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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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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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34
src/thermo.cpp
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@ -133,19 +133,18 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
// format strings
format_multi = (char *) "---------------- Step %8d ----- "
"CPU = %11.4f (sec) ----------------";
char *bigint_format = BIGINT_FORMAT;
char *fformat_multi = (char *) "---------------- Step %%8%s ----- "
"CPU = %%11.4f (sec) ----------------";
sprintf(format_multi,fformat_multi,&bigint_format[1]);
format_float_one_def = (char *) "%12.8g";
format_float_multi_def = (char *) "%14.4f";
format_int_one_def = (char *) "%8d";
format_int_multi_def = (char *) "%14d";
if (sizeof(bigint) == 8) {
format_bigint_one_def = (char *) "%8ld";
format_bigint_multi_def = (char *) "%14ld";
} else if (sizeof(bigint) == 4) {
format_bigint_one_def = (char *) "%8d";
format_bigint_multi_def = (char *) "%14d";
}
sprintf(format_bigint_one_def,"%%8%s",&bigint_format[1]);
sprintf(format_bigint_multi_def,"%%14%s",&bigint_format[1]);
format_float_user = NULL;
format_int_user = NULL;
format_bigint_user = NULL;
@ -281,7 +280,7 @@ void Thermo::compute(int flag)
int i;
firststep = flag;
int ntimestep = update->ntimestep;
bigint ntimestep = update->ntimestep;
// check for lost atoms
// turn off normflag if natoms = 0 to avoid divide by 0
@ -629,11 +628,11 @@ void Thermo::parse_fields(char *str)
while (word) {
if (strcmp(word,"step") == 0) {
addfield("Step",&Thermo::compute_step,INT);
addfield("Step",&Thermo::compute_step,BIGINT);
} else if (strcmp(word,"elapsed") == 0) {
addfield("Elapsed",&Thermo::compute_elapsed,INT);
addfield("Elapsed",&Thermo::compute_elapsed,BIGINT);
} else if (strcmp(word,"elaplong") == 0) {
addfield("Elaplong",&Thermo::compute_elapsed_long,INT);
addfield("Elaplong",&Thermo::compute_elapsed_long,BIGINT);
} else if (strcmp(word,"dt") == 0) {
addfield("Dt",&Thermo::compute_dt,FLOAT);
} else if (strcmp(word,"cpu") == 0) {
@ -942,7 +941,6 @@ int Thermo::evaluate_keyword(char *word, double *answer)
if (strcmp(word,"step") == 0) {
compute_step();
dvalue = ivalue;
} else if (strcmp(word,"elapsed") == 0) {
if (update->whichflag == 0)
@ -1356,27 +1354,27 @@ void Thermo::compute_variable()
one method for every keyword thermo can output
called by compute() or evaluate_keyword()
compute will have already been called
set ivalue/dvalue if value is integer/double
set ivalue/dvalue/bivalue if value is int/double/bigint
customize a new keyword by adding a method
------------------------------------------------------------------------- */
void Thermo::compute_step()
{
ivalue = update->ntimestep;
bivalue = update->ntimestep;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_elapsed()
{
ivalue = update->ntimestep - update->firststep;
bivalue = update->ntimestep - update->firststep;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_elapsed_long()
{
ivalue = update->ntimestep - update->beginstep;
bivalue = update->ntimestep - update->beginstep;
}
/* ---------------------------------------------------------------------- */