forked from lijiext/lammps
formatting changes
This commit is contained in:
parent
1dffb0cf82
commit
b34109af60
|
@ -38,12 +38,12 @@ using namespace LAMMPS_NS;
|
|||
* ----------------------------------------------------------------------*/
|
||||
ComputePressureUef::ComputePressureUef(LAMMPS *lmp, int narg, char **arg) :
|
||||
ComputePressure(lmp, narg, arg)
|
||||
{
|
||||
ext_flags[0] = true;
|
||||
ext_flags[1] = true;
|
||||
ext_flags[2] = true;
|
||||
in_fix=false;
|
||||
}
|
||||
{
|
||||
ext_flags[0] = true;
|
||||
ext_flags[1] = true;
|
||||
ext_flags[2] = true;
|
||||
in_fix=false;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
* Check for the uef fix
|
||||
|
@ -54,8 +54,7 @@ void ComputePressureUef::init()
|
|||
// check to make sure the other uef fix is on
|
||||
// borrowed from Pieter's nvt/sllod code
|
||||
int i=0;
|
||||
for (i=0; i<modify->nfix; i++)
|
||||
{
|
||||
for (i=0; i<modify->nfix; i++) {
|
||||
if (strcmp(modify->fix[i]->style,"nvt/uef")==0)
|
||||
break;
|
||||
if (strcmp(modify->fix[i]->style,"npt/uef")==0)
|
||||
|
@ -87,18 +86,15 @@ double ComputePressureUef::compute_scalar()
|
|||
|
||||
int k =0;
|
||||
scalar = 0;
|
||||
if (ext_flags[0])
|
||||
{
|
||||
if (ext_flags[0]) {
|
||||
scalar += vector[0];
|
||||
k++;
|
||||
}
|
||||
if (ext_flags[1])
|
||||
{
|
||||
if (ext_flags[1]) {
|
||||
scalar += vector[1];
|
||||
k++;
|
||||
}
|
||||
if (ext_flags[2])
|
||||
{
|
||||
if (ext_flags[2]) {
|
||||
scalar += vector[2];
|
||||
k++;
|
||||
}
|
||||
|
@ -179,9 +175,11 @@ void ComputePressureUef::virial_rot(double *x, const double r[3][3])
|
|||
{
|
||||
|
||||
double t[3][3];
|
||||
|
||||
// [00 10 20 ] [ 0 3 4 ] [00 01 02 ]
|
||||
// [01 11 21 ] [ 3 1 5 ] [10 11 12 ]
|
||||
// [02 12 22 ] [ 4 5 2 ] [20 21 22 ]
|
||||
|
||||
for (int k = 0; k<3; ++k)
|
||||
{
|
||||
t[0][k] = x[0]*r[0][k] + x[3]*r[1][k] + x[4]*r[2][k];
|
||||
|
@ -195,4 +193,3 @@ void ComputePressureUef::virial_rot(double *x, const double r[3][3])
|
|||
x[5] = r[0][1]*t[0][2] + r[1][1]*t[1][2] + r[2][1]*t[2][2];
|
||||
x[2] = r[0][2]*t[0][2] + r[1][2]*t[1][2] + r[2][2]*t[2][2];
|
||||
}
|
||||
|
||||
|
|
|
@ -42,8 +42,7 @@ void ComputeTempUef::init()
|
|||
// check to make sure the other uef fix is on
|
||||
// borrowed from Pieter's nvt/sllod code
|
||||
int i=0;
|
||||
for (i=0; i<modify->nfix; i++)
|
||||
{
|
||||
for (i=0; i<modify->nfix; i++) {
|
||||
if (strcmp(modify->fix[i]->style,"nvt/uef")==0)
|
||||
break;
|
||||
if (strcmp(modify->fix[i]->style,"npt/uef")==0)
|
||||
|
@ -61,8 +60,7 @@ void ComputeTempUef::init()
|
|||
void ComputeTempUef::compute_vector()
|
||||
{
|
||||
ComputeTemp::compute_vector();
|
||||
if (rot_flag)
|
||||
{
|
||||
if (rot_flag) {
|
||||
double rot[3][3];
|
||||
( (FixNHUef*) modify->fix[ifix_uef])->get_rot(rot);
|
||||
virial_rot(vector,rot);
|
||||
|
@ -94,8 +92,7 @@ void ComputeTempUef::virial_rot(double *x, const double r[3][3])
|
|||
// [00 10 20 ] [ 0 3 4 ] [00 01 02 ]
|
||||
// [01 11 21 ] [ 3 1 5 ] [10 11 12 ]
|
||||
// [02 12 22 ] [ 4 5 2 ] [20 21 22 ]
|
||||
for (int k = 0; k<3; ++k)
|
||||
{
|
||||
for (int k = 0; k<3; ++k) {
|
||||
t[0][k] = x[0]*r[0][k] + x[3]*r[1][k] + x[4]*r[2][k];
|
||||
t[1][k] = x[3]*r[0][k] + x[1]*r[1][k] + x[5]*r[2][k];
|
||||
t[2][k] = x[4]*r[0][k] + x[5]*r[1][k] + x[2]*r[2][k];
|
||||
|
@ -107,4 +104,3 @@ void ComputeTempUef::virial_rot(double *x, const double r[3][3])
|
|||
x[5] = r[0][1]*t[0][2] + r[1][1]*t[1][2] + r[2][1]*t[2][2];
|
||||
x[2] = r[0][2]*t[0][2] + r[1][2]*t[1][2] + r[2][2]*t[2][2];
|
||||
}
|
||||
|
||||
|
|
Loading…
Reference in New Issue