From f5cd343be84d378ea94d275486d8e352c2a3a008 Mon Sep 17 00:00:00 2001 From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa> Date: Sat, 6 Apr 2013 23:09:20 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9755 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/REPLICA/tad.cpp | 71 +++++++++++++++++++++++++++------------------ src/REPLICA/tad.h | 7 +++-- 2 files changed, 47 insertions(+), 31 deletions(-) diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp index ab93a5906e..d0d8336f61 100644 --- a/src/REPLICA/tad.cpp +++ b/src/REPLICA/tad.cpp @@ -36,7 +36,7 @@ #include "compute.h" #include "fix.h" #include "fix_event_tad.h" -#include "fix_store_state.h" +#include "fix_store.h" #include "force.h" #include "pair.h" #include "random_park.h" @@ -141,25 +141,17 @@ void TAD::command(int narg, char **arg) fix_event = (FixEventTAD *) modify->fix[modify->nfix-1]; delete [] args; - // create FixStoreState object to store revert state + // create FixStore object to store revert state - narg2 = 13; + narg2 = 5; args = new char*[narg2]; args[0] = (char *) "tad_revert"; args[1] = (char *) "all"; - args[2] = (char *) "store/state"; + args[2] = (char *) "STORE"; args[3] = (char *) "0"; - args[4] = (char *) "x"; - args[5] = (char *) "y"; - args[6] = (char *) "z"; - args[7] = (char *) "ix"; - args[8] = (char *) "iy"; - args[9] = (char *) "iz"; - args[10] = (char *) "vx"; - args[11] = (char *) "vy"; - args[12] = (char *) "vz"; + args[4] = (char *) "7"; modify->add_fix(narg2,args); - fix_revert = (FixStoreState *) modify->fix[modify->nfix-1]; + fix_revert = (FixStore *) modify->fix[modify->nfix-1]; delete [] args; // create Finish for timing output @@ -312,7 +304,7 @@ void TAD::command(int narg, char **arg) // store hot state in revert - fix_revert->end_of_step(); + store_state(); } if (!event_flag) break; @@ -323,7 +315,7 @@ void TAD::command(int narg, char **arg) confident_flag = check_confidence(); MPI_Bcast(&confident_flag,1,MPI_INT,0,universe->uworld); if (confident_flag) break; - if (universe->iworld == 0) revert(); + if (universe->iworld == 0) revert_state(); } if (!confident_flag) break; @@ -822,28 +814,51 @@ int TAD::check_confidence() } /* ---------------------------------------------------------------------- - reflect back in to starting state + store state in fix_revert ------------------------------------------------------------------------- */ -void TAD::revert() +void TAD::store_state() { double **x = atom->x; double **v = atom->v; tagint *image = atom->image; int nlocal = atom->nlocal; - double **array_atom = fix_revert->array_atom; + double **astore = fix_revert->astore; for (int i = 0; i < nlocal; i++) { - x[i][0] = array_atom[i][0]; - x[i][1] = array_atom[i][1]; - x[i][2] = array_atom[i][2]; - image[i] = ((tagint) (int(array_atom[i][3]) + IMGMAX) & IMGMASK) | - (((tagint) (int(array_atom[i][4]) + IMGMAX) & IMGMASK) << IMGBITS) | - (((tagint) (int(array_atom[i][5]) + IMGMAX) & IMGMASK) << IMG2BITS); - v[i][0] = -array_atom[i][6]; - v[i][1] = -array_atom[i][7]; - v[i][2] = -array_atom[i][8]; + astore[i][0] = x[i][0]; + astore[i][1] = x[i][1]; + astore[i][2] = x[i][2]; + astore[i][3] = v[i][0]; + astore[i][4] = v[i][1]; + astore[i][5] = v[i][2]; + *((tagint *) &astore[i][6]) = image[i]; + } +} + +/* ---------------------------------------------------------------------- + restore state archived in fix_revert + flip sign of velocities to reflect back to starting state +------------------------------------------------------------------------- */ + +void TAD::revert_state() +{ + double **x = atom->x; + double **v = atom->v; + tagint *image = atom->image; + int nlocal = atom->nlocal; + + double **astore = fix_revert->astore; + + for (int i = 0; i < nlocal; i++) { + x[i][0] = astore[i][0]; + x[i][1] = astore[i][1]; + x[i][2] = astore[i][2]; + v[i][0] = -astore[i][3]; + v[i][1] = -astore[i][4]; + v[i][2] = -astore[i][5]; + image[i] = *((tagint *) &astore[i][6]); } } diff --git a/src/REPLICA/tad.h b/src/REPLICA/tad.h index 3d7b98eaaf..461ed1b04a 100644 --- a/src/REPLICA/tad.h +++ b/src/REPLICA/tad.h @@ -49,10 +49,10 @@ class TAD : protected Pointers { double time_start; class NEB *neb; // NEB object - class Fix *fix_neb; // FixNEB object + class Fix *fix_neb; // FixNEB object class Compute *compute_event; // compute to detect event class FixEventTAD *fix_event; // current event/state - class FixStoreState *fix_revert; // revert state + class FixStore *fix_revert; // revert state FixEventTAD **fix_event_list; // list of possible events int n_event_list; // number of events int nmax_event_list; // allocated events @@ -73,7 +73,8 @@ class TAD : protected Pointers { void perform_neb(int); void log_event(int); void options(int, char **); - void revert(); + void store_state(); + void revert_state(); void add_event(); void perform_event(int); void compute_tlo(int);