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remove use of math_vector.h from /sphere integrator fixes

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This commit is contained in:
Axel Kohlmeyer
2021-01-15 16:55:23 -05:00
parent be1fb12bfa
commit 303156848b
3 changed files with 9 additions and 11 deletions
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9
src/USER-OMP/fix_nve_sphere_omp.cpp
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@ -13,12 +13,13 @@
#include "omp_compat.h"
#include "fix_nve_sphere_omp.h"
#include <cmath>
#include "atom.h"
#include "force.h"
#include "math_vector.h"
#include "math_extra.h"
#include <cmath>
using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathExtra;
@ -100,8 +101,8 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */)
#endif
// Integrate orientation following Dullweber-Leimkuhler-Maclachlan scheme
for (int i = 0; i < nlocal; i++) {
vector w, w_temp, a;
matrix Q, Q_temp, R;
double w[3], w_temp[3], a[3];
double Q[3][3], Q_temp[3][3], R[3][3];
if (mask[i] & groupbit && mu[i][3] > 0.0) {

5
src/fix_nh_sphere.cpp
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@ -22,7 +22,6 @@
#include "error.h"
#include "force.h"
#include "math_extra.h"
#include "math_vector.h"
#include <cmath>
#include <cstring>
@ -146,8 +145,8 @@ void FixNHSphere::nve_x()
}
} else {
// Integrate orientation following Dullweber-Leimkuhler-Maclachlan scheme
vector w, w_temp, a;
matrix Q, Q_temp, R;
double w[3], w_temp[3], a[3];
double Q[3][3], Q_temp[3][3], R[3][3];
double scale,s2,inv_len_mu;
for (int i = 0; i < nlocal; i++) {

6
src/fix_nve_sphere.cpp
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@ -18,7 +18,6 @@
#include "error.h"
#include "force.h"
#include "math_extra.h"
#include "math_vector.h"
#include <cmath>
#include <cstring>
@ -98,9 +97,8 @@ void FixNVESphere::init()
void FixNVESphere::initial_integrate(int /*vflag*/)
{
double dtfm,dtirotate,msq,scale,s2,inv_len_mu;
double g[3];
vector w, w_temp, a;
matrix Q, Q_temp, R;
double g[3], w[3], w_temp[3], a[3];
double Q[3][3], Q_temp[3][3], R[3][3];
double **x = atom->x;
double **v = atom->v;