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remove trailing whitespace

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This commit is contained in:
Axel Kohlmeyer
2018-03-16 12:37:27 -04:00
parent ee862d8bf5
commit 59dbb49cf9
204 changed files with 1543 additions and 1543 deletions
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60
src/fix_nh_sphere.cpp
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@ -39,8 +39,8 @@ FixNHSphere::FixNHSphere(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Fix nvt/nph/npt sphere requires atom style sphere");
// inertia = moment of inertia prefactor for sphere or disc
inertia = 0.4;
inertia = 0.4;
int iarg = 3;
while (iarg < narg) {
@ -69,7 +69,7 @@ void FixNHSphere::init()
if (mask[i] & groupbit)
if (radius[i] == 0.0)
error->one(FLERR,"Fix nvt/npt/nph/sphere require extended particles");
FixNH::init();
}
@ -120,7 +120,7 @@ void FixNHSphere::nve_x()
FixNH::nve_x();
// update mu for dipoles
if (dipole_flag) {
double **mu = atom->mu;
double **omega = atom->omega;
@ -130,7 +130,7 @@ void FixNHSphere::nve_x()
// d_mu/dt = omega cross mu
// renormalize mu to dipole length
double msq,scale,g[3];
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
if (mu[i][3] > 0.0) {
@ -148,21 +148,21 @@ void FixNHSphere::nve_x()
vector w, w_temp, a;
matrix Q, Q_temp, R;
double scale,s2,inv_len_mu;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit && mu[i][3] > 0.0) {
// Construct Q from dipole:
// Q is the rotation matrix from space frame to body frame
// i.e. v_b = Q.v_s
// Define mu to lie along the z axis in the body frame
// We take the unit dipole to avoid getting a scaling matrix
inv_len_mu = 1.0/mu[i][3];
a[0] = mu[i][0]*inv_len_mu;
a[1] = mu[i][1]*inv_len_mu;
a[2] = mu[i][2]*inv_len_mu;
// v = a x [0 0 1] - cross product of mu in space and body frames
// s = |v|
// c = a.[0 0 1] = a[2]
@ -171,11 +171,11 @@ void FixNHSphere::nve_x()
// -v[1] v[0] 0 ]
// then
// Q = I + vx + vx^2 * (1-c)/s^2
s2 = a[0]*a[0] + a[1]*a[1];
if (s2 != 0.0){ // i.e. the vectors are not parallel
scale = (1.0 - a[2])/s2;
Q[0][0] = 1.0 - scale*a[0]*a[0]; Q[0][1] = -scale*a[0]*a[1]; Q[0][2] = -a[0];
Q[1][0] = -scale*a[0]*a[1]; Q[1][1] = 1.0 - scale*a[1]*a[1]; Q[1][2] = -a[1];
Q[2][0] = a[0]; Q[2][1] = a[1]; Q[2][2] = 1.0 - scale*(a[0]*a[0] + a[1]*a[1]);
@ -184,62 +184,62 @@ void FixNHSphere::nve_x()
Q[1][0] = 0.0; Q[1][1] = 1.0/a[2]; Q[1][2] = 0.0;
Q[2][0] = 0.0; Q[2][1] = 0.0; Q[2][2] = 1.0/a[2];
}
// Local copy of this particle's angular velocity (in space frame)
w[0] = omega[i][0]; w[1] = omega[i][1]; w[2] = omega[i][2];
// Transform omega into body frame: w_temp= Q.w
matvec(Q,w,w_temp);
// Construct rotation R1
BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]);
// Apply R1 to w: w = R.w_temp
matvec(R,w_temp,w);
// Apply R1 to Q: Q_temp = R^T.Q
transpose_times3(R,Q,Q_temp);
// Construct rotation R2
BuildRyMatrix(R, dtf/force->ftm2v*w[1]);
// Apply R2 to w: w_temp = R.w
matvec(R,w,w_temp);
// Apply R2 to Q: Q = R^T.Q_temp
transpose_times3(R,Q_temp,Q);
// Construct rotation R3
BuildRzMatrix(R, 2.0*dtf/force->ftm2v*w_temp[2]);
// Apply R3 to w: w = R.w_temp
matvec(R,w_temp,w);
// Apply R3 to Q: Q_temp = R^T.Q
transpose_times3(R,Q,Q_temp);
// Construct rotation R4
BuildRyMatrix(R, dtf/force->ftm2v*w[1]);
// Apply R4 to w: w_temp = R.w
matvec(R,w,w_temp);
// Apply R4 to Q: Q = R^T.Q_temp
transpose_times3(R,Q_temp,Q);
// Construct rotation R5
BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]);
// Apply R5 to w: w = R.w_temp
matvec(R,w_temp,w);
// Apply R5 to Q: Q_temp = R^T.Q
transpose_times3(R,Q,Q_temp);
// Transform w back into space frame w_temp = Q^T.w
transpose_matvec(Q_temp,w,w_temp);
omega[i][0] = w_temp[0]; omega[i][1] = w_temp[1]; omega[i][2] = w_temp[2];
// Set dipole according to updated Q: mu = Q^T.[0 0 1] * |mu|
mu[i][0] = Q_temp[2][0] * mu[i][3];
mu[i][1] = Q_temp[2][1] * mu[i][3];