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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2937 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-07-01 20:28:37 +00:00
parent b58c43a5ec
commit c318361d2f
15 changed files with 97 additions and 101 deletions
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32
src/compute_pressure.cpp
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@ -31,6 +31,8 @@
using namespace LAMMPS_NS;
enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM};
/* ---------------------------------------------------------------------- */
ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
@ -50,10 +52,10 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
// insure it is valid for temperature computation
int n = strlen(arg[3]) + 1;
id_pre = new char[n];
strcpy(id_pre,arg[3]);
id_temp = new char[n];
strcpy(id_temp,arg[3]);
int icompute = modify->find_compute(id_pre);
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Could not find compute pressure temp ID");
if (modify->compute[icompute]->tempflag == 0)
error->all("Compute pressure temp ID does not compute temperature");
@ -98,6 +100,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
ComputePressure::~ComputePressure()
{
delete [] id_temp;
delete [] vector;
delete [] vptr;
}
@ -113,7 +116,7 @@ void ComputePressure::init()
// set temperature compute, must be done in init()
// fixes could have changed or compute_modify could have changed it
int icompute = modify->find_compute(id_pre);
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Could not find compute pressure temp ID");
temperature = modify->compute[icompute];
@ -169,9 +172,10 @@ double ComputePressure::compute_scalar()
double t;
if (keflag) {
if (temperature->invoked_scalar == update->ntimestep)
t = temperature->scalar;
else t = temperature->compute_scalar();
if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
t = temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
} else t = temperature->scalar;
}
if (dimension == 3) {
@ -210,8 +214,10 @@ void ComputePressure::compute_vector()
double *ke_tensor;
if (keflag) {
if (temperature->invoked_vector != update->ntimestep)
if (!(temperature->invoked_flag & INVOKED_VECTOR)) {
temperature->compute_vector();
temperature->invoked_flag |= INVOKED_VECTOR;
}
ke_tensor = temperature->vector;
}
@ -269,3 +275,13 @@ void ComputePressure::virial_compute(int n, int ndiag)
if (force->pair && force->pair->tail_flag)
for (i = 0; i < ndiag; i++) virial[i] += force->pair->ptail * inv_volume;
}
/* ---------------------------------------------------------------------- */
void ComputePressure::reset_extra_compute(char *id_new)
{
delete [] id_temp;
int n = strlen(id_new) + 1;
id_temp = new char[n];
strcpy(id_temp,id_new);
}