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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12862 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-01-05 16:50:37 +00:00
parent 1b31895cee
commit eb8a7d8d97
2 changed files with 23 additions and 13 deletions
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33
src/fix_vector.cpp
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@ -147,12 +147,13 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
} }
global_freq = nevery; global_freq = nevery;
time_depend = 1;
// ncount = current size of vector or array // ncount = current size of vector or array
vector = NULL; vector = NULL;
array = NULL; array = NULL;
ncount = 0; ncount = ncountmax = 0;
if (nvalues == 1) size_vector = 0; if (nvalues == 1) size_vector = 0;
else size_array_rows = 0; else size_array_rows = 0;
@ -161,9 +162,13 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
// since don't know a priori which are invoked by this fix // since don't know a priori which are invoked by this fix
// once in end_of_step() can set timestep for ones actually invoked // once in end_of_step() can set timestep for ones actually invoked
bigint nextstep = (update->ntimestep/nevery)*nevery; nextstep = (update->ntimestep/nevery)*nevery;
if (nextstep < update->ntimestep) nextstep += nevery; if (nextstep < update->ntimestep) nextstep += nevery;
modify->addstep_compute_all(nextstep); modify->addstep_compute_all(nextstep);
// initialstep = first step the vector/array will store values for
initialstep = nextstep;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -216,16 +221,15 @@ void FixVector::init()
} }
} }
// reallocate vector or array for size at end of run // reallocate vector or array for accumulated size at end of run
// nsize = # of entries this run will add // use endstep to allow for subsequent runs with "pre no"
// nsize = # of entries from initialstep to finalstep
bigint nfirst = update->firststep/nevery * nevery; bigint finalstep = update->endstep/nevery * nevery;
if (nfirst < update->firststep) nfirst += nevery; if (finalstep > update->endstep) finalstep -= nevery;
bigint nlast = update->laststep/nevery * nevery; ncountmax = (finalstep-initialstep)/nevery + 1;
if (nlast > update->laststep) nlast -= nevery; if (nvalues == 1) memory->grow(vector,ncountmax,"vector:vector");
int nsize = (nlast-nfirst)/nevery + 1; else memory->grow(array,ncountmax,nvalues,"vector:array");
if (nvalues == 1) memory->grow(vector,ncount+nsize,"vector:vector");
else memory->grow(array,ncount+nsize,nvalues,"vector:array");
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -243,7 +247,9 @@ void FixVector::end_of_step()
{ {
// skip if not step which requires doing something // skip if not step which requires doing something
if (update->ntimestep % nevery) return; if (update->ntimestep != nextstep) return;
if (ncount == ncountmax)
error->all(FLERR,"Overflow of allocated fix vector storage");
// accumulate results of computes,fixes,variables to local copy // accumulate results of computes,fixes,variables to local copy
// compute/fix/variable may invoke computes so wrap with clear/add // compute/fix/variable may invoke computes so wrap with clear/add
@ -292,7 +298,8 @@ void FixVector::end_of_step()
// trigger computes on next needed step // trigger computes on next needed step
modify->addstep_compute(update->ntimestep + nevery); nextstep += nevery;
modify->addstep_compute(nextstep);
// update size of vector or array // update size of vector or array

3
src/fix_vector.h
View File

@ -40,7 +40,10 @@ class FixVector : public Fix {
int *which,*argindex,*value2index; int *which,*argindex,*value2index;
char **ids; char **ids;
bigint nextstep,initialstep;
int ncount; // # of values currently in growing vector or array int ncount; // # of values currently in growing vector or array
int ncountmax; // max # of values vector/array can hold
double *vector; double *vector;
double **array; double **array;
}; };