diff --git a/src/USER-UEF/compute_pressure_uef.cpp b/src/USER-UEF/compute_pressure_uef.cpp index 5c6ef0940f..43054d7d3f 100644 --- a/src/USER-UEF/compute_pressure_uef.cpp +++ b/src/USER-UEF/compute_pressure_uef.cpp @@ -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; infix; i++) - { + for (i=0; infix; 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]; } - diff --git a/src/USER-UEF/compute_temp_uef.cpp b/src/USER-UEF/compute_temp_uef.cpp index 2947adc879..6055524056 100644 --- a/src/USER-UEF/compute_temp_uef.cpp +++ b/src/USER-UEF/compute_temp_uef.cpp @@ -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; infix; i++) - { + for (i=0; infix; 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]; } -