diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 8964a305b3..f11e75bc8a 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1667,6 +1667,7 @@ Maras Marchetti Marchi Mariella +Marinica Marrink Marroquin Marsaglia @@ -2837,6 +2838,7 @@ sw Swegat swiggle Swiler +Swinburne Swol Swope Sx diff --git a/src/USER-MISC/fix_pafi.cpp b/src/USER-MISC/fix_pafi.cpp index 0114df9565..3d1f4e7a3a 100644 --- a/src/USER-MISC/fix_pafi.cpp +++ b/src/USER-MISC/fix_pafi.cpp @@ -29,7 +29,6 @@ #include "update.h" #include "modify.h" #include "domain.h" -#include "region.h" #include "respa.h" #include "comm.h" #include "compute.h" @@ -61,7 +60,7 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ FixPAFI::FixPAFI(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), idregion(NULL), random(NULL), computename(NULL), + Fix(lmp, narg, arg), random(NULL), computename(NULL), h(NULL), step_respa(NULL) { if (lmp->citeme) lmp->citeme->add(cite_fix_pafi_package); @@ -80,8 +79,7 @@ FixPAFI::FixPAFI(LAMMPS *lmp, int narg, char **arg) : int n = strlen(arg[3])+1; computename = new char[n]; strcpy(computename,&arg[3][0]); - - + icompute = modify->find_compute(computename); if (icompute == -1) error->all(FLERR,"Compute ID for fix pafi does not exist"); @@ -110,8 +108,6 @@ FixPAFI::FixPAFI(LAMMPS *lmp, int narg, char **arg) : sqrtD = sqrt(1.) * sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e*temperature) / force->ftm2v; // optional args - iregion = -1; - idregion = NULL; // not used int iarg = 7; while (iarg < narg) { if (strcmp(arg[iarg],"overdamped") == 0) { @@ -156,7 +152,6 @@ FixPAFI::~FixPAFI() { if (copymode) return; delete random; - delete [] idregion; delete [] computename; memory->destroy(h); } @@ -181,18 +176,9 @@ int FixPAFI::setmask() void FixPAFI::init() { - // set index and check validity of region - // nve dtv = update->dt; dtf = 0.5 * update->dt * force->ftm2v; - if (iregion >= 0) { - iregion = domain->find_region(idregion); - if (iregion == -1) - error->all(FLERR,"Region ID for fix pafi does not exist"); - } - - icompute = modify->find_compute(computename); if (icompute == -1) error->all(FLERR,"Compute ID for fix pafi does not exist"); @@ -203,7 +189,6 @@ void FixPAFI::init() error->all(FLERR,"Compute for fix pafi must have 9 fields per atom"); - if (strstr(update->integrate_style,"respa")) { step_respa = ((Respa *) update->integrate)->step; // nve nlevels_respa = ((Respa *) update->integrate)->nlevels; @@ -244,13 +229,7 @@ void FixPAFI::post_force(int vflag) int *type = atom->type; int *mask = atom->mask; int nlocal = atom->nlocal; - // update region if necessary - Region *region = NULL; - if (iregion >= 0) { - region = domain->regions[iregion]; - region->prematch(); - } // reallocate norm array if necessary if (atom->nmax > maxatom) { maxatom = atom->nmax; @@ -282,8 +261,6 @@ void FixPAFI::post_force(int vflag) force_flag=0; for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; - h[i][0] = random->uniform() - 0.5; h[i][1] = random->uniform() - 0.5; h[i][2] = random->uniform() - 0.5; @@ -321,7 +298,6 @@ void FixPAFI::post_force(int vflag) } else { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; c_v[0] += f[i][0]; c_v[1] += f[i][1]; @@ -340,8 +316,7 @@ void FixPAFI::post_force(int vflag) } MPI_Allreduce(proj,proj_all,5,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(c_v,c_v_all,10,MPI_DOUBLE,MPI_SUM,world); - - // results - f.n*(1-psi), (f.n)^2*(1-psi)^2, 1-psi, dX.n + results_all[0] = proj_all[0] * (1.-proj_all[3]); results_all[1] = results_all[0] * results_all[0]; results_all[2] = 1.-proj_all[3]; @@ -350,7 +325,6 @@ void FixPAFI::post_force(int vflag) for (int i = 0; i < nlocal; i++){ if (mask[i] & groupbit) { - if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; f[i][0] -= proj_all[0] * path[i][3] + c_v_all[0]/c_v_all[9]; f[i][1] -= proj_all[0] * path[i][4] + c_v_all[1]/c_v_all[9]; @@ -369,7 +343,6 @@ void FixPAFI::post_force(int vflag) if (od_flag == 0) { for (int i = 0; i < nlocal; i++){ if (mask[i] & groupbit) { - if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; if(rmass) mass_f = sqrt(rmass[i]); else mass_f = sqrt(mass[type[i]]); @@ -385,7 +358,6 @@ void FixPAFI::post_force(int vflag) } else { for (int i = 0; i < nlocal; i++){ if (mask[i] & groupbit) { - if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; if(rmass) mass_f = sqrt(rmass[i]); else mass_f = sqrt(mass[type[i]]); @@ -410,11 +382,6 @@ void FixPAFI::post_force_respa(int vflag, int ilevel, int iloop) if (ilevel == ilevel_respa) post_force(vflag); else { - Region *region = NULL; - if (iregion >= 0) { - region = domain->regions[iregion]; - region->prematch(); - } double **x = atom->x; double **f = atom->f; int *mask = atom->mask; @@ -422,7 +389,6 @@ void FixPAFI::post_force_respa(int vflag, int ilevel, int iloop) for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; for (int k = 0; k < 3; k++) f[i][k] = 0.0; } } @@ -438,13 +404,6 @@ void FixPAFI::min_post_force(int vflag) int *type = atom->type; int *mask = atom->mask; int nlocal = atom->nlocal; - // update region if necessary - - Region *region = NULL; - if (iregion >= 0) { - region = domain->regions[iregion]; - region->prematch(); - } PathCompute->compute_peratom(); double **path = PathCompute->array_atom; @@ -470,7 +429,6 @@ void FixPAFI::min_post_force(int vflag) force_flag=0; for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; proj[0] += f[i][0] * path[i][3]; // f.n proj[0] += f[i][1] * path[i][4]; // f.n @@ -505,7 +463,6 @@ void FixPAFI::min_post_force(int vflag) } else { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; c_v[0] += f[i][0]; c_v[1] += f[i][1]; @@ -528,14 +485,13 @@ void FixPAFI::min_post_force(int vflag) results_all[0] = proj_all[0] * (1.-proj_all[3]); // f.n * psi results_all[1] = results_all[0] * results_all[0]; // (f.n * psi)^2 results_all[2] = 1.-proj_all[3]; // psi - results_all[3] = fabs(proj_all[4]); // dX.n + results_all[3] = proj_all[4]; // dX.n MPI_Bcast(results_all,4,MPI_DOUBLE,0,world); force_flag = 1; for (int i = 0; i < nlocal; i++){ if (mask[i] & groupbit) { - if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; f[i][0] -= proj_all[0] * path[i][3] + c_v_all[0]/c_v_all[9]; f[i][1] -= proj_all[0] * path[i][4] + c_v_all[1]/c_v_all[9]; diff --git a/src/USER-MISC/fix_pafi.h b/src/USER-MISC/fix_pafi.h index 0ce53f4c1f..b8aedde7d6 100644 --- a/src/USER-MISC/fix_pafi.h +++ b/src/USER-MISC/fix_pafi.h @@ -48,8 +48,8 @@ class FixPAFI : public Fix { double memory_usage(); protected: - int varflag,iregion,icompute; - char *idregion, *computename; + int varflag,icompute; + char *computename; class Compute *PathCompute; double proj[5], proj_all[5]; // f,v,h, psi double results[4], results_all[4]; // f.n, (f.n)**2, psi, dx.n