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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4475 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-08-10 15:18:01 +00:00
parent 82aa640146
commit 514421d8fb
3 changed files with 38 additions and 3 deletions
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24
src/output.cpp
View File

@ -75,6 +75,7 @@ Output::Output(LAMMPS *lmp) : Pointers(lmp)
delete [] newarg;
thermo_every = 0;
var_thermo = NULL;
ndump = 0;
max_dump = 0;
@ -98,6 +99,7 @@ Output::Output(LAMMPS *lmp) : Pointers(lmp)
Output::~Output()
{
if (thermo) delete thermo;
delete [] var_thermo;
memory->sfree(every_dump);
memory->sfree(next_dump);
@ -118,6 +120,15 @@ Output::~Output()
void Output::init()
{
thermo->init();
if (thermo_every) delete [] var_thermo;
else if (var_thermo) {
ivar_thermo = input->variable->find(var_thermo);
if (ivar_thermo < 0)
error->all("Variable name for thermo every does not exist");
if (!input->variable->equalstyle(ivar_thermo))
error->all("Variable for thermo every is invalid style");
}
for (int i = 0; i < ndump; i++) dump[i]->init();
for (int i = 0; i < ndump; i++)
if (every_dump[i] == 0) {
@ -207,6 +218,11 @@ void Output::setup(int flag)
if (thermo_every) {
next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every;
next_thermo = MYMIN(next_thermo,update->laststep);
} else if (var_thermo) {
next_thermo = static_cast<int>
(input->variable->compute_equal(ivar_thermo));
if (next_thermo <= ntimestep)
error->all("Thermo every variable returned a bad timestep");
} else next_thermo = update->laststep;
modify->addstep_compute(next_thermo);
@ -279,7 +295,13 @@ void Output::write(int ntimestep)
modify->clearstep_compute();
thermo->compute(1);
last_thermo = ntimestep;
next_thermo += thermo_every;
if (thermo_every) next_thermo += thermo_every;
else {
next_thermo = static_cast<int>
(input->variable->compute_equal(ivar_thermo));
if (next_thermo <= ntimestep)
error->all("Thermo every variable returned a bad timestep");
}
next_thermo = MYMIN(next_thermo,update->laststep);
modify->addstep_compute(next_thermo);
}

2
src/output.h
View File

@ -25,6 +25,8 @@ class Output : protected Pointers {
int next_thermo; // next timestep for thermo output
int thermo_every; // thermo output every this many steps
int last_thermo; // last timestep thermo was output
char *var_thermo; // variable name for thermo frequency
int ivar_thermo; // variable index for thermo frequency
class Thermo *thermo; // Thermodynamic computations
int ndump; // # of Dumps defined

13
src/thermo.cpp
View File

@ -376,7 +376,18 @@ void Thermo::modify_params(int narg, char **arg)
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"temp") == 0) {
if (strcmp(arg[iarg],"every") == 0) {
if (iarg+2 > narg) error->all("Illegal thermo_modify command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
delete [] output->var_thermo;
int n = strlen(&arg[iarg+1][2]) + 1;
output->var_thermo = new char[n];
strcpy(output->var_thermo,&arg[iarg+1][2]);
n = 0;
} else error->all("Illegal thermo_modify command");
output->thermo_every = 0;
iarg += 2;
} else if (strcmp(arg[iarg],"temp") == 0) {
if (iarg+2 > narg) error->all("Illegal thermo_modify command");
if (index_temp < 0) error->all("Thermo style does not use temp");
delete [] id_compute[index_temp];