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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5520 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-01-11 00:41:00 +00:00
parent 4bc2d6f332
commit 82ec94916d
79 changed files with 458 additions and 315 deletions
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10
src/dump_custom.cpp
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@ -246,8 +246,7 @@ void DumpCustom::write_header(bigint ndump)
void DumpCustom::header_binary(bigint ndump)
{
bigint ntimestep = update->ntimestep;
fwrite(&ntimestep,sizeof(int),1,fp);
fwrite(&update->ntimestep,sizeof(bigint),1,fp);
fwrite(&ndump,sizeof(bigint),1,fp);
fwrite(&domain->triclinic,sizeof(int),1,fp);
fwrite(&boxxlo,sizeof(double),1,fp);
@ -267,7 +266,7 @@ void DumpCustom::header_binary(bigint ndump)
void DumpCustom::header_binary_triclinic(bigint ndump)
{
fwrite(&update->ntimestep,sizeof(int),1,fp);
fwrite(&update->ntimestep,sizeof(bigint),1,fp);
fwrite(&ndump,sizeof(bigint),1,fp);
fwrite(&domain->triclinic,sizeof(int),1,fp);
fwrite(&boxxlo,sizeof(double),1,fp);
@ -291,7 +290,7 @@ void DumpCustom::header_binary_triclinic(bigint ndump)
void DumpCustom::header_item(bigint ndump)
{
fprintf(fp,"ITEM: TIMESTEP\n");
fprintf(fp,"%d\n",update->ntimestep);
fprintf(fp,BIGINT_FORMAT_NL,update->ntimestep);
fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
fprintf(fp,BIGINT_FORMAT_NL,ndump);
fprintf(fp,"ITEM: BOX BOUNDS\n");
@ -306,7 +305,7 @@ void DumpCustom::header_item(bigint ndump)
void DumpCustom::header_item_triclinic(bigint ndump)
{
fprintf(fp,"ITEM: TIMESTEP\n");
fprintf(fp,"%d\n",update->ntimestep);
fprintf(fp,BIGINT_FORMAT_NL,update->ntimestep);
fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
fprintf(fp,BIGINT_FORMAT_NL,ndump);
fprintf(fp,"ITEM: BOX BOUNDS xy xz yz\n");
@ -344,7 +343,6 @@ int DumpCustom::count()
// invoke Computes for per-atom quantities
if (ncompute) {
int ntimestep = update->ntimestep;
for (i = 0; i < ncompute; i++)
if (!(compute[i]->invoked_flag & INVOKED_PERATOM)) {
compute[i]->compute_peratom();