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formatting changes

This commit is contained in:
David Nicholson 2017-10-02 23:43:31 -04:00
parent 1dffb0cf82
commit b34109af60
2 changed files with 15 additions and 22 deletions
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27
src/USER-UEF/compute_pressure_uef.cpp
View File

@ -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];
}

10
src/USER-UEF/compute_temp_uef.cpp
View File

@ -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];
}