Loading src/domain.cpp +17 −5 Original line number Diff line number Diff line Loading @@ -270,13 +270,17 @@ void Domain::set_local_box() /* ---------------------------------------------------------------------- reset global & local boxes due to global box boundary changes if shrink-wrapped, determine atom extent and reset boxlo/hi shrink-wrapping only occurs in non-periodic, non-triclinic dims if shrink-wrapped and triclinic, perform shrink-wrap in box coords ------------------------------------------------------------------------- */ void Domain::reset_box() { if (nonperiodic == 2) { // convert back to box coords for shrink-wrap operation if (triclinic) lamda2x(atom->nlocal); // compute extent of atoms on this proc double extent[3][2],all[3][2]; Loading Loading @@ -306,7 +310,7 @@ void Domain::reset_box() MPI_Allreduce(extent,all,6,MPI_DOUBLE,MPI_MAX,world); // in shrink-wrapped dims, set box by atom extent // if set, observe min box size settings // if minimum set, enforce min box size settings if (xperiodic == 0) { if (boundary[0][0] == 2) boxlo[0] = -all[0][0] - SMALL; Loading @@ -333,6 +337,14 @@ void Domain::reset_box() set_global_box(); set_local_box(); // if shrink-wrapped, convert to lamda coords for new box // must re-invoke pbc() b/c x2lamda result can be outside 0,1 due to roundoff if (nonperiodic == 2 && triclinic) { x2lamda(atom->nlocal); pbc(); } } /* ---------------------------------------------------------------------- Loading src/domain.h +2 −2 Original line number Diff line number Diff line Loading @@ -52,10 +52,10 @@ class Domain : protected Pointers { double boxlo_lamda[3],boxhi_lamda[3]; // lamda box = (0,1) double boxlo_bound[3],boxhi_bound[3]; // bounding box of tilted domain // orthogonal box // orthogonal box & triclinic box double minxlo,minxhi; // minimum size of global box double minylo,minyhi; // when shrink-wrapping double minzlo,minzhi; // no shrink-wrapping for triclinic double minzlo,minzhi; // tri only possible for non-skew dims // orthogonal box double sublo[3],subhi[3]; // sub-box bounds on this proc Loading Loading
src/domain.cpp +17 −5 Original line number Diff line number Diff line Loading @@ -270,13 +270,17 @@ void Domain::set_local_box() /* ---------------------------------------------------------------------- reset global & local boxes due to global box boundary changes if shrink-wrapped, determine atom extent and reset boxlo/hi shrink-wrapping only occurs in non-periodic, non-triclinic dims if shrink-wrapped and triclinic, perform shrink-wrap in box coords ------------------------------------------------------------------------- */ void Domain::reset_box() { if (nonperiodic == 2) { // convert back to box coords for shrink-wrap operation if (triclinic) lamda2x(atom->nlocal); // compute extent of atoms on this proc double extent[3][2],all[3][2]; Loading Loading @@ -306,7 +310,7 @@ void Domain::reset_box() MPI_Allreduce(extent,all,6,MPI_DOUBLE,MPI_MAX,world); // in shrink-wrapped dims, set box by atom extent // if set, observe min box size settings // if minimum set, enforce min box size settings if (xperiodic == 0) { if (boundary[0][0] == 2) boxlo[0] = -all[0][0] - SMALL; Loading @@ -333,6 +337,14 @@ void Domain::reset_box() set_global_box(); set_local_box(); // if shrink-wrapped, convert to lamda coords for new box // must re-invoke pbc() b/c x2lamda result can be outside 0,1 due to roundoff if (nonperiodic == 2 && triclinic) { x2lamda(atom->nlocal); pbc(); } } /* ---------------------------------------------------------------------- Loading
src/domain.h +2 −2 Original line number Diff line number Diff line Loading @@ -52,10 +52,10 @@ class Domain : protected Pointers { double boxlo_lamda[3],boxhi_lamda[3]; // lamda box = (0,1) double boxlo_bound[3],boxhi_bound[3]; // bounding box of tilted domain // orthogonal box // orthogonal box & triclinic box double minxlo,minxhi; // minimum size of global box double minylo,minyhi; // when shrink-wrapping double minzlo,minzhi; // no shrink-wrapping for triclinic double minzlo,minzhi; // tri only possible for non-skew dims // orthogonal box double sublo[3],subhi[3]; // sub-box bounds on this proc Loading
