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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-10-30 20:04:06 +00:00
parent 0aa77408f8
commit 354e20f431
1219 changed files with 10111 additions and 10111 deletions
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36
src/dump_custom.cpp
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@ -11,9 +11,9 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "math.h"
#include "stdlib.h"
#include "string.h"
#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "dump_custom.h"
#include "atom.h"
#include "force.h"
@ -104,7 +104,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
ioptional = parse_fields(narg,arg);
if (ioptional < narg &&
if (ioptional < narg &&
strcmp(style,"image") != 0 && strcmp(style,"movie") != 0)
error->all(FLERR,"Invalid attribute in dump custom command");
size_one = nfield = ioptional - 5;
@ -581,7 +581,7 @@ int DumpCustom::count()
imageint *image = atom->image;
double yprd = domain->yprd;
for (i = 0; i < nlocal; i++)
dchoose[i] = x[i][1] +
dchoose[i] = x[i][1] +
((image[i] >> IMGBITS & IMGMASK) - IMGMAX) * yprd;
ptr = dchoose;
nstride = 1;
@ -637,7 +637,7 @@ int DumpCustom::count()
double boxxlo = domain->boxlo[0];
double invxprd = 1.0/domain->xprd;
for (i = 0; i < nlocal; i++)
dchoose[i] = (x[i][0] - boxxlo) * invxprd +
dchoose[i] = (x[i][0] - boxxlo) * invxprd +
(image[i] & IMGMASK) - IMGMAX;
ptr = dchoose;
nstride = 1;
@ -649,7 +649,7 @@ int DumpCustom::count()
double invyprd = 1.0/domain->yprd;
for (i = 0; i < nlocal; i++)
dchoose[i] =
(x[i][1] - boxylo) * invyprd +
(x[i][1] - boxylo) * invyprd +
(image[i] >> IMGBITS & IMGMASK) - IMGMAX;
ptr = dchoose;
nstride = 1;
@ -660,7 +660,7 @@ int DumpCustom::count()
double boxzlo = domain->boxlo[2];
double invzprd = 1.0/domain->zprd;
for (i = 0; i < nlocal; i++)
dchoose[i] = (x[i][2] - boxzlo) * invzprd +
dchoose[i] = (x[i][2] - boxzlo) * invzprd +
(image[i] >> IMG2BITS) - IMGMAX;
ptr = dchoose;
nstride = 1;
@ -949,13 +949,13 @@ int DumpCustom::convert_string(int n, double *mybuf)
}
for (j = 0; j < size_one; j++) {
if (vtype[j] == INT)
if (vtype[j] == INT)
offset += sprintf(&sbuf[offset],vformat[j],static_cast<int> (mybuf[m]));
else if (vtype[j] == DOUBLE)
else if (vtype[j] == DOUBLE)
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)
else if (vtype[j] == BIGINT)
offset += sprintf(&sbuf[offset],vformat[j],
static_cast<bigint> (mybuf[m]));
m++;
@ -1002,7 +1002,7 @@ 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)
else if (vtype[j] == BIGINT)
fprintf(fp,vformat[j],static_cast<bigint> (mybuf[m]));
m++;
}
@ -1306,7 +1306,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
n = atom->find_custom(suffix,tmp);
if (n < 0)
error->all(FLERR,"Could not find custom per-atom property ID");
if (tmp != 1)
error->all(FLERR,"Custom per-atom property ID is not floating point");
@ -1328,7 +1328,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
n = atom->find_custom(suffix,tmp);
if (n < 0)
error->all(FLERR,"Could not find custom per-atom property ID");
if (tmp != 0)
error->all(FLERR,"Custom per-atom property ID is not integer");
@ -1438,7 +1438,7 @@ int DumpCustom::add_custom(char *id, int flag)
memory->srealloc(id_custom,(ncustom+1)*sizeof(char *),"dump:id_custom");
flag_custom = (int *)
memory->srealloc(flag_custom,(ncustom+1)*sizeof(int),"dump:flag_custom");
int n = strlen(id) + 1;
id_custom[ncustom] = new char[n];
strcpy(id_custom[ncustom],id);
@ -1703,7 +1703,7 @@ int DumpCustom::modify_param(int narg, char **arg)
int tmp = -1;
n = atom->find_custom(suffix,tmp);
if ((n < 0) || (tmp != 1))
if ((n < 0) || (tmp != 1))
error->all(FLERR,"Could not find dump modify "
"custom atom floating point property ID");
@ -1724,7 +1724,7 @@ int DumpCustom::modify_param(int narg, char **arg)
int tmp = -1;
n = atom->find_custom(suffix,tmp);
if ((n < 0) || (tmp != 0))
if ((n < 0) || (tmp != 0))
error->all(FLERR,"Could not find dump modify "
"custom atom integer property ID");
@ -1830,7 +1830,7 @@ void DumpCustom::pack_variable(int n)
void DumpCustom::pack_custom(int n)
{
int index = field2index[n];
if (flag_custom[index] == 0) { // integer