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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11250 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-01-17 18:43:09 +00:00
parent 961be6ee48
commit bad19033d0
172 changed files with 2523 additions and 2184 deletions
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19
src/dump_custom.cpp
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@ -44,7 +44,7 @@ enum{ID,MOL,TYPE,ELEMENT,MASS,
TQX,TQY,TQZ,SPIN,ERADIUS,ERVEL,ERFORCE,
COMPUTE,FIX,VARIABLE};
enum{LT,LE,GT,GE,EQ,NEQ};
enum{INT,DOUBLE,STRING}; // same as in DumpCFG
enum{INT,DOUBLE,STRING,BIGINT}; // same as in DumpCFG
#define INVOKED_PERATOM 8
#define ONEFIELD 32
@ -128,6 +128,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
if (vtype[i] == INT) strcat(format_default,"%d ");
else if (vtype[i] == DOUBLE) strcat(format_default,"%g ");
else if (vtype[i] == STRING) strcat(format_default,"%s ");
else if (vtype[i] == BIGINT) strcat(format_default,BIGINT_FORMAT " ");
vformat[i] = NULL;
}
@ -437,7 +438,7 @@ int DumpCustom::count()
// customize by adding to if statement
if (thresh_array[ithresh] == ID) {
int *tag = atom->tag;
tagint *tag = atom->tag;
for (i = 0; i < nlocal; i++) dchoose[i] = tag[i];
ptr = dchoose;
nstride = 1;
@ -894,11 +895,11 @@ int DumpCustom::count()
/* ---------------------------------------------------------------------- */
void DumpCustom::pack(int *ids)
void DumpCustom::pack(tagint *ids)
{
for (int n = 0; n < size_one; n++) (this->*pack_choice[n])(n);
if (ids) {
int *tag = atom->tag;
tagint *tag = atom->tag;
for (int i = 0; i < nchoose; i++)
ids[i] = tag[clist[i]];
}
@ -929,6 +930,9 @@ int DumpCustom::convert_string(int n, double *mybuf)
offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]);
else if (vtype[j] == STRING)
offset += sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]);
else if (vtype[j] == BIGINT)
offset += sprintf(&sbuf[offset],vformat[j],
static_cast<bigint> (mybuf[m]));
m++;
}
offset += sprintf(&sbuf[offset],"\n");
@ -973,6 +977,8 @@ void DumpCustom::write_lines(int n, double *mybuf)
else if (vtype[j] == DOUBLE) fprintf(fp,vformat[j],mybuf[m]);
else if (vtype[j] == STRING)
fprintf(fp,vformat[j],typenames[(int) mybuf[m]]);
else if (vtype[j] == BIGINT)
fprintf(fp,vformat[j],static_cast<bigint> (mybuf[m]));
m++;
}
fprintf(fp,"\n");
@ -991,7 +997,8 @@ int DumpCustom::parse_fields(int narg, char **arg)
if (strcmp(arg[iarg],"id") == 0) {
pack_choice[i] = &DumpCustom::pack_id;
vtype[i] = INT;
if (sizeof(tagint) == sizeof(smallint)) vtype[i] = INT;
else vtype[i] = BIGINT;
} else if (strcmp(arg[iarg],"mol") == 0) {
if (!atom->molecule_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
@ -1706,7 +1713,7 @@ void DumpCustom::pack_variable(int n)
void DumpCustom::pack_id(int n)
{
int *tag = atom->tag;
tagint *tag = atom->tag;
for (int i = 0; i < nchoose; i++) {
buf[n] = tag[clist[i]];