339 lines
14 KiB
C++
339 lines
14 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifndef LMP_FIX_H
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#define LMP_FIX_H
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#include "pointers.h" // IWYU pragma: export
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namespace LAMMPS_NS {
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class Fix : protected Pointers {
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friend class Neighbor;
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public:
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static int instance_total; // # of Fix classes ever instantiated
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char *id, *style;
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int igroup, groupbit;
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int restart_global; // 1 if Fix saves global state, 0 if not
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int restart_peratom; // 1 if Fix saves peratom state, 0 if not
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int restart_file; // 1 if Fix writes own restart file, 0 if not
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int force_reneighbor; // 1 if Fix forces reneighboring, 0 if not
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int box_change; // >0 if Fix changes box size, shape, or sub-domains, 0 if not
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// clang-format off
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enum {
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NO_BOX_CHANGE = 0,
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BOX_CHANGE_ANY = 1 << 0,
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BOX_CHANGE_DOMAIN = 1 << 1,
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BOX_CHANGE_X = 1 << 2,
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BOX_CHANGE_Y = 1 << 3,
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BOX_CHANGE_Z = 1 << 4,
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BOX_CHANGE_YZ = 1 << 5,
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BOX_CHANGE_XZ = 1 << 6,
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BOX_CHANGE_XY = 1 << 7,
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BOX_CHANGE_SIZE = BOX_CHANGE_X | BOX_CHANGE_Y | BOX_CHANGE_Z,
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BOX_CHANGE_SHAPE = BOX_CHANGE_YZ | BOX_CHANGE_XZ | BOX_CHANGE_XY
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};
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// clang-format on
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bigint next_reneighbor; // next timestep to force a reneighboring
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int nevery; // how often to call an end_of_step fix
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int thermo_energy; // 1 if fix_modify energy enabled, 0 if not
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int thermo_virial; // 1 if fix_modify virial enabled, 0 if not
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int energy_global_flag; // 1 if contributes to global eng
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int energy_peratom_flag; // 1 if contributes to peratom eng
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int virial_global_flag; // 1 if contributes to global virial
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int virial_peratom_flag; // 1 if contributes to peratom virial
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int ecouple_flag; // 1 if thermostat fix outputs cumulative
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// reservoir energy via compute_scalar()
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int time_integrate; // 1 if performs time integration, 0 if no
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int rigid_flag; // 1 if integrates rigid bodies, 0 if not
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int no_change_box; // 1 if cannot swap ortho <-> triclinic
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int time_depend; // 1 if requires continuous timestepping
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int create_attribute; // 1 if fix stores attributes that need
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// setting when a new atom is created
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int restart_pbc; // 1 if fix moves atoms (except integrate)
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// so write_restart must remap to PBC
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int wd_header; // # of header values fix writes to data file
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int wd_section; // # of sections fix writes to data file
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int dynamic_group_allow; // 1 if can be used with dynamic group, else 0
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int dof_flag; // 1 if has dof() method (not min_dof())
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int special_alter_flag; // 1 if has special_alter() meth for spec lists
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int respa_level_support; // 1 if fix supports fix_modify respa
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int respa_level; // which respa level to apply fix (1-Nrespa)
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int maxexchange; // max # of per-atom values for Comm::exchange()
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int maxexchange_dynamic; // 1 if fix sets maxexchange dynamically
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int pre_exchange_migrate; // 1 if fix migrates atoms in pre_exchange()
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int stores_ids; // 1 if fix stores atom IDs
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int diam_flag; // 1 if fix may change partical diameter
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int scalar_flag; // 0/1 if compute_scalar() function exists
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int vector_flag; // 0/1 if compute_vector() function exists
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int array_flag; // 0/1 if compute_array() function exists
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int size_vector; // length of global vector
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int size_array_rows; // rows in global array
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int size_array_cols; // columns in global array
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int size_vector_variable; // 1 if vec length is unknown in advance
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int size_array_rows_variable; // 1 if array rows is unknown in advance
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int global_freq; // frequency s/v data is available at
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int peratom_flag; // 0/1 if per-atom data is stored
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int size_peratom_cols; // 0 = vector, N = columns in peratom array
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int peratom_freq; // frequency per-atom data is available at
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int local_flag; // 0/1 if local data is stored
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int size_local_rows; // rows in local vector or array
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int size_local_cols; // 0 = vector, N = columns in local array
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int local_freq; // frequency local data is available at
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int pergrid_flag; // 0/1 if per-grid data is stored
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int pergrid_freq; // frequency per-grid data is available at
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int extscalar; // 0/1 if global scalar is intensive/extensive
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int extvector; // 0/1/-1 if global vector is all int/ext/extlist
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int *extlist; // list of 0/1 int/ext for each vec component
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int extarray; // 0/1 if global array is intensive/extensive
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double *vector_atom; // computed per-atom vector
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double **array_atom; // computed per-atom array
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double *vector_local; // computed local vector
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double **array_local; // computed local array
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int comm_forward; // size of forward communication (0 if none)
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int comm_reverse; // size of reverse communication (0 if none)
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int comm_border; // size of border communication (0 if none)
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double virial[6]; // virial for this timestep
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double *eatom, **vatom; // per-atom energy/virial for this timestep
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double **cvatom; // per-atom centroid virial for this timestep
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int centroidstressflag; // centroid stress compared to two-body stress
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// CENTROID_SAME = same as two-body stress
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// CENTROID_AVAIL = different and implemented
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// CENTROID_NOTAVAIL = different, not yet implemented
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int restart_reset; // 1 if restart just re-initialized fix
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// KOKKOS flags and variables
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int kokkosable; // 1 if Kokkos fix
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int forward_comm_device; // 1 if forward comm on Device
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int exchange_comm_device; // 1 if exchange comm on Device
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int fuse_integrate_flag; // 1 if can fuse initial integrate with final integrate
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int sort_device; // 1 if sort on Device
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ExecutionSpace execution_space;
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unsigned int datamask_read, datamask_modify;
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Fix(class LAMMPS *, int, char **);
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~Fix() override;
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void modify_params(int, char **);
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virtual int setmask() = 0;
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virtual void post_constructor() {}
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virtual void init() {}
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void init_flags();
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virtual void init_list(int, class NeighList *) {}
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virtual void setup(int) {}
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virtual void setup_pre_exchange() {}
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virtual void setup_pre_neighbor() {}
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virtual void setup_post_neighbor() {}
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virtual void setup_pre_force(int) {}
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virtual void setup_pre_reverse(int, int) {}
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virtual void min_setup(int) {}
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virtual void initial_integrate(int) {}
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virtual void post_integrate() {}
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virtual void pre_exchange() {}
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virtual void pre_neighbor() {}
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virtual void post_neighbor() {}
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virtual void pre_force(int) {}
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virtual void pre_reverse(int, int) {}
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virtual void post_force(int) {}
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virtual void final_integrate() {}
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virtual void fused_integrate(int) {}
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virtual void end_of_step() {}
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virtual void post_run() {}
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virtual void write_restart(FILE *) {}
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virtual void write_restart_file(const char *) {}
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virtual void restart(char *) {}
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virtual void grow_arrays(int) {}
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virtual void copy_arrays(int, int, int) {}
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virtual void set_arrays(int) {}
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virtual void update_arrays(int, int) {}
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virtual void set_molecule(int, tagint, int, double *, double *, double *);
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virtual void clear_bonus() {}
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virtual int pack_border(int, int *, double *) { return 0; }
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virtual int unpack_border(int, int, double *) { return 0; }
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virtual int pack_exchange(int, double *) { return 0; }
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virtual int unpack_exchange(int, double *) { return 0; }
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virtual int pack_restart(int, double *) { return 0; }
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virtual void unpack_restart(int, int) {}
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virtual int size_restart(int) { return 0; }
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virtual int maxsize_restart() { return 0; }
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virtual void setup_pre_force_respa(int, int) {}
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virtual void initial_integrate_respa(int, int, int) {}
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virtual void post_integrate_respa(int, int) {}
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virtual void pre_force_respa(int, int, int) {}
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virtual void post_force_respa(int, int, int) {}
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virtual void final_integrate_respa(int, int) {}
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virtual void min_pre_exchange() {}
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virtual void min_pre_neighbor() {}
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virtual void min_post_neighbor() {}
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virtual void min_pre_force(int) {}
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virtual void min_pre_reverse(int, int) {}
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virtual void min_post_force(int) {}
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virtual double min_energy(double *) { return 0.0; }
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virtual void min_store() {}
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virtual void min_clearstore() {}
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virtual void min_pushstore() {}
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virtual void min_popstore() {}
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virtual int min_reset_ref() { return 0; }
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virtual void min_step(double, double *) {}
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virtual double max_alpha(double *) { return 0.0; }
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virtual int min_dof() { return 0; }
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virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; }
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virtual void unpack_forward_comm(int, int, double *) {}
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virtual int pack_reverse_comm_size(int, int) { return 0; }
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virtual int pack_reverse_comm(int, int, double *) { return 0; }
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virtual void unpack_reverse_comm(int, int *, double *) {}
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virtual void reset_grid() {};
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virtual void pack_forward_grid(int, void *, int, int *) {};
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virtual void unpack_forward_grid(int, void *, int, int *) {};
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virtual void pack_reverse_grid(int, void *, int, int *) {};
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virtual void unpack_reverse_grid(int, void *, int, int *) {};
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virtual void pack_remap_grid(int, void *, int, int *) {};
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virtual void unpack_remap_grid(int, void *, int, int *) {};
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virtual int unpack_read_grid(int, char *) { return 0; };
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virtual void pack_write_grid(int, void *) {};
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virtual void unpack_write_grid(int, void *, int *) {};
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virtual int get_grid_by_name(const std::string &, int &) { return -1; };
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virtual void *get_grid_by_index(int) { return nullptr; };
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virtual int get_griddata_by_name(int, const std::string &, int &) { return -1; };
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virtual void *get_griddata_by_index(int) { return nullptr; };
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virtual double compute_scalar() { return 0.0; }
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virtual double compute_vector(int) { return 0.0; }
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virtual double compute_array(int, int) { return 0.0; }
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virtual bigint dof(int) { return 0; }
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virtual void deform(int) {}
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virtual void reset_target(double) {}
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virtual void reset_dt() {}
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virtual void read_data_header(char *) {}
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virtual void read_data_section(char *, int, char *, tagint) {}
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virtual bigint read_data_skip_lines(char *) { return 0; }
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virtual void write_data_header(FILE *, int) {}
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virtual void write_data_section_size(int, int &, int &) {}
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virtual void write_data_section_pack(int, double **) {}
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virtual void write_data_section_keyword(int, FILE *) {}
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virtual void write_data_section(int, FILE *, int, double **, int) {}
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virtual void zero_momentum() {}
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virtual void zero_rotation() {}
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virtual void rebuild_special() {}
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virtual int image(int *&, double **&) { return 0; }
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virtual int modify_param(int, char **) { return 0; }
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virtual void *extract(const char *, int &) { return nullptr; }
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virtual double memory_usage() { return 0.0; }
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void set_copymode(int value) { copymode = value; }
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protected:
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int instance_me; // which Fix class instantiation I am
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int evflag;
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int eflag_either, eflag_global, eflag_atom;
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int vflag_either, vflag_global, vflag_atom, cvflag_atom;
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int maxeatom, maxvatom, maxcvatom;
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int copymode; // if set, do not deallocate during destruction
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// required when classes are used as functors by Kokkos
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int dynamic; // recount atoms for temperature computes
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void ev_init(int eflag, int vflag)
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{
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if ((eflag && thermo_energy) || (vflag && thermo_virial))
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ev_setup(eflag, vflag);
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else
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evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom =
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cvflag_atom = 0;
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}
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void ev_setup(int, int);
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void ev_tally(int, int *, double, double, double *);
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void v_init(int vflag)
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{
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if (vflag && thermo_virial)
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v_setup(vflag);
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else
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evflag = vflag_either = vflag_global = vflag_atom = cvflag_atom = 0;
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}
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void v_setup(int);
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void v_tally(int, int *, double, double *);
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void v_tally(int, int *, double, double *, int, int, int[][2], double *, double[][3]);
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void v_tally(int, int *, double, double *, double[][3], double[][3], double[]);
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void v_tally(int, double *);
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void v_tally(int, int, double);
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};
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namespace FixConst {
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enum {
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INITIAL_INTEGRATE = 1 << 0,
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POST_INTEGRATE = 1 << 1,
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PRE_EXCHANGE = 1 << 2,
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PRE_NEIGHBOR = 1 << 3,
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POST_NEIGHBOR = 1 << 4,
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PRE_FORCE = 1 << 5,
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PRE_REVERSE = 1 << 6,
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POST_FORCE = 1 << 7,
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FINAL_INTEGRATE = 1 << 8,
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END_OF_STEP = 1 << 9,
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POST_RUN = 1 << 10,
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INITIAL_INTEGRATE_RESPA = 1 << 11,
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POST_INTEGRATE_RESPA = 1 << 12,
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PRE_FORCE_RESPA = 1 << 13,
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POST_FORCE_RESPA = 1 << 14,
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FINAL_INTEGRATE_RESPA = 1 << 15,
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MIN_PRE_EXCHANGE = 1 << 16,
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MIN_PRE_NEIGHBOR = 1 << 17,
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MIN_POST_NEIGHBOR = 1 << 18,
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MIN_PRE_FORCE = 1 << 19,
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MIN_PRE_REVERSE = 1 << 20,
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MIN_POST_FORCE = 1 << 21,
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MIN_ENERGY = 1 << 22
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};
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}
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} // namespace LAMMPS_NS
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#endif
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