Completing pair and fix
This commit is contained in:
Joel Clemmer
10
src/dump.cpp
10
src/dump.cpp
@ -83,6 +83,7 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
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unit_flag = 0;
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unit_count = 0;
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delay_flag = 0;
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write_header_flag = 1;
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maxfiles = -1;
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numfiles = 0;
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@ -377,7 +378,7 @@ void Dump::write()
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if (multiproc)
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MPI_Allreduce(&bnme,&nheader,1,MPI_LMP_BIGINT,MPI_SUM,clustercomm);
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if (filewriter) write_header(nheader);
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if (filewriter && write_header_flag) write_header(nheader);
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// insure buf is sized for packing and communicating
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// use nmax to insure filewriter proc can receive info from others
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@ -931,6 +932,13 @@ void Dump::modify_params(int narg, char **arg)
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else delay_flag = 0;
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iarg += 2;
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} else if (strcmp(arg[iarg],"header") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
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if (strcmp(arg[iarg+1],"yes") == 0) write_header_flag = 1;
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else if (strcmp(arg[iarg+1],"no") == 0) write_header_flag = 0;
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else error->all(FLERR,"Illegal dump_modify command");
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iarg += 2;
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} else if (strcmp(arg[iarg],"every") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
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int idump;
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@ -79,6 +79,7 @@ class Dump : protected Pointers {
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int unit_flag; // 1 if dump should contain unit information
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int unit_count; // # of times the unit information was written
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int delay_flag; // 1 if delay output until delaystep
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int write_header_flag; // 1 if write header, 0 if not
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bigint delaystep;
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int refreshflag; // 1 if dump_modify refresh specified
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@ -12,7 +12,7 @@
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------------------------------------------------------------------------- */
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#include <string.h>
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#include "fix_pair_tracking.h"
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#include "fix_pair_tracker.h"
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#include "pair_tracker.h"
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#include "atom.h"
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#include "atom_vec.h"
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@ -34,15 +34,15 @@ using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixPairTracking::FixPairTracking(LAMMPS *lmp, int narg, char **arg) :
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FixPairTracker::FixPairTracker(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg),
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nvalues(0),
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array(NULL), vector(NULL), pack_choice(NULL)
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{
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if (narg < 3) error->all(FLERR,"Illegal fix pair/tracker command");
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store_flag = 0;
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local_flag = 1;
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nvalues = narg - 4;
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tmin = -1;
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nevery = utils::inumeric(FLERR,arg[3],false,lmp);
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if (nevery <= 0) error->all(FLERR,"Illegal fix pair/tracker command");
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@ -52,45 +52,45 @@ FixPairTracking::FixPairTracking(LAMMPS *lmp, int narg, char **arg) :
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pack_choice = new FnPtrPack[nvalues];
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int i;
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for (int iarg = 4; iarg < narg; iarg++) {
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i = iarg - 4;
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int iarg = 4;
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int i = 0;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"id1") == 0) {
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pack_choice[i] = &FixPairTracking::pack_id1;
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pack_choice[i] = &FixPairTracker::pack_id1;
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} else if (strcmp(arg[iarg],"id2") == 0) {
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pack_choice[i] = &FixPairTracking::pack_id2;
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pack_choice[i] = &FixPairTracker::pack_id2;
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} else if (strcmp(arg[iarg],"time/created") == 0) {
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pack_choice[i] = &FixPairTracking::pack_time_created;
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pack_choice[i] = &FixPairTracker::pack_time_created;
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} else if (strcmp(arg[iarg],"time/broken") == 0) {
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pack_choice[i] = &FixPairTracking::pack_time_broken;
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pack_choice[i] = &FixPairTracker::pack_time_broken;
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} else if (strcmp(arg[iarg],"time/total") == 0) {
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pack_choice[i] = &FixPairTracking::pack_time_total;
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pack_choice[i] = &FixPairTracker::pack_time_total;
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} else if (strcmp(arg[iarg],"x") == 0) {
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pack_choice[i] = &FixPairTracking::pack_x;
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pack_choice[i] = &FixPairTracker::pack_x;
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} else if (strcmp(arg[iarg],"y") == 0) {
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pack_choice[i] = &FixPairTracking::pack_y;
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pack_choice[i] = &FixPairTracker::pack_y;
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} else if (strcmp(arg[iarg],"z") == 0) {
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pack_choice[i] = &FixPairTracking::pack_z;
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} else if (strcmp(arg[iarg],"xstore") == 0) {
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pack_choice[i] = &FixPairTracking::pack_xstore;
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store_flag = 1;
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} else if (strcmp(arg[iarg],"ystore") == 0) {
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pack_choice[i] = &FixPairTracking::pack_ystore;
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store_flag = 1;
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} else if (strcmp(arg[iarg],"zstore") == 0) {
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pack_choice[i] = &FixPairTracking::pack_zstore;
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store_flag = 1;
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pack_choice[i] = &FixPairTracker::pack_z;
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} else if (strcmp(arg[iarg],"rmin") == 0) {
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pack_choice[i] = &FixPairTracking::pack_rmin;
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pack_choice[i] = &FixPairTracker::pack_rmin;
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} else if (strcmp(arg[iarg],"rave") == 0) {
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pack_choice[i] = &FixPairTracking::pack_rave;
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pack_choice[i] = &FixPairTracker::pack_rave;
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} else if (strcmp(arg[iarg],"tmin") == 0) {
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if (iarg + 1 >= narg) error->all(FLERR, "Invalid keyword in fix pair/tracker command");
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tmin = utils::numeric(FLERR,arg[iarg+1],false,lmp);
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i -= 1;
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nvalues -= 2;
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iarg ++;
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} else error->all(FLERR, "Invalid keyword in fix pair/tracker command");
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iarg ++;
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i ++;
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}
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nmax = 0;
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@ -101,13 +101,8 @@ FixPairTracking::FixPairTracking(LAMMPS *lmp, int narg, char **arg) :
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/* ---------------------------------------------------------------------- */
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FixPairTracking::~FixPairTracking()
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FixPairTracker::~FixPairTracker()
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{
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if (modify->nfix & store_flag == 1) {
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modify->delete_fix(id_fix);
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delete [] id_fix;
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}
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delete [] pack_choice;
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memory->destroy(vector);
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@ -116,7 +111,7 @@ FixPairTracking::~FixPairTracking()
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/* ---------------------------------------------------------------------- */
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int FixPairTracking::setmask()
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int FixPairTracker::setmask()
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{
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int mask = 0;
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mask |= POST_FORCE;
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@ -125,93 +120,7 @@ int FixPairTracking::setmask()
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::post_constructor()
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{
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//If use stored x,y,z values, use store property (can transfer to ghost atoms) to store positions
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if(store_flag == 1){
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lx = domain->xprd;
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ly = domain->yprd;
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lz = domain->zprd;
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int nn = strlen(id) + strlen("_FIX_PROP_ATOM") + 1;
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id_property_fix = new char[nn];
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strcpy(id_property_fix,id);
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strcat(id_property_fix,"_FIX_PROP_ATOM");
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int ifix = modify->find_fix(id_property_fix);
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if (ifix < 0) {
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int n_x = strlen(id) + 4;
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char * lab1 = new char[n_x];
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strcpy(lab1, "d_x");
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strcat(lab1, id);
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char * lab2 = new char[n_x];
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strcpy(lab2, "d_y");
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strcat(lab2, id);
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char * lab3 = new char[n_x];
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strcpy(lab3, "d_z");
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strcat(lab3, id);
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char **newarg = new char*[8];
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newarg[0] = id_property_fix;
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newarg[1] = group->names[igroup];
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newarg[2] = (char *) "property/atom";
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newarg[3] = (char *) lab1;
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newarg[4] = (char *) lab2;
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newarg[5] = (char *) lab3;
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newarg[6] = (char *) "ghost";
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newarg[7] = (char *) "yes";
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modify->add_fix(8,newarg);
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//Needs ghost atoms to calculate CoM
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int type_flag;
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int col_flag;
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strcpy(lab1, "x");
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strcat(lab1, id);
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strcpy(lab2, "y");
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strcat(lab2, id);
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strcpy(lab3, "z");
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strcat(lab3, id);
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index_x = atom->find_custom(lab1, type_flag, col_flag);
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index_y = atom->find_custom(lab2, type_flag, col_flag);
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index_z = atom->find_custom(lab3, type_flag, col_flag);
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delete [] newarg;
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delete [] lab1;
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delete [] lab2;
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delete [] lab3;
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}
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ifix = modify->find_fix(id_fix);
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if (ifix < 0) error->all(FLERR,"Could not find fix ID for fix broken/bond");
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if (modify->fix[ifix]->restart_reset) {
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modify->fix[ifix]->restart_reset = 0;
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} else {
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double *xi = atom->dvector[index_x];
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double *yi = atom->dvector[index_y];
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double *zi = atom->dvector[index_z];
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double **xs = atom->x;
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int nlocal = atom->nlocal;
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for (int i = 0; i < nlocal; i++) {
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xi[i] = xs[i][0];
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yi[i] = xs[i][1];
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zi[i] = xs[i][2];
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}
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::init()
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void FixPairTracker::init()
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{
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// Set size of array/vector
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ncount = 0;
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@ -223,30 +132,34 @@ void FixPairTracking::init()
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::lost_contact(int i, int j, double n, double rs, double rm)
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void FixPairTracker::lost_contact(int i, int j, double n, double rs, double rm)
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{
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if (ncount == nmax) reallocate(ncount);
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if (update->ntimestep-n > tmin) {
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if (ncount == nmax) reallocate(ncount);
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index_i = i;
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index_j = j;
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rmin = rm;
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rave = ra;
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ntimestep = n;
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index_i = i;
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index_j = j;
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// fill vector or array with local values
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if (nvalues == 1) {
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(this->*pack_choice[0])(0);
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} else {
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for (int n = 0; n < nvalues; n++)
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(this->*pack_choice[n])(n);
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rmin = rm;
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rsum = rs;
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ntimestep = n;
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// fill vector or array with local values
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if (nvalues == 1) {
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(this->*pack_choice[0])(0);
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} else {
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for (int k = 0; k < nvalues; k++) {
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(this->*pack_choice[k])(k);
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}
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}
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ncount += 1;
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}
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ncount += 1;
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}
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::post_force(int /*vflag*/)
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void FixPairTracker::post_force(int /*vflag*/)
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{
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if (update->ntimestep % nevery == 0) {
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size_local_rows = ncount;
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@ -257,7 +170,7 @@ void FixPairTracking::post_force(int /*vflag*/)
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::reallocate(int n)
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void FixPairTracker::reallocate(int n)
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{
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// grow vector or array
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while (nmax <= n) nmax += DELTA;
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@ -275,7 +188,7 @@ void FixPairTracking::reallocate(int n)
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memory usage of local data
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------------------------------------------------------------------------- */
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double FixPairTracking::memory_usage()
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double FixPairTracker::memory_usage()
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{
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double bytes = nmax*nvalues * sizeof(double);
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bytes += nmax*2 * sizeof(int);
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@ -290,7 +203,7 @@ double FixPairTracking::memory_usage()
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::pack_time_created(int n)
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void FixPairTracker::pack_time_created(int n)
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{
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if (nvalues == 1)
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vector[ncount] = ntimestep;
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@ -300,7 +213,7 @@ void FixPairTracking::pack_time_created(int n)
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::pack_time_broken(int n)
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void FixPairTracker::pack_time_broken(int n)
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{
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if (nvalues == 1)
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vector[ncount] = update->ntimestep;
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@ -310,7 +223,7 @@ void FixPairTracking::pack_time_broken(int n)
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::pack_time_total(int n)
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void FixPairTracker::pack_time_total(int n)
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{
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if (nvalues == 1)
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vector[ncount] = update->ntimestep-ntimestep;
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@ -321,7 +234,7 @@ void FixPairTracking::pack_time_total(int n)
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::pack_id1(int n)
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void FixPairTracker::pack_id1(int n)
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{
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tagint *tag = atom->tag;
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@ -333,7 +246,7 @@ void FixPairTracking::pack_id1(int n)
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::pack_id2(int n)
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void FixPairTracker::pack_id2(int n)
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{
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tagint *tag = atom->tag;
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@ -345,7 +258,7 @@ void FixPairTracking::pack_id2(int n)
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::pack_x(int n)
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void FixPairTracker::pack_x(int n)
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{
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double lx_new = domain->xprd;
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double **x = atom->x;
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@ -359,7 +272,7 @@ void FixPairTracking::pack_x(int n)
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::pack_y(int n)
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void FixPairTracker::pack_y(int n)
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{
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double lx_new = domain->yprd;
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double **x = atom->x;
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@ -373,7 +286,7 @@ void FixPairTracking::pack_y(int n)
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::pack_z(int n)
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void FixPairTracker::pack_z(int n)
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{
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double lx_new = domain->zprd;
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double **x = atom->x;
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@ -384,48 +297,9 @@ void FixPairTracking::pack_z(int n)
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array[ncount][n] = (x[index_i][2] + x[index_j][2])/2;
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}
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::pack_xstore(int n)
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{
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double *x = atom->dvector[index_x];
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if (nvalues == 1)
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vector[ncount] = (x[index_i] + x[index_j])/2;
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else
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array[ncount][n] = (x[index_i] + x[index_j])/2;
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}
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::pack_ystore(int n)
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{
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double *y = atom->dvector[index_y];
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if (nvalues == 1)
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vector[ncount] = (y[index_i] + y[index_j])/2;
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else
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array[ncount][n] = (y[index_i] + y[index_j])/2;
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}
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::pack_zstore(int n)
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{
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double *z = atom->dvector[index_z];
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if (nvalues == 1)
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vector[ncount] = (z[index_i] + z[index_j])/2;
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else
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array[ncount][n] = (z[index_i] + z[index_j])/2;
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}
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::pack_rmin(int n)
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void FixPairTracker::pack_rmin(int n)
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{
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if (nvalues == 1)
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vector[ncount] = rmin;
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@ -435,7 +309,7 @@ void FixPairTracking::pack_rmin(int n)
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/* ---------------------------------------------------------------------- */
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void FixPairTracking::pack_rave(int n)
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void FixPairTracker::pack_rave(int n)
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{
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if (nvalues == 1)
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vector[ncount] = rsum/(update->ntimestep-ntimestep);
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@ -13,7 +13,7 @@
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#ifdef FIX_CLASS
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FixStyle(pair/tracking,FixPairTracking)
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FixStyle(pair/tracker,FixPairTracker)
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||||
#else
|
||||
|
||||
@ -24,12 +24,11 @@ FixStyle(pair/tracking,FixPairTracking)
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class FixPairTracking : public Fix {
|
||||
class FixPairTracker : public Fix {
|
||||
public:
|
||||
FixPairTracking(class LAMMPS *, int, char **);
|
||||
~FixPairTracking();
|
||||
FixPairTracker(class LAMMPS *, int, char **);
|
||||
~FixPairTracker();
|
||||
int setmask();
|
||||
void post_constructor();
|
||||
void init();
|
||||
void post_force(int);
|
||||
double memory_usage();
|
||||
@ -37,9 +36,10 @@ class FixPairTracking : public Fix {
|
||||
|
||||
private:
|
||||
int nvalues, never;
|
||||
int nmax;
|
||||
int nmax, tmin;
|
||||
int store_flag;
|
||||
int index_i, index_j;
|
||||
double rmin, rsum, ntimestep;
|
||||
|
||||
double *vector;
|
||||
double **array;
|
||||
@ -66,15 +66,9 @@ class FixPairTracking : public Fix {
|
||||
void pack_y(int);
|
||||
void pack_z(int);
|
||||
|
||||
void pack_xstore(int);
|
||||
void pack_ystore(int);
|
||||
void pack_zstore(int);
|
||||
|
||||
void pack_rmin(int);
|
||||
void pack_rave(int);
|
||||
|
||||
char *id_fix;
|
||||
int index_x, index_y, index_z;
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
@ -580,6 +580,10 @@ void PairHybrid::init_style()
|
||||
}
|
||||
}
|
||||
|
||||
// check beyond contact (set during pair coeff) before init style
|
||||
for (istyle = 0; istyle < nstyles; istyle++)
|
||||
if (styles[istyle]->beyond_contact) beyond_contact = 1;
|
||||
|
||||
// each sub-style makes its neighbor list request(s)
|
||||
|
||||
for (istyle = 0; istyle < nstyles; istyle++) styles[istyle]->init_style();
|
||||
|
||||
@ -27,6 +27,7 @@
|
||||
#include "fix.h"
|
||||
#include "fix_dummy.h"
|
||||
#include "fix_neigh_history.h"
|
||||
#include "fix_pair_tracker.h"
|
||||
#include "comm.h"
|
||||
#include "neighbor.h"
|
||||
#include "neigh_list.h"
|
||||
@ -36,6 +37,9 @@
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
#define RLARGE 100
|
||||
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
PairTracker::PairTracker(LAMMPS *lmp) : Pair(lmp)
|
||||
@ -50,7 +54,7 @@ PairTracker::PairTracker(LAMMPS *lmp) : Pair(lmp)
|
||||
|
||||
finitecutflag = 0;
|
||||
|
||||
// create dummy fix as placeholder for FixNeigTRACKistory
|
||||
// create dummy fix as placeholder for FixNeighHistory
|
||||
// this is so final order of Modify:fix will conform to input script
|
||||
|
||||
fix_history = nullptr;
|
||||
@ -81,7 +85,7 @@ PairTracker::~PairTracker()
|
||||
|
||||
void PairTracker::compute(int eflag, int vflag)
|
||||
{
|
||||
int i,j,ii,jj,inum,jnum;
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype;
|
||||
double xtmp,ytmp,ztmp,delx,dely,delz;
|
||||
double radi,radj,radsum,rsq,r;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
@ -90,10 +94,11 @@ void PairTracker::compute(int eflag, int vflag)
|
||||
|
||||
int updateflag = 1;
|
||||
if (update->setupflag) updateflag = 0;
|
||||
|
||||
ev_init(eflag,vflag);
|
||||
|
||||
double **x = atom->x;
|
||||
double *radius = atom->radius;
|
||||
int *type = atom->type;
|
||||
int *mask = atom->mask;
|
||||
int nlocal = atom->nlocal;
|
||||
int newton_pair = force->newton_pair;
|
||||
@ -106,13 +111,13 @@ void PairTracker::compute(int eflag, int vflag)
|
||||
firstdata = fix_history->firstvalue;
|
||||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
if (finitecutflag) radi = radius[i];
|
||||
itype = type[i];
|
||||
touch = firsttouch[i];
|
||||
alldata = firstdata[i];
|
||||
jlist = firstneigh[i];
|
||||
@ -126,17 +131,18 @@ void PairTracker::compute(int eflag, int vflag)
|
||||
dely = ytmp - x[j][1];
|
||||
delz = ztmp - x[j][2];
|
||||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
|
||||
if (finitecutflag) {
|
||||
radj = radius[j];
|
||||
radsum = radi + radj;
|
||||
|
||||
if (rsq >= radsum*radsum) {
|
||||
// unset non-touching neighbors
|
||||
|
||||
data = &alldata[size_history*jj];
|
||||
if(touch[jj] == 1) {
|
||||
fix_pair_tracker->lost_contact(i, j, data[0], data[1], data[2]);
|
||||
}
|
||||
touch[jj] = 0;
|
||||
data = &alldata[size_history*jj];
|
||||
data[0] = 0.0; // initial time
|
||||
data[1] = 0.0; // sum of r
|
||||
data[2] = 0.0; // min of r
|
||||
@ -147,7 +153,7 @@ void PairTracker::compute(int eflag, int vflag)
|
||||
if (touch[jj] == 0) {
|
||||
data[0] = update->ntimestep;
|
||||
data[1] = 0.0;
|
||||
data[2] = 0.0;
|
||||
data[2] = RLARGE;
|
||||
}
|
||||
touch[jj] = 1;
|
||||
|
||||
@ -158,29 +164,40 @@ void PairTracker::compute(int eflag, int vflag)
|
||||
}
|
||||
}
|
||||
} else {
|
||||
jtype = type[j];
|
||||
if (rsq >= cutsq[itype][jtype]) {
|
||||
|
||||
}
|
||||
data = &alldata[size_history*jj];
|
||||
if(touch[jj] == 1) {
|
||||
fix_pair_tracker->lost_contact(i, j, data[0], data[1], data[2]);
|
||||
}
|
||||
touch[jj] = 0;
|
||||
data[0] = 0.0; // initial time
|
||||
data[1] = 0.0; // sum of r
|
||||
data[2] = 0.0; // min of r
|
||||
|
||||
if (rsq >= radsum*radsum) {
|
||||
} else {
|
||||
|
||||
data = &alldata[size_history*jj];
|
||||
if (touch[jj] == 0) {
|
||||
data[0] = update->ntimestep;
|
||||
data[1] = 0.0;
|
||||
data[2] = RLARGE;
|
||||
}
|
||||
touch[jj] = 1;
|
||||
|
||||
f[i][0] += fx;
|
||||
f[i][1] += fy;
|
||||
f[i][2] += fz;
|
||||
|
||||
|
||||
if (newton_pair || j < nlocal) {
|
||||
f[j][0] -= fx;
|
||||
f[j][1] -= fy;
|
||||
f[j][2] -= fz;
|
||||
torque[j][0] -= radj*tor1;
|
||||
torque[j][1] -= radj*tor2;
|
||||
torque[j][2] -= radj*tor3;
|
||||
if (updateflag) {
|
||||
r = sqrt(rsq);
|
||||
data[1] += r;
|
||||
if(data[2] > r) data[2] = r;
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
if (vflag_fdotr) virial_fdotr_compute();
|
||||
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
@ -212,10 +229,10 @@ void PairTracker::allocate()
|
||||
|
||||
void PairTracker::settings(int narg, char **arg)
|
||||
{
|
||||
if (narg != 0 || narg != 1) error->all(FLERR,"Illegal pair_style command");
|
||||
if (narg != 0 && narg != 1) error->all(FLERR,"Illegal pair_style command");
|
||||
|
||||
if (narg == 1) {
|
||||
if (strcmp(arg[0], "radius")) finitecutflag = 1;
|
||||
if (strcmp(arg[0], "radius") == 0) finitecutflag = 1;
|
||||
else error->all(FLERR,"Illegal pair_style command");
|
||||
}
|
||||
}
|
||||
@ -235,7 +252,7 @@ void PairTracker::coeff(int narg, char **arg)
|
||||
utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
|
||||
|
||||
double cut_one = 0.0;
|
||||
if (!finitecutflag) cut_one = utils::numeric(FLERR,arg[3],false,lmp);
|
||||
if (!finitecutflag) cut_one = utils::numeric(FLERR,arg[2],false,lmp);
|
||||
|
||||
int count = 0;
|
||||
for (int i = ilo; i <= ihi; i++) {
|
||||
@ -283,11 +300,26 @@ void PairTracker::init_style()
|
||||
modify->replace_fix("NEIGH_HISTORY_TRACK_DUMMY",4,fixarg,1);
|
||||
delete [] fixarg;
|
||||
int ifix = modify->find_fix("NEIGH_HISTORY_TRACK");
|
||||
fix_history = (FixNeigTRACKistory *) modify->fix[ifix];
|
||||
fix_history = (FixNeighHistory *) modify->fix[ifix];
|
||||
fix_history->pair = this;
|
||||
}
|
||||
|
||||
if (finitecutflag) {
|
||||
|
||||
if(force->pair->beyond_contact)
|
||||
error->all(FLERR, "Pair tracker incompatible with granular pairstyles that extend beyond contact");
|
||||
// check for FixPour and FixDeposit so can extract particle radii
|
||||
|
||||
int ipour;
|
||||
for (ipour = 0; ipour < modify->nfix; ipour++)
|
||||
if (strcmp(modify->fix[ipour]->style,"pour") == 0) break;
|
||||
if (ipour == modify->nfix) ipour = -1;
|
||||
|
||||
int idep;
|
||||
for (idep = 0; idep < modify->nfix; idep++)
|
||||
if (strcmp(modify->fix[idep]->style,"deposit") == 0) break;
|
||||
if (idep == modify->nfix) idep = -1;
|
||||
|
||||
// set maxrad_dynamic and maxrad_frozen for each type
|
||||
// include future FixPour and FixDeposit particles as dynamic
|
||||
|
||||
@ -325,7 +357,7 @@ void PairTracker::init_style()
|
||||
|
||||
int ifix = modify->find_fix("NEIGH_HISTORY_TRACK");
|
||||
if (ifix < 0) error->all(FLERR,"Could not find pair fix neigh history ID");
|
||||
fix_history = (FixNeigTRACKistory *) modify->fix[ifix];
|
||||
fix_history = (FixNeighHistory *) modify->fix[ifix];
|
||||
|
||||
ifix = modify->find_fix_by_style("pair/tracker");
|
||||
if(ifix < 0) error->all(FLERR,"Cannot use pair tracker without fix pair/tracker");
|
||||
|
||||
@ -37,7 +37,6 @@ class PairTracker : public Pair {
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void reset_dt();
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
double atom2cut(int);
|
||||
double radii2cut(double,double);
|
||||
@ -50,6 +49,7 @@ class PairTracker : public Pair {
|
||||
double **cut;
|
||||
double *onerad_dynamic,*onerad_frozen;
|
||||
double *maxrad_dynamic,*maxrad_frozen;
|
||||
int freeze_group_bit;
|
||||
|
||||
class FixDummy *fix_dummy;
|
||||
class FixNeighHistory *fix_history;
|
||||
|
||||
Reference in New Issue
Block a user