diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp index 9a86e2de4d..0e347eb128 100644 --- a/src/USER-OMP/fix_rigid_nh_omp.cpp +++ b/src/USER-OMP/fix_rigid_nh_omp.cpp @@ -262,7 +262,6 @@ void FixRigidNHOMP::final_integrate() double * const * _noalias const x = atom->x; const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0]; const double * const * const torque_one = atom->torque; - const imageint * _noalias const image = atom->image; const int nlocal = atom->nlocal; // sum over atoms to get force and torque on rigid body @@ -281,7 +280,7 @@ void FixRigidNHOMP::final_integrate() if (ibody < 0) continue; double unwrap[3]; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i],xcmimage[i],unwrap); const double dx = unwrap[0] - xcm[0][0]; const double dy = unwrap[1] - xcm[0][1]; const double dz = unwrap[2] - xcm[0][2]; @@ -324,7 +323,7 @@ void FixRigidNHOMP::final_integrate() s2 += f[i].z; double unwrap[3]; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i],xcmimage[i],unwrap); const double dx = unwrap[0] - xcm[ibody][0]; const double dy = unwrap[1] - xcm[ibody][1]; const double dz = unwrap[2] - xcm[ibody][2]; @@ -368,7 +367,7 @@ void FixRigidNHOMP::final_integrate() if ((ibody < 0) || (ibody % nthreads != tid)) continue; double unwrap[3]; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i],xcmimage[i],unwrap); const double dx = unwrap[0] - xcm[ibody][0]; const double dy = unwrap[1] - xcm[ibody][1]; const double dz = unwrap[2] - xcm[ibody][2]; @@ -595,7 +594,6 @@ void FixRigidNHOMP::set_xv_thr() const double * _noalias const rmass = atom->rmass; const double * _noalias const mass = atom->mass; const int * _noalias const type = atom->type; - const imageint * _noalias const image = atom->image; double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0; @@ -622,9 +620,9 @@ void FixRigidNHOMP::set_xv_thr() const dbl3_t &vcmi = * ((dbl3_t *) vcm[ibody]); const dbl3_t &omegai = * ((dbl3_t *) omega[ibody]); - const int xbox = (image[i] & IMGMASK) - IMGMAX; - const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX; - const int zbox = (image[i] >> IMG2BITS) - IMGMAX; + const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX; + const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX; + const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX; const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0); const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0); const double deltaz = zbox*zprd; @@ -797,7 +795,6 @@ void FixRigidNHOMP::set_v_thr() const double * _noalias const rmass = atom->rmass; const double * _noalias const mass = atom->mass; const int * _noalias const type = atom->type; - const imageint * _noalias const image = atom->image; const double xprd = domain->xprd; const double yprd = domain->yprd; @@ -850,9 +847,9 @@ void FixRigidNHOMP::set_v_thr() if (rmass) massone = rmass[i]; else massone = mass[type[i]]; - const int xbox = (image[i] & IMGMASK) - IMGMAX; - const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX; - const int zbox = (image[i] >> IMG2BITS) - IMGMAX; + const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX; + const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX; + const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX; const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0); const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0); const double deltaz = zbox*zprd; diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp index f3b16a5ecc..8e069abfbf 100644 --- a/src/USER-OMP/fix_rigid_omp.cpp +++ b/src/USER-OMP/fix_rigid_omp.cpp @@ -113,7 +113,6 @@ void FixRigidOMP::final_integrate() double * const * _noalias const x = atom->x; const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0]; const double * const * const torque_one = atom->torque; - const imageint * _noalias const image = atom->image; const int nlocal = atom->nlocal; // sum over atoms to get force and torque on rigid body @@ -132,7 +131,7 @@ void FixRigidOMP::final_integrate() if (ibody < 0) continue; double unwrap[3]; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i],xcmimage[i],unwrap); const double dx = unwrap[0] - xcm[0][0]; const double dy = unwrap[1] - xcm[0][1]; const double dz = unwrap[2] - xcm[0][2]; @@ -175,7 +174,7 @@ void FixRigidOMP::final_integrate() s2 += f[i].z; double unwrap[3]; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i],xcmimage[i],unwrap); const double dx = unwrap[0] - xcm[ibody][0]; const double dy = unwrap[1] - xcm[ibody][1]; const double dz = unwrap[2] - xcm[ibody][2]; @@ -219,7 +218,7 @@ void FixRigidOMP::final_integrate() if ((ibody < 0) || (ibody % nthreads != tid)) continue; double unwrap[3]; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i],xcmimage[i],unwrap); const double dx = unwrap[0] - xcm[ibody][0]; const double dy = unwrap[1] - xcm[ibody][1]; const double dz = unwrap[2] - xcm[ibody][2]; @@ -310,7 +309,6 @@ void FixRigidOMP::set_xv_thr() const double * _noalias const rmass = atom->rmass; const double * _noalias const mass = atom->mass; const int * _noalias const type = atom->type; - const imageint * _noalias const image = atom->image; double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0; @@ -337,9 +335,9 @@ void FixRigidOMP::set_xv_thr() const dbl3_t &vcmi = * ((dbl3_t *) vcm[ibody]); const dbl3_t &omegai = * ((dbl3_t *) omega[ibody]); - const int xbox = (image[i] & IMGMASK) - IMGMAX; - const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX; - const int zbox = (image[i] >> IMG2BITS) - IMGMAX; + const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX; + const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX; + const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX; const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0); const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0); const double deltaz = zbox*zprd; @@ -512,7 +510,6 @@ void FixRigidOMP::set_v_thr() const double * _noalias const rmass = atom->rmass; const double * _noalias const mass = atom->mass; const int * _noalias const type = atom->type; - const imageint * _noalias const image = atom->image; const double xprd = domain->xprd; const double yprd = domain->yprd; @@ -565,9 +562,9 @@ void FixRigidOMP::set_v_thr() if (rmass) massone = rmass[i]; else massone = mass[type[i]]; - const int xbox = (image[i] & IMGMASK) - IMGMAX; - const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX; - const int zbox = (image[i] >> IMG2BITS) - IMGMAX; + const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX; + const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX; + const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX; const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0); const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0); const double deltaz = zbox*zprd; diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp index c6b986da2d..e419bc5227 100644 --- a/src/USER-OMP/fix_rigid_small_omp.cpp +++ b/src/USER-OMP/fix_rigid_small_omp.cpp @@ -117,7 +117,6 @@ void FixRigidSmallOMP::final_integrate() double * const * _noalias const x = atom->x; const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0]; const double * const * const torque_one = atom->torque; - const imageint * _noalias const image = atom->image; const int nlocal = atom->nlocal; const int nthreads=comm->nthreads; int i, ibody; @@ -154,7 +153,7 @@ void FixRigidSmallOMP::final_integrate() Body &b = body[ibody]; double unwrap[3]; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i],xcmimage[i],unwrap); double * _noalias const fcm = b.fcm; double * _noalias const xcm = b.xcm; @@ -263,7 +262,6 @@ void FixRigidSmallOMP::set_xv_thr() const double * _noalias const rmass = atom->rmass; const double * _noalias const mass = atom->mass; const int * _noalias const type = atom->type; - const imageint * _noalias const image = atom->image; double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0; @@ -288,9 +286,9 @@ void FixRigidSmallOMP::set_xv_thr() Body &b = body[ibody]; - const int xbox = (image[i] & IMGMASK) - IMGMAX; - const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX; - const int zbox = (image[i] >> IMG2BITS) - IMGMAX; + const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX; + const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX; + const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX; const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0); const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0); const double deltaz = zbox*zprd; @@ -460,7 +458,6 @@ void FixRigidSmallOMP::set_v_thr() const double * _noalias const rmass = atom->rmass; const double * _noalias const mass = atom->mass; const int * _noalias const type = atom->type; - const imageint * _noalias const image = atom->image; const double xprd = domain->xprd; const double yprd = domain->yprd; @@ -511,9 +508,9 @@ void FixRigidSmallOMP::set_v_thr() if (rmass) massone = rmass[i]; else massone = mass[type[i]]; - const int xbox = (image[i] & IMGMASK) - IMGMAX; - const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX; - const int zbox = (image[i] >> IMG2BITS) - IMGMAX; + const int xbox = (xcmimage[i] & IMGMASK) - IMGMAX; + const int ybox = (xcmimage[i] >> IMGBITS & IMGMASK) - IMGMAX; + const int zbox = (xcmimage[i] >> IMG2BITS) - IMGMAX; const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0); const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0); const double deltaz = zbox*zprd;