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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3568 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-12-17 23:52:50 +00:00
parent f0512a96c8
commit 5f3af95136
8 changed files with 107 additions and 63 deletions
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44
src/dump_custom.cpp
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@ -51,6 +51,8 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
{
if (narg == 5) error->all("No dump custom arguments specified");
clearstep = 1;
nevery = atoi(arg[3]);
size_one = nfield = narg-5;
@ -81,7 +83,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
variable = NULL;
vbuf = NULL;
// process keywords
// process attributes
parse_fields(narg,arg);
@ -974,7 +976,7 @@ void DumpCustom::parse_fields(int narg, char **arg)
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Invalid keyword in dump custom command");
error->all("Invalid attribute in dump custom command");
argindex[i] = atoi(ptr+1);
*ptr = '\0';
} else argindex[i] = 0;
@ -1008,7 +1010,7 @@ void DumpCustom::parse_fields(int narg, char **arg)
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Invalid keyword in dump custom command");
error->all("Invalid attribute in dump custom command");
argindex[i] = atoi(ptr+1);
*ptr = '\0';
} else argindex[i] = 0;
@ -1048,7 +1050,7 @@ void DumpCustom::parse_fields(int narg, char **arg)
field2index[i] = add_variable(suffix);
delete [] suffix;
} else error->all("Invalid keyword in dump custom command");
} else error->all("Invalid attribute in dump custom command");
}
}
@ -1173,7 +1175,7 @@ int DumpCustom::modify_param(int narg, char **arg)
memory->srealloc(thresh_value,(nthresh+1)*sizeof(double),
"dump:thresh_value");
// set keyword type of threshhold
// set attribute type of threshhold
// customize by adding to if statement
if (strcmp(arg[1],"id") == 0) thresh_array[nthresh] = ID;
@ -1258,25 +1260,25 @@ int DumpCustom::modify_param(int narg, char **arg)
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Invalid keyword in dump custom command");
error->all("Invalid attribute in dump modify command");
argindex[nfield+nthresh] = atoi(ptr+1);
*ptr = '\0';
} else argindex[nfield+nthresh] = 0;
n = modify->find_compute(suffix);
if (n < 0) error->all("Could not find dump custom compute ID");
if (n < 0) error->all("Could not find dump modify compute ID");
if (modify->compute[n]->peratom_flag == 0)
error->all("Dump custom compute ID does not compute per-atom info");
error->all("Dump modify compute ID does not compute per-atom info");
if (argindex[nfield+nthresh] == 0 &&
modify->compute[n]->size_peratom_cols > 0)
error->all("Dump custom compute ID does not compute per-atom vector");
error->all("Dump modify compute ID does not compute per-atom vector");
if (argindex[nfield+nthresh] > 0 &&
modify->compute[n]->size_peratom_cols == 0)
error->all("Dump custom compute ID does not compute per-atom array");
error->all("Dump modify compute ID does not compute per-atom array");
if (argindex[nfield+nthresh] > 0 &&
argindex[nfield+nthresh] > modify->compute[n]->size_peratom_cols)
error->all("Dump custom compute ID vector is not large enough");
error->all("Dump modify compute ID vector is not large enough");
field2index[nfield+nthresh] = add_compute(suffix);
delete [] suffix;
@ -1300,25 +1302,25 @@ int DumpCustom::modify_param(int narg, char **arg)
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Invalid keyword in dump custom command");
error->all("Invalid attribute in dump modify command");
argindex[nfield+nthresh] = atoi(ptr+1);
*ptr = '\0';
} else argindex[nfield+nthresh] = 0;
n = modify->find_fix(suffix);
if (n < 0) error->all("Could not find dump custom fix ID");
if (n < 0) error->all("Could not find dump modify fix ID");
if (modify->fix[n]->peratom_flag == 0)
error->all("Dump custom fix ID does not compute per-atom info");
error->all("Dump modify fix ID does not compute per-atom info");
if (argindex[nfield+nthresh] == 0 &&
modify->fix[n]->size_peratom_cols > 0)
error->all("Dump custom fix ID does not compute per-atom vector");
error->all("Dump modify fix ID does not compute per-atom vector");
if (argindex[nfield+nthresh] > 0 &&
modify->fix[n]->size_peratom_cols == 0)
error->all("Dump custom fix ID does not compute per-atom array");
error->all("Dump modify fix ID does not compute per-atom array");
if (argindex[nfield+nthresh] > 0 &&
argindex[nfield+nthresh] > modify->fix[n]->size_peratom_cols)
error->all("Dump custom fix ID vector is not large enough");
error->all("Dump modify fix ID vector is not large enough");
field2index[nfield+nthresh] = add_fix(suffix);
delete [] suffix;
@ -1341,9 +1343,9 @@ int DumpCustom::modify_param(int narg, char **arg)
argindex[nfield+nthresh] = 0;
n = input->variable->find(suffix);
if (n < 0) error->all("Could not find dump custom variable name");
if (n < 0) error->all("Could not find dump modify variable name");
if (input->variable->atomstyle(n) == 0)
error->all("Dump custom variable is not atom-style variable");
error->all("Dump modify variable is not atom-style variable");
field2index[nfield+nthresh] = add_variable(suffix);
delete [] suffix;
@ -1457,9 +1459,9 @@ void DumpCustom::pack_variable(int n)
}
/* ----------------------------------------------------------------------
one method for every keyword dump custom can output
one method for every attribute dump custom can output
the atom property is packed into buf starting at n with stride size_one
customize a new keyword by adding a method
customize a new attribute by adding a method
------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */