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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11036 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2013-11-21 20:47:55 +00:00
parent c223829854
commit 378ab5cce1
10 changed files with 373 additions and 42 deletions
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84
src/dump_atom.cpp
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@ -17,10 +17,14 @@
#include "atom.h"
#include "update.h"
#include "group.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
#define ONELINE 256
#define DELTA 1048576
/* ---------------------------------------------------------------------- */
DumpAtom::DumpAtom(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
@ -29,6 +33,8 @@ DumpAtom::DumpAtom(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
scale_flag = 1;
image_flag = 0;
buffer_allow = 1;
buffer_flag = 1;
format_default = NULL;
}
@ -96,9 +102,13 @@ void DumpAtom::init_style()
else if (scale_flag == 0 && image_flag == 1)
pack_choice = &DumpAtom::pack_noscale_image;
if (image_flag == 0) convert_choice = &DumpAtom::convert_noimage;
else convert_choice = &DumpAtom::convert_image;
if (binary) write_choice = &DumpAtom::write_binary;
else if (image_flag == 0) write_choice = &DumpAtom::write_noimage;
else if (image_flag == 1) write_choice = &DumpAtom::write_image;
else if (buffer_flag == 1) write_choice = &DumpAtom::write_string;
else if (image_flag == 0) write_choice = &DumpAtom::write_lines_noimage;
else if (image_flag == 1) write_choice = &DumpAtom::write_lines_image;
// open single file, one time only
@ -142,6 +152,13 @@ void DumpAtom::pack(int *ids)
/* ---------------------------------------------------------------------- */
int DumpAtom::convert_string(int n, double *mybuf)
{
return (this->*convert_choice)(n,mybuf);
}
/* ---------------------------------------------------------------------- */
void DumpAtom::write_data(int n, double *mybuf)
{
(this->*write_choice)(n,mybuf);
@ -388,6 +405,58 @@ void DumpAtom::pack_noscale_noimage(int *ids)
}
}
/* ----------------------------------------------------------------------
convert mybuf of doubles to one big formatted string in sbuf
return -1 if strlen exceeds an int, since used as arg in MPI calls in Dump
------------------------------------------------------------------------- */
int DumpAtom::convert_image(int n, double *mybuf)
{
int offset = 0;
int m = 0;
for (int i = 0; i < n; i++) {
if (offset + ONELINE > maxsbuf) {
if ((bigint) maxsbuf + DELTA > MAXSMALLINT) return -1;
maxsbuf += DELTA;
memory->grow(sbuf,maxsbuf,"dump:sbuf");
}
offset += sprintf(&sbuf[offset],format,
static_cast<int> (mybuf[m]),
static_cast<int> (mybuf[m+1]),
mybuf[m+2],mybuf[m+3],mybuf[m+4],
static_cast<int> (mybuf[m+5]),
static_cast<int> (mybuf[m+6]),
static_cast<int> (mybuf[m+7]));
m += size_one;
}
return offset;
}
/* ---------------------------------------------------------------------- */
int DumpAtom::convert_noimage(int n, double *mybuf)
{
int offset = 0;
int m = 0;
for (int i = 0; i < n; i++) {
if (offset + ONELINE > maxsbuf) {
if ((bigint) maxsbuf + DELTA > MAXSMALLINT) return -1;
maxsbuf += DELTA;
memory->grow(sbuf,maxsbuf,"dump:sbuf");
}
offset += sprintf(&sbuf[offset],format,
static_cast<int> (mybuf[m]),
static_cast<int> (mybuf[m+1]),
mybuf[m+2],mybuf[m+3],mybuf[m+4]);
m += size_one;
}
return offset;
}
/* ---------------------------------------------------------------------- */
void DumpAtom::write_binary(int n, double *mybuf)
@ -399,7 +468,14 @@ void DumpAtom::write_binary(int n, double *mybuf)
/* ---------------------------------------------------------------------- */
void DumpAtom::write_image(int n, double *mybuf)
void DumpAtom::write_string(int n, double *mybuf)
{
fwrite(mybuf,sizeof(char),n,fp);
}
/* ---------------------------------------------------------------------- */
void DumpAtom::write_lines_image(int n, double *mybuf)
{
int m = 0;
for (int i = 0; i < n; i++) {
@ -413,7 +489,7 @@ void DumpAtom::write_image(int n, double *mybuf)
/* ---------------------------------------------------------------------- */
void DumpAtom::write_noimage(int n, double *mybuf)
void DumpAtom::write_lines_noimage(int n, double *mybuf)
{
int m = 0;
for (int i = 0; i < n; i++) {