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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@987 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-10-09 17:20:33 +00:00
parent 88d8a739fa
commit 1dec0d587b
27 changed files with 360 additions and 175 deletions
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136
src/fix_ave_time.cpp
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@ -26,29 +26,35 @@
using namespace LAMMPS_NS;
enum{COMPUTE,FIX};
/* ---------------------------------------------------------------------- */
FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg != 9) error->all("Illegal fix ave/time command");
if (narg != 10) error->all("Illegal fix ave/time command");
nevery = atoi(arg[3]);
nrepeat = atoi(arg[4]);
nfreq = atoi(arg[5]);
int n = strlen(arg[6]) + 1;
id_compute = new char[n];
strcpy(id_compute,arg[6]);
if (strcmp(arg[6],"compute") == 0) which = COMPUTE;
else if (strcmp(arg[6],"fix") == 0) which = FIX;
else error->all("Illegal fix ave/time command");
int flag = atoi(arg[7]);
int n = strlen(arg[7]) + 1;
id = new char[n];
strcpy(id,arg[7]);
int flag = atoi(arg[8]);
MPI_Comm_rank(world,&me);
if (me == 0) {
fp = fopen(arg[8],"w");
fp = fopen(arg[9],"w");
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open fix ave/time file %s",arg[8]);
sprintf(str,"Cannot open fix ave/time file %s",arg[9]);
error->one(str);
}
}
@ -59,31 +65,52 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
if (nfreq < nevery || nfreq % nevery || (nrepeat-1)*nevery >= nfreq)
error->all("Illegal fix ave/time command");
int icompute = modify->find_compute(id_compute);
if (icompute < 0) error->all("Compute ID for fix ave/time does not exist");
int icompute,ifix;
if (which == COMPUTE) {
icompute = modify->find_compute(id);
if (icompute < 0) error->all("Compute ID for fix ave/time does not exist");
} else {
ifix = modify->find_fix(id);
if (ifix < 0) error->all("Fix ID for fix ave/time does not exist");
}
if (flag < 0 || flag > 2) error->all("Illegal fix ave/time command");
sflag = vflag = 0;
if (flag == 0 || flag == 2) sflag = 1;
if (flag == 1 || flag == 2) vflag = 1;
if (sflag && modify->compute[icompute]->scalar_flag == 0)
error->all("Fix ave/time compute does not calculate a scalar");
if (vflag && modify->compute[icompute]->vector_flag == 0)
error->all("Fix ave/time compute does not calculate a vector");
if (which == COMPUTE) {
if (sflag && modify->compute[icompute]->scalar_flag == 0)
error->all("Fix ave/time compute does not calculate a scalar");
if (vflag && modify->compute[icompute]->vector_flag == 0)
error->all("Fix ave/time compute does not calculate a vector");
} else {
if (sflag && modify->fix[ifix]->scalar_flag == 0)
error->all("Fix ave/time fix does not calculate a scalar");
if (vflag && modify->fix[ifix]->vector_flag == 0)
error->all("Fix ave/time fix does not calculate a vector");
}
if (modify->compute[icompute]->pressflag) pressure_every = nevery;
if (which == COMPUTE &&
modify->compute[icompute]->pressflag) pressure_every = nevery;
// setup list of computes to call, including pre-computes
ncompute = 1 + modify->compute[icompute]->npre;
compute = new Compute*[ncompute];
compute = NULL;
if (which == COMPUTE) {
ncompute = 1 + modify->compute[icompute]->npre;
compute = new Compute*[ncompute];
} else ncompute = 0;
// print header into file
if (me == 0) {
fprintf(fp,"Time-averaged data for fix %s, group %s, and compute %s\n",
id,group->names[modify->compute[icompute]->igroup],id_compute);
if (which == COMPUTE)
fprintf(fp,"Time-averaged data for fix %s, group %s, and compute %s\n",
id,group->names[modify->compute[icompute]->igroup],id);
else
fprintf(fp,"Time-averaged data for fix %s, group %s, and fix %s\n",
id,group->names[modify->fix[ifix]->igroup],id);
if (sflag and !vflag)
fprintf(fp,"TimeStep Value\n");
else if (!sflag and vflag)
@ -94,7 +121,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
vector = NULL;
if (vflag) {
size_vector = modify->compute[icompute]->size_vector;
if (which == COMPUTE) size_vector = modify->compute[icompute]->size_vector;
else size_vector = modify->fix[ifix]->size_vector;
vector = new double[size_vector];
}
@ -111,7 +139,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
FixAveTime::~FixAveTime()
{
delete [] id_compute;
delete [] id;
if (me == 0) fclose(fp);
delete [] compute;
delete [] vector;
@ -132,20 +160,34 @@ void FixAveTime::init()
{
// set ptrs to one or more computes called each end-of-step
int icompute = modify->find_compute(id_compute);
if (icompute < 0)
error->all("Compute ID for fix ave/time does not exist");
if (which == COMPUTE) {
int icompute = modify->find_compute(id);
if (icompute < 0)
error->all("Compute ID for fix ave/time does not exist");
ncompute = 0;
if (modify->compute[icompute]->npre)
for (int i = 0; i < modify->compute[icompute]->npre; i++) {
int ic = modify->find_compute(modify->compute[icompute]->id_pre[i]);
if (ic < 0)
error->all("Precompute ID for fix ave/time does not exist");
compute[ncompute++] = modify->compute[ic];
}
compute[ncompute++] = modify->compute[icompute];
ncompute = 0;
if (modify->compute[icompute]->npre)
for (int i = 0; i < modify->compute[icompute]->npre; i++) {
int ic = modify->find_compute(modify->compute[icompute]->id_pre[i]);
if (ic < 0)
error->all("Precompute ID for fix ave/time does not exist");
compute[ncompute++] = modify->compute[ic];
}
compute[ncompute++] = modify->compute[icompute];
}
// set ptr to fix ID
// check that fix frequency is acceptable
if (which == FIX) {
int ifix = modify->find_fix(id);
if (ifix < 0)
error->all("Fix ID for fix ave/time does not exist");
fix = modify->fix[ifix];
if (nevery % fix->scalar_vector_freq)
error->all("Fix ave/time and fix not computed at compatible times");
}
}
/* ---------------------------------------------------------------------- */
@ -166,17 +208,25 @@ void FixAveTime::end_of_step()
for (i = 0; i < size_vector; i++) vector[i] = 0.0;
}
// accumulate results of compute to local copy
// accumulate results of compute or fix to local copy
if (sflag) {
double value;
for (i = 0; i < ncompute; i++) value = compute[i]->compute_scalar();
scalar += value;
}
if (vflag) {
for (i = 0; i < ncompute; i++) compute[i]->compute_vector();
double *cvector = compute[ncompute-1]->vector;
for (i = 0; i < size_vector; i++) vector[i] += cvector[i];
if (which == COMPUTE) {
if (sflag) {
double value;
for (i = 0; i < ncompute; i++) value = compute[i]->compute_scalar();
scalar += value;
}
if (vflag) {
for (i = 0; i < ncompute; i++) compute[i]->compute_vector();
double *cvector = compute[ncompute-1]->vector;
for (i = 0; i < size_vector; i++) vector[i] += cvector[i];
}
} else {
if (sflag) scalar += fix->compute_scalar();
if (vflag)
for (i = 0; i < size_vector; i++)
vector[i] += fix->compute_vector(i);
}
irepeat++;