diff --git a/src/change_box.cpp b/src/change_box.cpp index bf1add2bd0..ecf57cc937 100644 --- a/src/change_box.cpp +++ b/src/change_box.cpp @@ -209,72 +209,72 @@ void ChangeBox::command(int narg, char **arg) if (domain->triclinic) domain->lamda2x(atom->nlocal); save_box_state(); - for (int i = 0; i < nops; i++) { - if (ops[i].style == XYZ) { + for (int m = 0; m < nops; m++) { + if (ops[m].style == XYZ) { double volume; if (domain->dimension == 2) volume = domain->xprd * domain->yprd; else volume = domain->xprd * domain->yprd * domain->zprd; - if (ops[i].flavor == FINAL) { - domain->boxlo[ops[i].dim] = scale[ops[i].dim]*ops[i].flo; - domain->boxhi[ops[i].dim] = scale[ops[i].dim]*ops[i].fhi; - if (ops[i].vdim1 >= 0) - volume_preserve(ops[i].vdim1,ops[i].vdim2,volume); + if (ops[m].flavor == FINAL) { + domain->boxlo[ops[m].dim] = scale[ops[m].dim]*ops[m].flo; + domain->boxhi[ops[m].dim] = scale[ops[m].dim]*ops[m].fhi; + if (ops[m].vdim1 >= 0) + volume_preserve(ops[m].vdim1,ops[m].vdim2,volume); domain->set_initial_box(); domain->set_global_box(); domain->set_local_box(); domain->print_box(" "); - } else if (ops[i].flavor == DELTA) { - domain->boxlo[ops[i].dim] += scale[ops[i].dim]*ops[i].dlo; - domain->boxhi[ops[i].dim] += scale[ops[i].dim]*ops[i].dhi; - if (ops[i].vdim1 >= 0) - volume_preserve(ops[i].vdim1,ops[i].vdim2,volume); + } else if (ops[m].flavor == DELTA) { + domain->boxlo[ops[m].dim] += scale[ops[m].dim]*ops[m].dlo; + domain->boxhi[ops[m].dim] += scale[ops[m].dim]*ops[m].dhi; + if (ops[m].vdim1 >= 0) + volume_preserve(ops[m].vdim1,ops[m].vdim2,volume); domain->set_initial_box(); domain->set_global_box(); domain->set_local_box(); domain->print_box(" "); - } else if (ops[i].flavor == SCALE) { + } else if (ops[m].flavor == SCALE) { double mid = 0.5 * - (domain->boxlo[ops[i].dim] + domain->boxhi[ops[i].dim]); - double delta = domain->boxlo[ops[i].dim] - mid; - domain->boxlo[ops[i].dim] = mid + ops[i].scale*delta; - delta = domain->boxhi[ops[i].dim] - mid; - domain->boxhi[ops[i].dim] = mid + ops[i].scale*delta; - if (ops[i].vdim1 >= 0) - volume_preserve(ops[i].vdim1,ops[i].vdim2,volume); + (domain->boxlo[ops[m].dim] + domain->boxhi[ops[m].dim]); + double delta = domain->boxlo[ops[m].dim] - mid; + domain->boxlo[ops[m].dim] = mid + ops[m].scale*delta; + delta = domain->boxhi[ops[m].dim] - mid; + domain->boxhi[ops[m].dim] = mid + ops[m].scale*delta; + if (ops[m].vdim1 >= 0) + volume_preserve(ops[m].vdim1,ops[m].vdim2,volume); domain->set_initial_box(); domain->set_global_box(); domain->set_local_box(); domain->print_box(" "); } - } else if (ops[i].style == TILT) { + } else if (ops[m].style == TILT) { if (domain->triclinic == 0) error->all(FLERR,"Cannot change box tilt factors for orthogonal box"); - if (ops[i].flavor == FINAL) { - if (ops[i].dim == XY) domain->xy = scale[X]*ops[i].ftilt; - else if (ops[i].dim == XZ) domain->xz = scale[X]*ops[i].ftilt; - else if (ops[i].dim == YZ) domain->yz = scale[Y]*ops[i].ftilt; + if (ops[m].flavor == FINAL) { + if (ops[m].dim == XY) domain->xy = scale[X]*ops[m].ftilt; + else if (ops[m].dim == XZ) domain->xz = scale[X]*ops[m].ftilt; + else if (ops[m].dim == YZ) domain->yz = scale[Y]*ops[m].ftilt; domain->set_initial_box(); domain->set_global_box(); domain->set_local_box(); domain->print_box(" "); - } else if (ops[i].flavor == DELTA) { - if (ops[i].dim == XY) domain->xy += scale[X]*ops[i].dtilt; - else if (ops[i].dim == XZ) domain->xz += scale[X]*ops[i].dtilt; - else if (ops[i].dim == YZ) domain->yz += scale[Y]*ops[i].dtilt; + } else if (ops[m].flavor == DELTA) { + if (ops[m].dim == XY) domain->xy += scale[X]*ops[m].dtilt; + else if (ops[m].dim == XZ) domain->xz += scale[X]*ops[m].dtilt; + else if (ops[m].dim == YZ) domain->yz += scale[Y]*ops[m].dtilt; domain->set_initial_box(); domain->set_global_box(); domain->set_local_box(); domain->print_box(" "); } - } else if (ops[i].style == BOUNDARY) { - domain->set_boundary(3,&arg[ops[i].boundindex],1); + } else if (ops[m].style == BOUNDARY) { + domain->set_boundary(3,&arg[ops[m].boundindex],1); if (domain->dimension == 2 && domain->zperiodic == 0) error->all(FLERR, "Cannot change box z boundary to " @@ -283,7 +283,7 @@ void ChangeBox::command(int narg, char **arg) domain->set_global_box(); domain->set_local_box(); - } else if (ops[i].style == ORTHO) { + } else if (ops[m].style == ORTHO) { if (domain->xy != 0.0 || domain->yz != 0.0 || domain->xz != 0.0) error->all(FLERR, "Cannot change box to orthogonal when tilt is non-zero"); @@ -301,7 +301,7 @@ void ChangeBox::command(int narg, char **arg) domain->set_local_box(); domain->print_box(" "); - } else if (ops[i].style == TRICLINIC) { + } else if (ops[m].style == TRICLINIC) { if (output->ndump) error->all(FLERR, "Cannot change box ortho/triclinic with dumps defined"); @@ -317,10 +317,10 @@ void ChangeBox::command(int narg, char **arg) domain->set_local_box(); domain->print_box(" "); - } else if (ops[i].style == SET) { + } else if (ops[m].style == SET) { save_box_state(); - } else if (ops[i].style == REMAP) { + } else if (ops[m].style == REMAP) { // convert atoms to lamda coords, using last box state // convert atoms back to box coords, using current box state