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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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49
src/dump_custom.cpp
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@ -62,9 +62,17 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
nevery = force->inumeric(FLERR,arg[3]);
if (nevery <= 0) error->all(FLERR,"Illegal dump custom command");
// size_one may be shrunk below if additional optional args exist
// expand args if any have wildcard character "*"
// ok to include trailing optional args,
// so long as they do not have "*" between square brackets
// nfield may be shrunk below if extra optional args exist
expand = 0;
nfield = input->expand_args(narg-5,&arg[5],1,earg);
if (earg != &arg[5]) expand = 1;
// allocate field vectors
size_one = nfield = narg - 5;
pack_choice = new FnPtrPack[nfield];
vtype = new int[nfield];
@ -100,15 +108,24 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
flag_custom = NULL;
// process attributes
// ioptional = start of additional optional args
// only dump image and dump movie styles process optional args
// ioptional = start of additional optional args in expanded args
ioptional = parse_fields(narg,arg);
ioptional = parse_fields(nfield,earg);
if (ioptional < narg &&
if (ioptional < nfield &&
strcmp(style,"image") != 0 && strcmp(style,"movie") != 0)
error->all(FLERR,"Invalid attribute in dump custom command");
size_one = nfield = ioptional - 5;
// noptional = # of optional args
// reset nfield to subtract off optional args
// reset ioptional to what it would be in original arg list
// only dump image and dump movie styles process optional args,
// they do not use expanded earg list
int noptional = nfield - ioptional;
nfield -= noptional;
size_one = nfield;
ioptional = narg - noptional;
// atom selection arrays
@ -140,11 +157,11 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
// setup column string
int n = 0;
for (int iarg = 5; iarg < narg; iarg++) n += strlen(arg[iarg]) + 2;
for (int iarg = 0; iarg < nfield; iarg++) n += strlen(earg[iarg]) + 2;
columns = new char[n];
columns[0] = '\0';
for (int iarg = 5; iarg < narg; iarg++) {
strcat(columns,arg[iarg]);
for (int iarg = 0; iarg < nfield; iarg++) {
strcat(columns,earg[iarg]);
strcat(columns," ");
}
}
@ -153,6 +170,14 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
DumpCustom::~DumpCustom()
{
// if wildcard expansion occurred, free earg memory from expand_args()
// could not do in constructor, b/c some derived classes process earg
if (expand) {
for (int i = 0; i < nfield; i++) delete [] earg[i];
memory->sfree(earg);
}
delete [] pack_choice;
delete [] vtype;
memory->destroy(field2index);
@ -1018,8 +1043,8 @@ int DumpCustom::parse_fields(int narg, char **arg)
// customize by adding to if statement
int i;
for (int iarg = 5; iarg < narg; iarg++) {
i = iarg-5;
for (int iarg = 0; iarg < narg; iarg++) {
i = iarg;
if (strcmp(arg[iarg],"id") == 0) {
pack_choice[i] = &DumpCustom::pack_id;