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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3871 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-03-03 18:40:02 +00:00
parent 41a9d99877
commit e00095d335
10 changed files with 447 additions and 238 deletions
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59
src/thermo.cpp
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@ -41,7 +41,8 @@ using namespace LAMMPS_NS;
// customize a new keyword by adding to this list:
// step, atoms, cpu, dt, temp, press, pe, ke, etotal, enthalpy
// step, elapsed, elaplong, dt, cpu
// atoms, temp, press, pe, ke, etotal, enthalpy
// evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail
// vol, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz, xlat, ylat, zlat
// pxx, pyy, pzz, pxy, pxz, pyz
@ -60,7 +61,7 @@ enum{SCALAR,VECTOR,ARRAY};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define MAXLINE 1024
#define MAXLINE 8192 // make this 4x longer than Input::MAXLINE
#define DELTA 8
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
@ -583,13 +584,17 @@ void Thermo::parse_fields(char *str)
if (strcmp(word,"step") == 0) {
addfield("Step",&Thermo::compute_step,INT);
} else if (strcmp(word,"atoms") == 0) {
addfield("Atoms",&Thermo::compute_atoms,INT);
} else if (strcmp(word,"cpu") == 0) {
addfield("CPU",&Thermo::compute_cpu,FLOAT);
} else if (strcmp(word,"elapsed") == 0) {
addfield("Elapsed",&Thermo::compute_elapsed,INT);
} else if (strcmp(word,"elaplong") == 0) {
addfield("Elaplong",&Thermo::compute_elapsed_long,INT);
} else if (strcmp(word,"dt") == 0) {
addfield("Dt",&Thermo::compute_dt,FLOAT);
} else if (strcmp(word,"cpu") == 0) {
addfield("CPU",&Thermo::compute_cpu,FLOAT);
} else if (strcmp(word,"atoms") == 0) {
addfield("Atoms",&Thermo::compute_atoms,INT);
} else if (strcmp(word,"temp") == 0) {
addfield("Temp",&Thermo::compute_temp,FLOAT);
index_temp = add_compute(id_temp,SCALAR);
@ -884,16 +889,28 @@ int Thermo::evaluate_keyword(char *word, double *answer)
compute_step();
dvalue = ivalue;
} else if (strcmp(word,"atoms") == 0) {
compute_atoms();
} else if (strcmp(word,"elapsed") == 0) {
if (update->whichflag == 0)
error->all("This variable thermo keyword cannot be used between runs");
compute_elapsed();
dvalue = ivalue;
} else if (strcmp(word,"elaplong") == 0) {
if (update->whichflag == 0)
error->all("This variable thermo keyword cannot be used between runs");
compute_elapsed_long();
dvalue = ivalue;
} else if (strcmp(word,"dt") == 0) {
compute_dt();
} else if (strcmp(word,"cpu") == 0) {
if (update->whichflag == 0) firststep = 0;
compute_cpu();
} else if (strcmp(word,"dt") == 0) {
compute_dt();
} else if (strcmp(word,"atoms") == 0) {
compute_atoms();
dvalue = ivalue;
} else if (strcmp(word,"temp") == 0) {
if (!temperature)
@ -1282,9 +1299,23 @@ void Thermo::compute_step()
/* ---------------------------------------------------------------------- */
void Thermo::compute_atoms()
void Thermo::compute_elapsed()
{
ivalue = static_cast<int> (natoms);
ivalue = update->ntimestep - update->firststep;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_elapsed_long()
{
ivalue = update->ntimestep - update->beginstep;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_dt()
{
dvalue = update->dt;
}
/* ---------------------------------------------------------------------- */
@ -1297,9 +1328,9 @@ void Thermo::compute_cpu()
/* ---------------------------------------------------------------------- */
void Thermo::compute_dt()
void Thermo::compute_atoms()
{
dvalue = update->dt;
ivalue = static_cast<int> (natoms);
}
/* ---------------------------------------------------------------------- */