {}
virtual void zero_rotation() {}
virtual void rebuild_special() {}
virtual int image(int *&, double **&) {return 0;}
virtual int modify_param(int, char **) {return 0;}
virtual void *extract(const char *, int &) {return NULL;}
virtual double memory_usage() {return 0.0;}
virtual unsigned int data_mask() {return datamask;}
virtual unsigned int data_mask_ext() {return datamask_ext;}
protected:
int instance_me; // which Fix class instantiation I am
int evflag;
int eflag_either,eflag_global,eflag_atom;
int vflag_either,vflag_global,vflag_atom;
int maxeatom,maxvatom;
int copymode; // if set, do not deallocate during destruction
// required when classes are used as functors by Kokkos
void ev_setup(int, int);
void ev_tally(int, int *, double, double, double *);
void v_setup(int);
void v_tally(int, int *, double, double *);
// union data struct for packing 32-bit and 64-bit ints into double bufs
// see atom_vec.h for documentation
union ubuf {
double d;
int64_t i;
ubuf(double arg) : d(arg) {}
ubuf(int64_t arg) : i(arg) {}
ubuf(int arg) : i(arg) {}
};
};
namespace FixConst {
static const int INITIAL_INTEGRATE = 1<<0;
static const int POST_INTEGRATE = 1<<1;
static const int PRE_EXCHANGE = 1<<2;
static const int PRE_NEIGHBOR = 1<<3;
static const int PRE_FORCE = 1<<4;
static const int POST_FORCE = 1<<5;
static const int FINAL_INTEGRATE = 1<<6;
static const int END_OF_STEP = 1<<7;
static const int THERMO_ENERGY = 1<<8;
static const int INITIAL_INTEGRATE_RESPA = 1<<9;
static const int POST_INTEGRATE_RESPA = 1<<10;
static const int PRE_FORCE_RESPA = 1<<11;
static const int POST_FORCE_RESPA = 1<<12;
static const int FINAL_INTEGRATE_RESPA = 1<<13;
static const int MIN_PRE_EXCHANGE = 1<<14;
static const int MIN_PRE_NEIGHBOR = 1<<15;
static const int MIN_PRE_FORCE = 1<<16;
static const int MIN_POST_FORCE = 1<<17;
static const int MIN_ENERGY = 1<<18;
static const int POST_RUN = 1<<19;
static const int PRE_REVERSE = 1<<20;
static const int FIX_CONST_LAST = 1<<21;
}
}
#endif
/* ERROR/WARNING messages:
E: Fix ID must be alphanumeric or underscore characters
Self-explanatory.
E: Could not find fix group ID
A group ID used in the fix command does not exist.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
*/
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