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remove trailing whitespace

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This commit is contained in:
Axel Kohlmeyer
2017-05-24 16:29:56 -04:00
parent ead05f81c0
commit 88d4150d2b
31 changed files with 58 additions and 58 deletions
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48
src/USER-OMP/fix_nve_sphere_omp.cpp
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@ -110,18 +110,18 @@ void FixNVESphereOMP::initial_integrate(int vflag)
matrix Q, Q_temp, R;
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
const double 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]
@ -130,11 +130,11 @@ void FixNVESphereOMP::initial_integrate(int vflag)
// -v[1] v[0] 0 ]
// then
// Q = I + vx + vx^2 * (1-c)/s^2
const double s2 = a[0]*a[0] + a[1]*a[1];
if (s2 != 0.0){ // i.e. the vectors are not parallel
const double 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]);
@ -143,62 +143,62 @@ void FixNVESphereOMP::initial_integrate(int vflag)
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];

2
src/USER-OMP/npair_full_bin_ghost_omp.h
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@ -15,7 +15,7 @@
NPairStyle(full/bin/ghost/omp,
NPairFullBinGhostOmp,
NP_FULL | NP_BIN | NP_GHOST | NP_OMP | NP_NEWTON | NP_NEWTOFF |
NP_FULL | NP_BIN | NP_GHOST | NP_OMP | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/npair_full_bin_omp.h
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@ -15,7 +15,7 @@
NPairStyle(full/bin/omp,
NPairFullBinOmp,
NP_FULL | NP_BIN | NP_OMP | NP_NEWTON | NP_NEWTOFF |
NP_FULL | NP_BIN | NP_OMP | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/npair_full_multi_omp.h
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@ -15,7 +15,7 @@
NPairStyle(full/multi/omp,
NPairFullMultiOmp,
NP_FULL | NP_MULTI | NP_OMP |
NP_FULL | NP_MULTI | NP_OMP |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/npair_full_nsq_ghost_omp.h
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@ -15,7 +15,7 @@
NPairStyle(full/nsq/ghost/omp,
NPairFullNsqGhostOmp,
NP_FULL | NP_NSQ | NP_GHOST | NP_OMP | NP_NEWTON | NP_NEWTOFF |
NP_FULL | NP_NSQ | NP_GHOST | NP_OMP | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/npair_full_nsq_omp.h
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@ -15,7 +15,7 @@
NPairStyle(full/nsq/omp,
NPairFullNsqOmp,
NP_FULL | NP_NSQ | NP_OMP | NP_NEWTON | NP_NEWTOFF |
NP_FULL | NP_NSQ | NP_OMP | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp
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@ -26,7 +26,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfBinNewtoffGhostOmp::NPairHalfBinNewtoffGhostOmp(LAMMPS *lmp) :
NPairHalfBinNewtoffGhostOmp::NPairHalfBinNewtoffGhostOmp(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------

2
src/USER-OMP/npair_half_bin_newtoff_ghost_omp.h
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@ -15,7 +15,7 @@
NPairStyle(half/bin/newtoff/ghost/omp,
NPairHalfBinNewtoffGhostOmp,
NP_HALF | NP_BIN | NP_NEWTOFF | NP_GHOST | NP_OMP |
NP_HALF | NP_BIN | NP_NEWTOFF | NP_GHOST | NP_OMP |
NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/npair_half_multi_newton_tri_omp.cpp
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@ -26,7 +26,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfMultiNewtonTriOmp::NPairHalfMultiNewtonTriOmp(LAMMPS *lmp) :
NPairHalfMultiNewtonTriOmp::NPairHalfMultiNewtonTriOmp(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------

2
src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp
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@ -27,7 +27,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfNsqNewtoffGhostOmp::NPairHalfNsqNewtoffGhostOmp(LAMMPS *lmp) :
NPairHalfNsqNewtoffGhostOmp::NPairHalfNsqNewtoffGhostOmp(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------

2
src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.h
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@ -15,7 +15,7 @@
NPairStyle(half/nsq/newtoff/ghost/omp,
NPairHalfNsqNewtoffGhostOmp,
NP_HALF | NP_NSQ | NP_NEWTOFF | NP_GHOST | NP_OMP |
NP_HALF | NP_NSQ | NP_NEWTOFF | NP_GHOST | NP_OMP |
NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp
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@ -26,7 +26,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfRespaBinNewtoffOmp::NPairHalfRespaBinNewtoffOmp(LAMMPS *lmp) :
NPairHalfRespaBinNewtoffOmp::NPairHalfRespaBinNewtoffOmp(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------

2
src/USER-OMP/npair_half_respa_bin_newtoff_omp.h
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@ -15,7 +15,7 @@
NPairStyle(half/respa/bin/newtoff/omp,
NPairHalfRespaBinNewtoffOmp,
NP_HALF | NP_RESPA | NP_BIN | NP_NEWTOFF | NP_OMP |
NP_HALF | NP_RESPA | NP_BIN | NP_NEWTOFF | NP_OMP |
NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/npair_half_respa_bin_newton_omp.cpp
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@ -26,7 +26,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfRespaBinNewtonOmp::NPairHalfRespaBinNewtonOmp(LAMMPS *lmp) :
NPairHalfRespaBinNewtonOmp::NPairHalfRespaBinNewtonOmp(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------

2
src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp
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@ -26,7 +26,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfRespaBinNewtonTriOmp::NPairHalfRespaBinNewtonTriOmp(LAMMPS *lmp) :
NPairHalfRespaBinNewtonTriOmp::NPairHalfRespaBinNewtonTriOmp(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------

2
src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp
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@ -27,7 +27,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfRespaNsqNewtoffOmp::NPairHalfRespaNsqNewtoffOmp(LAMMPS *lmp) :
NPairHalfRespaNsqNewtoffOmp::NPairHalfRespaNsqNewtoffOmp(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------

2
src/USER-OMP/npair_half_respa_nsq_newtoff_omp.h
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@ -15,7 +15,7 @@
NPairStyle(half/respa/nsq/newtoff/omp,
NPairHalfRespaNsqNewtoffOmp,
NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTOFF | NP_OMP |
NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTOFF | NP_OMP |
NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp
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@ -27,7 +27,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfRespaNsqNewtonOmp::NPairHalfRespaNsqNewtonOmp(LAMMPS *lmp) :
NPairHalfRespaNsqNewtonOmp::NPairHalfRespaNsqNewtonOmp(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------

2
src/USER-OMP/npair_half_respa_nsq_newton_omp.h
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@ -15,7 +15,7 @@
NPairStyle(half/respa/nsq/newton/omp,
NPairHalfRespaNsqNewtonOmp,
NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTON | NP_OMP |
NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTON | NP_OMP |
NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp
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@ -28,7 +28,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfSizeBinNewtoffOmp::NPairHalfSizeBinNewtoffOmp(LAMMPS *lmp) :
NPairHalfSizeBinNewtoffOmp::NPairHalfSizeBinNewtoffOmp(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------

2
src/USER-OMP/npair_half_size_bin_newtoff_omp.h
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@ -15,7 +15,7 @@
NPairStyle(half/size/bin/newtoff/omp,
NPairHalfSizeBinNewtoffOmp,
NP_HALF | NP_SIZE | NP_BIN | NP_NEWTOFF | NP_OMP |
NP_HALF | NP_SIZE | NP_BIN | NP_NEWTOFF | NP_OMP |
NP_ORTHO | NP_TRI)
#else

4
src/USER-OMP/npair_half_size_bin_newton_omp.cpp
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@ -28,7 +28,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfSizeBinNewtonOmp::NPairHalfSizeBinNewtonOmp(LAMMPS *lmp) :
NPairHalfSizeBinNewtonOmp::NPairHalfSizeBinNewtonOmp(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------
@ -202,7 +202,7 @@ void NPairHalfSizeBinNewtonOmp::build(NeighList *list)
nn += dnum;
}
}
n++;
}
}

2
src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp
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@ -26,7 +26,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfSizeBinNewtonTriOmp::NPairHalfSizeBinNewtonTriOmp(LAMMPS *lmp) :
NPairHalfSizeBinNewtonTriOmp::NPairHalfSizeBinNewtonTriOmp(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------

2
src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp
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@ -29,7 +29,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfSizeNsqNewtoffOmp::NPairHalfSizeNsqNewtoffOmp(LAMMPS *lmp) :
NPairHalfSizeNsqNewtoffOmp::NPairHalfSizeNsqNewtoffOmp(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------

2
src/USER-OMP/npair_half_size_nsq_newtoff_omp.h
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@ -15,7 +15,7 @@
NPairStyle(half/size/nsq/newtoff/omp,
NPairHalfSizeNsqNewtoffOmp,
NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTOFF | NP_OMP |
NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTOFF | NP_OMP |
NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/npair_half_size_nsq_newton_omp.cpp
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@ -29,7 +29,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfSizeNsqNewtonOmp::NPairHalfSizeNsqNewtonOmp(LAMMPS *lmp) :
NPairHalfSizeNsqNewtonOmp::NPairHalfSizeNsqNewtonOmp(LAMMPS *lmp) :
NPair(lmp) {}
/* ----------------------------------------------------------------------

2
src/USER-OMP/npair_half_size_nsq_newton_omp.h
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@ -15,7 +15,7 @@
NPairStyle(half/size/nsq/newton/omp,
NPairHalfSizeNsqNewtonOmp,
NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTON | NP_OMP |
NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTON | NP_OMP |
NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/npair_halffull_newtoff_omp.h
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@ -15,7 +15,7 @@
NPairStyle(halffull/newtoff/omp,
NPairHalffullNewtoffOmp,
NP_HALF_FULL | NP_NEWTOFF | NP_OMP | NP_HALF |
NP_HALF_FULL | NP_NEWTOFF | NP_OMP | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/npair_halffull_newton_omp.h
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@ -15,7 +15,7 @@
NPairStyle(halffull/newton/omp,
NPairHalffullNewtonOmp,
NP_HALF_FULL | NP_NEWTON | NP_OMP | NP_HALF |
NP_HALF_FULL | NP_NEWTON | NP_OMP | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_ORTHO | NP_TRI)
#else

2
src/USER-OMP/pair_airebo_omp.cpp
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@ -1907,7 +1907,7 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
realrij[0] = x[atomi][0] - x[atomj][0];
realrij[1] = x[atomi][1] - x[atomj][1];
realrij[2] = x[atomi][2] - x[atomj][2];
realrijmag = sqrt(realrij[0] * realrij[0] + realrij[1] * realrij[1]
realrijmag = sqrt(realrij[0] * realrij[0] + realrij[1] * realrij[1]
+ realrij[2] * realrij[2]);
REBO_neighs = REBO_firstneigh[i];

8
src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
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@ -44,7 +44,7 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */
PairLJCutTholeLongOMP::PairLJCutTholeLongOMP(LAMMPS *lmp) :
PairLJCutTholeLongOMP::PairLJCutTholeLongOMP(LAMMPS *lmp) :
PairLJCutTholeLong(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
@ -108,9 +108,9 @@ void PairLJCutTholeLongOMP::eval(int iifrom, int iito, ThrData * const thr)
const tagint * _noalias const drudeid = fix_drude->drudeid;
double xtmp,ytmp,ztmp,delx,dely,delz,fxtmp,fytmp,fztmp;
const int nlocal = atom->nlocal;
int j,jj,jnum,jtype,itable;
double ecoul,fpair,evdwl;
double r,rsq,r2inv,forcecoul,factor_coul,forcelj,factor_lj,r6inv;
@ -137,7 +137,7 @@ void PairLJCutTholeLongOMP::eval(int iifrom, int iito, ThrData * const thr)
const double * _noalias const lj2i = lj2[itype];
const double * _noalias const lj3i = lj3[itype];
const double * _noalias const lj4i = lj4[itype];
xtmp = x[i].x;
ytmp = x[i].y;
ztmp = x[i].z;