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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_dcd.cpp
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@ -69,7 +69,7 @@ DumpDCD::DumpDCD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
// allocate global array for atom coords
bigint n = group->count(igroup);
if (n > MAXSMALLINT) error->all("Too many atoms for dump dcd");
if (n > MAXSMALLINT/sizeof(float)) error->all("Too many atoms for dump dcd");
natoms = static_cast<int> (n);
coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
@ -125,6 +125,8 @@ void DumpDCD::openfile()
void DumpDCD::write_header(bigint n)
{
if (n != natoms) error->all("Dump dcd of non-matching # of atoms");
if (update->ntimestep > MAXSMALLINT)
error->all("Too big a timestep for dump dcd");
// first time, write header for entire file
@ -323,14 +325,16 @@ void DumpDCD::write_dcd_header(const char *remarks)
time_t cur_time;
struct tm *tmbuf;
int ntimestep = update->ntimestep;
out_integer = 84;
fwrite_int32(fp,out_integer);
strcpy(title_string,"CORD");
fwrite(title_string,4,1,fp);
fwrite_int32(fp,0); // NFILE = # of snapshots in file
fwrite_int32(fp,update->ntimestep); // START = timestep of first snapshot
fwrite_int32(fp,ntimestep); // START = timestep of first snapshot
fwrite_int32(fp,nevery_save); // SKIP = interval between snapshots
fwrite_int32(fp,update->ntimestep); // NSTEP = timestep of last snapshot
fwrite_int32(fp,ntimestep); // NSTEP = timestep of last snapshot
fwrite_int32(fp,0); // NAMD writes NSTEP or ISTART
fwrite_int32(fp,0);
fwrite_int32(fp,0);