From fbf96b680bebd46dc36aadcee7063a5cf8ea5bfc Mon Sep 17 00:00:00 2001 From: Michael DeLyser <32076442+mdelyser@users.noreply.github.com> Date: Wed, 2 May 2018 11:29:41 -0400 Subject: [PATCH] Delete MOD_COMPUTE_H --- src/USER-BOCS/MOD_COMPUTE_H | 207 ------------------------------------ 1 file changed, 207 deletions(-) delete mode 100644 src/USER-BOCS/MOD_COMPUTE_H diff --git a/src/USER-BOCS/MOD_COMPUTE_H b/src/USER-BOCS/MOD_COMPUTE_H deleted file mode 100644 index 91bd09e288..0000000000 --- a/src/USER-BOCS/MOD_COMPUTE_H +++ /dev/null @@ -1,207 +0,0 @@ -/* -*- 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_COMPUTE_H -#define LMP_COMPUTE_H - -#include "pointers.h" - -namespace LAMMPS_NS { - -class Compute : protected Pointers { - public: - static int instance_total; // # of Compute classes ever instantiated - - char *id,*style; - int igroup,groupbit; - - double scalar; // computed global scalar - double *vector; // computed global vector - double **array; // computed global array - 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 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 peratom_flag; // 0/1 if compute_peratom() function exists - int size_peratom_cols; // 0 = vector, N = columns in peratom array - - int local_flag; // 0/1 if compute_local() function exists - int size_local_rows; // rows in local vector or array - int size_local_cols; // 0 = vector, N = columns in local array - - 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 all intensive/extensive - - int tempflag; // 1 if Compute can be used as temperature - // must have both compute_scalar, compute_vector - int pressflag; // 1 if Compute can be used as pressure (uses virial) - // must have both compute_scalar, compute_vector - int pressatomflag; // 1 if Compute calculates per-atom virial - int peflag; // 1 if Compute calculates PE (uses Force energies) - int peatomflag; // 1 if Compute calculates per-atom PE - int create_attribute; // 1 if compute stores attributes that need - // setting when a new atom is created - - int tempbias; // 0/1 if Compute temp includes self/extra bias - - int timeflag; // 1 if Compute stores list of timesteps it's called on - int ntime; // # of entries in time list - int maxtime; // max # of entries time list can hold - bigint *tlist; // list of timesteps the Compute is called on - - int invoked_flag; // non-zero if invoked or accessed this step, 0 if not - bigint invoked_scalar; // last timestep on which compute_scalar() was invoked - bigint invoked_vector; // ditto for compute_vector() - bigint invoked_array; // ditto for compute_array() - bigint invoked_peratom; // ditto for compute_peratom() - bigint invoked_local; // ditto for compute_local() - - double dof; // degrees-of-freedom for temperature - - int comm_forward; // size of forward communication (0 if none) - int comm_reverse; // size of reverse communication (0 if none) - int dynamic_group_allow; // 1 if can be used with dynamic group, else 0 - - // KOKKOS host/device flag and data masks - - ExecutionSpace execution_space; - unsigned int datamask_read,datamask_modify; - - int copymode; - - Compute(class LAMMPS *, int, char **); - virtual ~Compute(); - void modify_params(int, char **); - void reset_extra_dof(); - - virtual void init() = 0; - virtual void init_list(int, class NeighList *) {} - virtual void setup() {} - virtual double compute_scalar() {return 0.0;} - virtual void compute_vector() {} - virtual void compute_array() {} - virtual void compute_peratom() {} - virtual void compute_local() {} - virtual void set_arrays(int) {} - -// NJD MRD Adding these lines is the only modification needed for USER-BOCS - virtual void send_cg_info(int, int, double*, int, double) {} - virtual void send_cg_info(int, double **, int) {} - - 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(int, int, double *) {return 0;} - virtual void unpack_reverse_comm(int, int *, double *) {} - - virtual void dof_remove_pre() {} - virtual int dof_remove(int) {return 0;} - virtual void remove_bias(int, double *) {} - virtual void remove_bias_thr(int, double *, double *) {} - virtual void remove_bias_all() {} - virtual void reapply_bias_all() {} - virtual void restore_bias(int, double *) {} - virtual void restore_bias_thr(int, double *, double *) {} - virtual void restore_bias_all() {} - - virtual void reset_extra_compute_fix(const char *); - - virtual void lock_enable() {} - virtual void lock_disable() {} - virtual int lock_length() {return 0;} - virtual void lock(class Fix *, bigint, bigint) {} - virtual void unlock(class Fix *) {} - - virtual void refresh() {} - - void addstep(bigint); - int matchstep(bigint); - void clearstep(); - - virtual double memory_usage() {return 0.0;} - - virtual void pair_setup_callback(int, int) {} - virtual void pair_tally_callback(int, int, int, int, - double, double, double, - double, double, double) {} - - protected: - int instance_me; // which Compute class instantiation I am - - double natoms_temp; // # of atoms used for temperature calculation - double extra_dof; // extra DOF for temperature computes - int fix_dof; // DOF due to fixes - int dynamic; // recount atoms for temperature computes - int dynamic_user; // user request for temp compute to be dynamic - - double vbias[3]; // stored velocity bias for one atom - double **vbiasall; // stored velocity bias for all atoms - int maxbias; // size of vbiasall array - - inline int sbmask(int j) const { - return j >> SBBITS & 3; - } - - // 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) {} - }; - - // private methods - - void adjust_dof_fix(); -}; - -} - -#endif - -/* ERROR/WARNING messages: - -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. - -E: Compute ID must be alphanumeric or underscore characters - -Self-explanatory. - -E: Could not find compute group ID - -Self-explanatory. - -E: Compute does not allow an extra compute or fix to be reset - -This is an internal LAMMPS error. Please report it to the -developers. - -*/