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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3539 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-12-15 17:30:18 +00:00
parent 30a139f2dc
commit 1c3ce98acd
2 changed files with 48 additions and 9 deletions
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56
src/fix_ave_histo.cpp
View File

@ -96,10 +96,10 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
// parse values until one isn't recognized
which = new int[nvalues];
argindex = new int[nvalues];
ids = new char*[nvalues];
value2index = new int[nvalues];
which = new int[narg-9];
argindex = new int[narg-9];
ids = new char*[narg-9];
value2index = new int[narg-9];
nvalues = 0;
iarg = 9;
@ -179,7 +179,8 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
int kindflag;
for (int i = 0; i < nvalues; i++) {
if (which[i] == COMPUTE) {
if (which[i] == X || which[i] == V || which[i] == F) kindflag = PERATOM;
else if (which[i] == COMPUTE) {
Compute *compute = modify->compute[modify->find_compute(ids[0])];
if (compute->scalar_flag || compute->vector_flag || compute->array_flag)
kindflag = GLOBAL;
@ -368,8 +369,17 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
bin_total = new double[nbins];
bin_all = new double[nbins];
coord = new double[nbins];
stats_list = NULL;
bin_list = NULL;
vector = NULL;
maxatom = 0;
if (ave == WINDOW) {
stats_list = memory->create_2d_double_array(nwindow,4,
"ave/histo:stats_list");
bin_list = memory->create_2d_double_array(nwindow,nbins,
"ave/histo:bin_list");
}
// initializations
// set coord to bin centers
@ -432,6 +442,8 @@ FixAveHisto::~FixAveHisto()
delete [] bin_total;
delete [] bin_all;
delete [] coord;
memory->destroy_2d_double_array(stats_list);
memory->destroy_2d_double_array(bin_list);
memory->sfree(vector);
}
@ -512,11 +524,11 @@ void FixAveHisto::end_of_step()
// atom attributes
if (which[m] == X)
if (which[i] == X)
bin_atoms(&atom->x[0][j],3);
else if (which[m] == V)
else if (which[i] == V)
bin_atoms(&atom->v[0][j],3);
else if (which[m] == F)
else if (which[i] == F)
bin_atoms(&atom->f[0][j],3);
// invoke compute if not previously invoked
@ -617,7 +629,7 @@ void FixAveHisto::end_of_step()
memory->sfree(vector);
maxatom = atom->nmax;
vector = (double *) memory->smalloc(maxatom*sizeof(double),
"fix_ave/histo:vector");
"ave/histo:vector");
}
input->variable->compute_atom(m,igroup,vector,1,0);
bin_atoms(vector,1);
@ -673,6 +685,25 @@ void FixAveHisto::end_of_step()
for (i = 0; i < nbins; i++) bin_total[i] += bin[i];
} else if (ave == WINDOW) {
stats_total[0] += stats[0];
if (window_limit) stats_total[0] -= stats_list[iwindow][0];
stats_list[iwindow][0] = stats[0];
stats_total[1] += stats[1];
if (window_limit) stats_total[1] -= stats_list[iwindow][1];
stats_list[iwindow][1] = stats[1];
if (window_limit) m = nwindow;
else m = iwindow+1;
stats_list[iwindow][2] = stats[2];
stats_total[2] = stats_list[0][2];
for (i = 1; i < m; i++)
stats_total[2] = MIN(stats_total[2],stats_list[i][2]);
stats_list[iwindow][3] = stats[3];
stats_total[3] = stats_list[0][3];
for (i = 1; i < m; i++)
stats_total[3] = MAX(stats_total[3],stats_list[i][3]);
for (i = 0; i < nbins; i++) {
bin_total[i] += bin[i];
if (window_limit) bin_total[i] -= bin_list[iwindow][i];
@ -820,8 +851,15 @@ void FixAveHisto::options(int narg, char **arg)
if (iarg+2 > narg) error->all("Illegal fix ave/histo command");
if (strcmp(arg[iarg+1],"one") == 0) ave = ONE;
else if (strcmp(arg[iarg+1],"running") == 0) ave = RUNNING;
else if (strcmp(arg[iarg+1],"window") == 0) ave = WINDOW;
else error->all("Illegal fix ave/histo command");
if (ave == WINDOW) {
if (iarg+3 > narg) error->all("Illegal fix ave/histo command");
nwindow = atoi(arg[iarg+2]);
if (nwindow <= 0) error->all("Illegal fix ave/histo command");
}
iarg += 2;
if (ave == WINDOW) iarg++;
} else if (strcmp(arg[iarg],"start") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/histo command");
startstep = atoi(arg[iarg+1]);

1
src/fix_ave_histo.h
View File

@ -40,6 +40,7 @@ class FixAveHisto : public Fix {
int kind,beyond;
double stats[4],stats_total[4],stats_all[4];
double **stats_list;
int nbins;
double *bin,*bin_total,*bin_all;