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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1059 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-10-18 21:47:59 +00:00
parent d7241b274d
commit ef7aaac85f
4 changed files with 156 additions and 202 deletions
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151
src/thermo.cpp
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@ -45,7 +45,6 @@ using namespace LAMMPS_NS;
// vol, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi
// pxx, pyy, pzz, pxy, pxz, pyz
// drot, grot (rotational KE for dipole and granular particles)
// tave, pave, eave, peave (time-averaged quantities)
// customize a new thermo style by adding a DEFINE to this list
@ -80,9 +79,6 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
lostflag = ERROR;
lostbefore = 0;
flushflag = 0;
nwindow = 10;
ncurrent_t = ncurrent_p = ncurrent_e = ncurrent_pe = -1;
npartial_t = npartial_p = npartial_e = npartial_pe = 0;
// set style and corresponding lineflag
// custom style builds its own line of keywords
@ -156,14 +152,6 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
format_f_def = (char *) "%14.4f";
format_int_user = NULL;
format_float_user = NULL;
// average quantities
tsum = psum = esum = pesum = 0.0;
tpast = new double[nwindow];
ppast = new double[nwindow];
epast = new double[nwindow];
pepast = new double[nwindow];
}
/* ---------------------------------------------------------------------- */
@ -186,13 +174,6 @@ Thermo::~Thermo()
delete [] format_int_user;
delete [] format_float_user;
// average arrays
delete [] tpast;
delete [] ppast;
delete [] epast;
delete [] pepast;
}
/* ---------------------------------------------------------------------- */
@ -536,23 +517,6 @@ void Thermo::modify_params(int narg, char **arg)
}
iarg += 3;
} else if (strcmp(arg[iarg],"window") == 0) {
if (iarg+2 > narg) error->all("Illegal thermo_modify command");
nwindow = atoi(arg[iarg+1]);
if (nwindow <= 0) error->all("Illegal thermo_modify command");
ncurrent_t = ncurrent_p = ncurrent_e = ncurrent_pe = -1;
npartial_t = npartial_p = npartial_e = npartial_pe = 0;
tsum = psum = esum = pesum = 0.0;
delete [] tpast;
delete [] ppast;
delete [] epast;
delete [] pepast;
tpast = new double[nwindow];
ppast = new double[nwindow];
epast = new double[nwindow];
pepast = new double[nwindow];
iarg += 2;
} else error->all("Illegal thermo_modify command");
}
}
@ -746,21 +710,6 @@ void Thermo::parse_fields(char *str)
addfield("RotKEgrn",&Thermo::compute_grot,FLOAT);
index_grot = add_compute(id_grot,0);
} else if (strcmp(word,"tave") == 0) {
addfield("T_ave",&Thermo::compute_tave,FLOAT);
index_temp = add_compute(id_temp,0);
} else if (strcmp(word,"pave") == 0) {
addfield("P_ave",&Thermo::compute_pave,FLOAT);
index_temp = add_compute(id_temp,0);
index_press = add_compute(id_press,0);
} else if (strcmp(word,"eave") == 0) {
addfield("E_ave",&Thermo::compute_eave,FLOAT);
peflag = 1;
index_temp = add_compute(id_temp,0);
} else if (strcmp(word,"peave") == 0) {
addfield("PE_ave",&Thermo::compute_peave,FLOAT);
peflag = 1;
// compute value = c_ID, fix value = f_ID, variable value = v_ID
// if no trailing [], then arg is set to 0, else arg is between []
// copy = at most 8 chars of ID to pass to addfield
@ -1004,10 +953,6 @@ int Thermo::evaluate_keyword(char *word, double *answer)
else if (strcmp(word,"drot") == 0) compute_drot();
else if (strcmp(word,"grot") == 0) compute_grot();
else if (strcmp(word,"tave") == 0) compute_tave();
else if (strcmp(word,"pave") == 0) compute_pave();
else if (strcmp(word,"eave") == 0) compute_eave();
else if (strcmp(word,"peave") == 0) compute_peave();
else return 1;
thermoflag = 1;
@ -1459,99 +1404,3 @@ void Thermo::compute_grot()
else dvalue = rotate_gran->compute_scalar();
if (normflag) dvalue /= natoms;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_tave()
{
compute_temp();
if (firststep == 0) {
if (npartial_t == 0) {
ncurrent_t = 0;
npartial_t = 1;
tsum = tpast[0] = dvalue;
}
dvalue = tsum/npartial_t;
} else {
ncurrent_t++;
if (ncurrent_t == nwindow) ncurrent_t = 0;
if (npartial_t == nwindow) tsum -= tpast[ncurrent_t];
else npartial_t++;
tpast[ncurrent_t] = dvalue;
tsum += tpast[ncurrent_t];
dvalue = tsum/npartial_t;
}
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_pave()
{
compute_press();
if (firststep == 0) {
if (npartial_p == 0) {
ncurrent_p = 0;
npartial_p = 1;
psum = ppast[0] = dvalue;
}
dvalue = psum/npartial_p;
} else {
ncurrent_p++;
if (ncurrent_p == nwindow) ncurrent_p = 0;
if (npartial_p == nwindow) psum -= ppast[ncurrent_p];
else npartial_p++;
ppast[ncurrent_p] = dvalue;
psum += ppast[ncurrent_p];
dvalue = psum/npartial_p;
}
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_eave()
{
compute_etotal();
if (firststep == 0) {
if (npartial_e == 0) {
ncurrent_e = 0;
npartial_e = 1;
esum = epast[0] = dvalue;
}
dvalue = esum/npartial_e;
} else {
ncurrent_e++;
if (ncurrent_e == nwindow) ncurrent_e = 0;
if (npartial_e == nwindow) esum -= epast[ncurrent_e];
else npartial_e++;
epast[ncurrent_e] = dvalue;
esum += epast[ncurrent_e];
dvalue = esum/npartial_e;
}
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_peave()
{
compute_pe();
if (firststep == 0) {
if (npartial_pe == 0) {
ncurrent_pe = 0;
npartial_pe = 1;
pesum = pepast[0] = dvalue;
}
dvalue = pesum/npartial_pe;
} else {
ncurrent_pe++;
if (ncurrent_pe == nwindow) ncurrent_pe = 0;
if (npartial_pe == nwindow) pesum -= pepast[ncurrent_pe];
else npartial_pe++;
pepast[ncurrent_pe] = dvalue;
pesum += pepast[ncurrent_pe];
dvalue = pesum/npartial_pe;
}
}