formatting changes (b34109af) · Commits · 郑智淋 / lammps

src/USER-UEF/compute_pressure_uef.cpp

+12 −15

Original line number	Diff line number	Diff line
		@@ -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];
		}

+3 −7

Original line number	Diff line number	Diff line
		@@ -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];
		}