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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15414 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-08-01 20:35:57 +00:00
parent 6ff87be849
commit ce5f174281
9 changed files with 347 additions and 200 deletions
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35
src/thermo.cpp
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@ -102,7 +102,7 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
flushflag = 0;
// set style and corresponding lineflag
// custom style builds its own line of keywords
// custom style builds its own line of keywords, including wildcard expansion
// customize a new thermo style by adding to if statement
// allocate line string used for 3 tasks
// concat of custom style args
@ -121,14 +121,29 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
} else if (strcmp(style,"custom") == 0) {
if (narg == 1) error->all(FLERR,"Illegal thermo style custom command");
// expand args if any have wildcard character "*"
int expand = 0;
char **earg;
int nvalues = input->expand_args(narg-1,&arg[1],0,earg);
if (earg != &arg[1]) expand = 1;
line = new char[256+narg*64];
line[0] = '\0';
for (int iarg = 1; iarg < narg; iarg++) {
strcat(line,arg[iarg]);
for (int iarg = 0; iarg < nvalues; iarg++) {
strcat(line,earg[iarg]);
strcat(line," ");
}
line[strlen(line)-1] = '\0';
// if wildcard expansion occurred, free earg memory from exapnd_args()
if (expand) {
for (int i = 0; i < nvalues; i++) delete [] earg[i];
memory->sfree(earg);
}
} else error->all(FLERR,"Illegal thermo style command");
// ptrs, flags, IDs for compute objects thermo may use or create
@ -573,7 +588,7 @@ void Thermo::allocate()
int n = nfield_initial + 1;
keyword = new char*[n];
for (int i = 0; i < n; i++) keyword[i] = new char[32];
for (int i = 0; i < n; i++) keyword[i] = NULL;
vfunc = new FnPtr[n];
vtype = new int[n];
@ -821,7 +836,6 @@ void Thermo::parse_fields(char *str)
// compute value = c_ID, fix value = f_ID, variable value = v_ID
// count trailing [] and store int arguments
// copy = at most 8 chars of ID to pass to addfield
} else if ((strncmp(word,"c_",2) == 0) || (strncmp(word,"f_",2) == 0) ||
(strncmp(word,"v_",2) == 0)) {
@ -829,9 +843,6 @@ void Thermo::parse_fields(char *str)
int n = strlen(word);
char *id = new char[n];
strcpy(id,&word[2]);
char copy[9];
strncpy(copy,id,8);
copy[8] = '\0';
// parse zero or one or two trailing brackets from ID
// argindex1,argindex2 = int inside each bracket pair, 0 if no bracket
@ -878,7 +889,7 @@ void Thermo::parse_fields(char *str)
field2index[nfield] = add_compute(id,VECTOR);
else
field2index[nfield] = add_compute(id,ARRAY);
addfield(copy,&Thermo::compute_compute,FLOAT);
addfield(word,&Thermo::compute_compute,FLOAT);
} else if (word[0] == 'f') {
n = modify->find_fix(id);
@ -903,7 +914,7 @@ void Thermo::parse_fields(char *str)
}
field2index[nfield] = add_fix(id);
addfield(copy,&Thermo::compute_fix,FLOAT);
addfield(word,&Thermo::compute_fix,FLOAT);
} else if (word[0] == 'v') {
n = input->variable->find(id);
@ -919,7 +930,7 @@ void Thermo::parse_fields(char *str)
error->all(FLERR,"Thermo custom variable cannot have two indices");
field2index[nfield] = add_variable(id);
addfield(copy,&Thermo::compute_variable,FLOAT);
addfield(word,&Thermo::compute_variable,FLOAT);
}
delete [] id;
@ -936,6 +947,8 @@ void Thermo::parse_fields(char *str)
void Thermo::addfield(const char *key, FnPtr func, int typeflag)
{
int n = strlen(key) + 1;
keyword[nfield] = new char[n];
strcpy(keyword[nfield],key);
vfunc[nfield] = func;
vtype[nfield] = typeflag;