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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2364 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-01-09 21:31:31 +00:00
parent d2dd4068b6
commit 25baa261e9
11 changed files with 259 additions and 214 deletions
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295
src/thermo.cpp
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@ -53,6 +53,7 @@ using namespace LAMMPS_NS;
enum{IGNORE,WARN,ERROR}; // same as write_restart.cpp
enum{ONELINE,MULTILINE};
enum{INT,FLOAT};
enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM};
#define MAXLINE 1024
#define DELTA 8
@ -268,16 +269,18 @@ void Thermo::compute(int flag)
// invoke Compute methods needed for thermo keywords
// which = 0 is global scalar, which = 1 is global vector
for (i = 0; i < ncompute; i++) {
for (i = 0; i < ncompute; i++)
if (compute_which[i] == 0) {
if (computes[i]->invoked_scalar != ntimestep)
if (!(computes[i]->invoked_flag & INVOKED_SCALAR)) {
computes[i]->compute_scalar();
computes[i]->invoked_flag |= INVOKED_SCALAR;
}
} else {
if (computes[i]->invoked_vector != ntimestep)
if (!(computes[i]->invoked_flag & INVOKED_VECTOR)) {
computes[i]->compute_vector();
computes[i]->invoked_flag |= INVOKED_VECTOR;
}
}
computes[i]->invoked_flag = 1;
}
// if lineflag = MULTILINE, prepend step/cpu header line
@ -826,13 +829,12 @@ void Thermo::create_compute(char *id, char *cstyle, char *extra)
int Thermo::evaluate_keyword(char *word, double *answer)
{
// invoke a lo-level thermo routine to compute the variable value
// if keyword requires a compute, is error if thermo doesn't use the compute
// if in middle of run and needed compute is not current, invoke it
// if keyword requires a compute, error if thermo doesn't use the compute
// if inbetween runs and needed compute is not current, error
// set invoked flag for pe and pressure for keywords that use them
// this insures tallying on future needed steps via clearstep/addstep
// if in middle of run and needed compute is not current, invoke it
// for keywords that use pe indirectly (evdwl, ebond, etc):
// check if energy was tallied on this timestep and set pe->invoked_flag
// this will trigger next timestep for energy tallying via addstep()
if (strcmp(word,"step") == 0) {
compute_step();
@ -848,168 +850,196 @@ int Thermo::evaluate_keyword(char *word, double *answer)
} else if (strcmp(word,"temp") == 0) {
if (!temperature)
error->all("Thermo keyword in variable requires thermo to use/init temp");
if (temperature->invoked_scalar != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else temperature->compute_scalar();
error->all("Thermo keyword in variable requires "
"thermo to use/init temp");
if (update->whichflag < 0) {
if (temperature->invoked_scalar != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
}
compute_temp();
} else if (strcmp(word,"press") == 0) {
if (!pressure)
error->all("Thermo keyword in variable requires thermo to use/init press");
if (pressure->invoked_scalar != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else pressure->compute_scalar();
error->all("Thermo keyword in variable requires "
"thermo to use/init press");
if (update->whichflag < 0) {
if (pressure->invoked_scalar != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_SCALAR)) {
pressure->compute_scalar();
pressure->invoked_flag |= INVOKED_SCALAR;
}
pressure->invoked_flag = 1;
compute_press();
} else if (strcmp(word,"pe") == 0) {
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
if (pe->invoked_scalar != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else pe->compute_scalar();
if (update->whichflag < 0) {
if (pe->invoked_scalar != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pe->invoked_flag & INVOKED_SCALAR)) {
pe->compute_scalar();
pe->invoked_flag |= INVOKED_SCALAR;
}
pe->invoked_flag = 1;
compute_pe();
} else if (strcmp(word,"ke") == 0) {
if (!temperature)
error->all("Thermo keyword in variable requires thermo to use/init temp");
if (temperature->invoked_scalar != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else temperature->compute_scalar();
error->all("Thermo keyword in variable requires "
"thermo to use/init temp");
if (update->whichflag < 0) {
if (temperature->invoked_scalar != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
}
compute_ke();
} else if (strcmp(word,"etotal") == 0) {
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
if (pe->invoked_scalar != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else pe->compute_scalar();
if (update->whichflag < 0) {
if (pe->invoked_scalar != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pe->invoked_flag & INVOKED_SCALAR)) {
pe->compute_scalar();
pe->invoked_flag |= INVOKED_SCALAR;
}
if (!temperature)
error->all("Thermo keyword in variable requires thermo to use/init temp");
if (temperature->invoked_scalar != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else temperature->compute_scalar();
error->all("Thermo keyword in variable requires "
"thermo to use/init temp");
if (update->whichflag < 0) {
if (temperature->invoked_scalar != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
}
pe->invoked_flag = 1;
compute_etotal();
} else if (strcmp(word,"enthalpy") == 0) {
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
if (pe->invoked_scalar != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else pe->compute_scalar();
if (update->whichflag < 0) {
if (pe->invoked_scalar != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pe->invoked_flag & INVOKED_SCALAR)) {
pe->compute_scalar();
pe->invoked_flag |= INVOKED_SCALAR;
}
if (!temperature)
error->all("Thermo keyword in variable requires thermo to use/init temp");
if (temperature->invoked_scalar != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else temperature->compute_scalar();
error->all("Thermo keyword in variable requires "
"thermo to use/init temp");
if (update->whichflag < 0) {
if (temperature->invoked_scalar != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
}
if (!pressure)
error->all("Thermo keyword in variable requires thermo to use/init press");
if (pressure->invoked_scalar != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else pressure->compute_scalar();
error->all("Thermo keyword in variable requires "
"thermo to use/init press");
if (update->whichflag < 0) {
if (pressure->invoked_scalar != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_SCALAR)) {
pressure->compute_scalar();
pressure->invoked_flag |= INVOKED_SCALAR;
}
pe->invoked_flag = 1;
pressure->invoked_flag = 1;
compute_enthalpy();
} else if (strcmp(word,"evdwl") == 0) {
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
if (update->eflag_global != update->ntimestep)
error->all("Energy was not tallied on needed timestep");
pe->invoked_flag = 1;
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
compute_evdwl();
} else if (strcmp(word,"ecoul") == 0) {
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
if (update->eflag_global != update->ntimestep)
error->all("Energy was not tallied on needed timestep");
pe->invoked_flag = 1;
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
compute_ecoul();
} else if (strcmp(word,"epair") == 0) {
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
if (update->eflag_global != update->ntimestep)
error->all("Energy was not tallied on needed timestep");
pe->invoked_flag = 1;
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
compute_epair();
} else if (strcmp(word,"ebond") == 0) {
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
if (update->eflag_global != update->ntimestep)
error->all("Energy was not tallied on needed timestep");
pe->invoked_flag = 1;
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
compute_ebond();
} else if (strcmp(word,"eangle") == 0) {
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
if (update->eflag_global != update->ntimestep)
error->all("Energy was not tallied on needed timestep");
pe->invoked_flag = 1;
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
compute_eangle();
} else if (strcmp(word,"edihed") == 0) {
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
if (update->eflag_global != update->ntimestep)
error->all("Energy was not tallied on needed timestep");
pe->invoked_flag = 1;
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
compute_edihed();
} else if (strcmp(word,"eimp") == 0) {
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
if (update->eflag_global != update->ntimestep)
error->all("Energy was not tallied on needed timestep");
pe->invoked_flag = 1;
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
compute_eimp();
} else if (strcmp(word,"emol") == 0) {
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
if (update->eflag_global != update->ntimestep)
error->all("Energy was not tallied on needed timestep");
pe->invoked_flag = 1;
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
compute_emol();
} else if (strcmp(word,"elong") == 0) {
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
if (update->eflag_global != update->ntimestep)
error->all("Energy was not tallied on needed timestep");
pe->invoked_flag = 1;
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
compute_elong();
} else if (strcmp(word,"etail") == 0) {
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
if (update->eflag_global != update->ntimestep)
error->all("Energy was not tallied on needed timestep");
pe->invoked_flag = 1;
if (!pe)
error->all("Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
compute_etail();
} else if (strcmp(word,"vol") == 0) compute_vol();
@ -1030,68 +1060,86 @@ int Thermo::evaluate_keyword(char *word, double *answer)
else if (strcmp(word,"pxx") == 0) {
if (!pressure)
error->all("Thermo keyword in variable requires thermo to use/init press");
if (pressure->invoked_vector != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else pressure->compute_vector();
error->all("Thermo keyword in variable requires "
"thermo to use/init press");
if (update->whichflag < 0) {
if (pressure->invoked_vector != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
}
pressure->invoked_flag = 1;
compute_pxx();
} else if (strcmp(word,"pyy") == 0) {
if (!pressure)
error->all("Thermo keyword in variable requires thermo to use/init press");
if (pressure->invoked_vector != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else pressure->compute_vector();
error->all("Thermo keyword in variable requires "
"thermo to use/init press");
if (update->whichflag < 0) {
if (pressure->invoked_vector != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
}
pressure->invoked_flag = 1;
compute_pyy();
} else if (strcmp(word,"pzz") == 0) {
if (!pressure)
error->all("Thermo keyword in variable requires thermo to use/init press");
if (pressure->invoked_vector != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else pressure->compute_vector();
error->all("Thermo keyword in variable requires "
"thermo to use/init press");
if (update->whichflag < 0) {
if (pressure->invoked_vector != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
}
pressure->invoked_flag = 1;
compute_pzz();
} else if (strcmp(word,"pxy") == 0) {
if (!pressure)
error->all("Thermo keyword in variable requires thermo to use/init press");
if (pressure->invoked_vector != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else pressure->compute_vector();
error->all("Thermo keyword in variable requires "
"thermo to use/init press");
if (update->whichflag < 0) {
if (pressure->invoked_vector != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
}
pressure->invoked_flag = 1;
compute_pxy();
} else if (strcmp(word,"pxz") == 0) {
if (!pressure)
error->all("Thermo keyword in variable requires thermo to use/init press");
if (pressure->invoked_vector != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else pressure->compute_vector();
error->all("Thermo keyword in variable requires "
"thermo to use/init press");
if (update->whichflag < 0) {
if (pressure->invoked_vector != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
}
pressure->invoked_flag = 1;
compute_pxz();
} else if (strcmp(word,"pyz") == 0) {
if (!pressure)
error->all("Thermo keyword in variable requires thermo to use/init press");
if (pressure->invoked_vector != update->ntimestep) {
if (update->whichflag < 0)
error->all("Compute used in variable thermo keyword is not current");
else pressure->compute_vector();
error->all("Thermo keyword in variable requires "
"thermo to use/init press");
if (update->whichflag < 0) {
if (pressure->invoked_vector != update->ntimestep)
error->all("Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
}
pressure->invoked_flag = 1;
compute_pyz();
} else return 1;
@ -1146,8 +1194,7 @@ void Thermo::compute_fix()
void Thermo::compute_variable()
{
int index = field2index[ifield];
dvalue = input->variable->compute_equal(variables[index]);
dvalue = input->variable->compute_equal(variables[field2index[ifield]]);
}
/* ----------------------------------------------------------------------