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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3512 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-12-09 21:12:49 +00:00
parent 41f61f38c7
commit 8b6877e6d0
21 changed files with 885 additions and 363 deletions
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24
src/dump_custom.cpp
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@ -40,7 +40,8 @@ enum{ID,MOL,TYPE,MASS,
COMPUTE,FIX,VARIABLE};
enum{LT,LE,GT,GE,EQ,NEQ};
enum{INT,DOUBLE};
enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM};
#define INVOKED_PERATOM 8
/* ---------------------------------------------------------------------- */
@ -960,7 +961,7 @@ void DumpCustom::parse_fields(int narg, char **arg)
vtype[i] = DOUBLE;
// compute value = c_ID
// if no trailing [], then arg is set to 0, else arg is between []
// if no trailing [], then arg is set to 0, else arg is int between []
} else if (strncmp(arg[iarg],"c_",2) == 0) {
pack_choice[i] = &DumpCustom::pack_compute;
@ -981,14 +982,14 @@ void DumpCustom::parse_fields(int narg, char **arg)
n = modify->find_compute(suffix);
if (n < 0) error->all("Could not find dump custom compute ID");
if (modify->compute[n]->peratom_flag == 0)
error->all("Dump custom compute ID does not compute per-atom info");
error->all("Dump custom compute does not compute per-atom info");
if (argindex[i] == 0 && modify->compute[n]->size_peratom_cols > 0)
error->all("Dump custom compute ID does not compute per-atom vector");
error->all("Dump custom compute does not calculate per-atom vector");
if (argindex[i] > 0 && modify->compute[n]->size_peratom_cols == 0)
error->all("Dump custom compute ID does not compute per-atom array");
error->all("Dump custom compute does not calculate per-atom array");
if (argindex[i] > 0 &&
argindex[i] > modify->compute[n]->size_peratom_cols)
error->all("Dump custom compute ID vector is not large enough");
error->all("Dump custom compute vector is accessed out-of-range");
field2index[i] = add_compute(suffix);
delete [] suffix;
@ -1015,14 +1016,14 @@ void DumpCustom::parse_fields(int narg, char **arg)
n = modify->find_fix(suffix);
if (n < 0) error->all("Could not find dump custom fix ID");
if (modify->fix[n]->peratom_flag == 0)
error->all("Dump custom fix ID does not compute per-atom info");
error->all("Dump custom fix does not compute per-atom info");
if (argindex[i] == 0 && modify->fix[n]->size_peratom_cols > 0)
error->all("Dump custom fix ID does not compute per-atom vector");
error->all("Dump custom fix does not compute per-atom vector");
if (argindex[i] > 0 && modify->fix[n]->size_peratom_cols == 0)
error->all("Dump custom fix ID does not compute per-atom array");
error->all("Dump custom fix does not compute per-atom array");
if (argindex[i] > 0 &&
argindex[i] > modify->fix[n]->size_peratom_cols)
error->all("Dump custom fix ID vector is not large enough");
error->all("Dump custom fix vector is accessed out-of-range");
field2index[i] = add_fix(suffix);
delete [] suffix;
@ -1398,7 +1399,6 @@ void DumpCustom::pack_compute(int n)
double *vector = compute[field2index[n]]->vector_atom;
double **array = compute[field2index[n]]->array_atom;
int index = argindex[n];
int nlocal = atom->nlocal;
if (index == 0) {
@ -1424,7 +1424,6 @@ void DumpCustom::pack_fix(int n)
double *vector = fix[field2index[n]]->vector_atom;
double **array = fix[field2index[n]]->array_atom;
int index = argindex[n];
int nlocal = atom->nlocal;
if (index == 0) {
@ -1448,7 +1447,6 @@ void DumpCustom::pack_fix(int n)
void DumpCustom::pack_variable(int n)
{
double *vector = vbuf[field2index[n]];
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)