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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3564 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-12-17 22:20:32 +00:00
parent af93705f78
commit d6202909fd
7 changed files with 527 additions and 13 deletions
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16
src/output.cpp
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@ -133,12 +133,13 @@ void Output::setup(int flag)
// will not write on last step of run unless multiple of every
// set next_dump_any to smallest next_dump
// if no dumps, set next_dump_any to last+1 so will not influence next
// dump custom/cfg may invoke computes so wrap with clear/add
// wrap dumps that invoke computes with clear/add
if (ndump && update->restrict_output == 0) {
for (int idump = 0; idump < ndump; idump++) {
if (strcmp(dump[idump]->style,"custom") == 0 ||
strcmp(dump[idump]->style,"cfg") == 0)
strcmp(dump[idump]->style,"cfg") == 0 ||
strcmp(dump[idump]->style,"local") == 0)
modify->clearstep_compute();
if ((ntimestep % dump_every[idump] == 0 &&
last_dump[idump] != ntimestep) || last_dump[idump] < 0) {
@ -148,7 +149,8 @@ void Output::setup(int flag)
next_dump[idump] =
(ntimestep/dump_every[idump])*dump_every[idump] + dump_every[idump];
if (strcmp(dump[idump]->style,"custom") == 0 ||
strcmp(dump[idump]->style,"cfg") == 0)
strcmp(dump[idump]->style,"cfg") == 0 ||
strcmp(dump[idump]->style,"local") == 0)
modify->addstep_compute(next_dump[idump]);
if (idump) next_dump_any = MYMIN(next_dump_any,next_dump[idump]);
else next_dump_any = next_dump[0];
@ -201,19 +203,21 @@ void Output::setup(int flag)
void Output::write(int ntimestep)
{
// next_dump does not force output on last step of run
// dump custom/cfg may invoke computes so wrap with clear/add
// wrap dumps that invoke computes with clear/add
if (next_dump_any == ntimestep) {
for (int idump = 0; idump < ndump; idump++) {
if (next_dump[idump] == ntimestep && last_dump[idump] != ntimestep) {
if (strcmp(dump[idump]->style,"custom") == 0 ||
strcmp(dump[idump]->style,"cfg") == 0)
strcmp(dump[idump]->style,"cfg") == 0 ||
strcmp(dump[idump]->style,"local") == 0)
modify->clearstep_compute();
dump[idump]->write();
last_dump[idump] = ntimestep;
next_dump[idump] += dump_every[idump];
if (strcmp(dump[idump]->style,"custom") == 0 ||
strcmp(dump[idump]->style,"cfg") == 0)
strcmp(dump[idump]->style,"cfg") == 0 ||
strcmp(dump[idump]->style,"local") == 0)
modify->addstep_compute(next_dump[idump]);
}
if (idump) next_dump_any = MYMIN(next_dump_any,next_dump[idump]);