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Fixed pbc wrapping in case of spherical bins

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This commit is contained in:
Pavel V. Strashnov
2018-03-21 21:20:15 +03:00
parent f6c76e04b8
commit c58bc6fcba
1 changed files with 9 additions and 9 deletions
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18
src/compute_chunk_atom.cpp
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@ -1804,18 +1804,18 @@ void ComputeChunkAtom::atom2binsphere()
xremap = x[i][0]; xremap = x[i][0];
if (periodicity[0]) { if (periodicity[0]) {
if (xremap < boxlo[0]) xremap += prd[0]; while (xremap < boxlo[0]) {xremap += prd[0];}
if (xremap >= boxhi[0]) xremap -= prd[0]; while (xremap >= boxhi[0]) {xremap -= prd[0];}
} }
yremap = x[i][1]; yremap = x[i][1];
if (periodicity[1]) { if (periodicity[1]) {
if (yremap < boxlo[1]) yremap += prd[1]; while (yremap < boxlo[1]) {yremap += prd[1];}
if (yremap >= boxhi[1]) yremap -= prd[1]; while (yremap >= boxhi[1]) {yremap -= prd[1];}
} }
zremap = x[i][2]; zremap = x[i][2];
if (periodicity[2]) { if (periodicity[2]) {
if (zremap < boxlo[2]) zremap += prd[2]; while (zremap < boxlo[2]) {zremap += prd[2];}
if (zremap >= boxhi[2]) zremap -= prd[2]; while (zremap >= boxhi[2]) {zremap -= prd[2];}
} }
dx = xremap - sorigin[0]; dx = xremap - sorigin[0];
@ -1829,19 +1829,19 @@ void ComputeChunkAtom::atom2binsphere()
if (pbcflag) { if (pbcflag) {
if (periodicity[0]) { if (periodicity[0]) {
if (fabs(dx) > prd_half[0]) { while (fabs(dx) > prd_half[0]) {
if (dx < 0.0) dx += prd[0]; if (dx < 0.0) dx += prd[0];
else dx -= prd[0]; else dx -= prd[0];
} }
} }
if (periodicity[1]) { if (periodicity[1]) {
if (fabs(dy) > prd_half[1]) { while (fabs(dy) > prd_half[1]) {
if (dy < 0.0) dy += prd[1]; if (dy < 0.0) dy += prd[1];
else dy -= prd[1]; else dy -= prd[1];
} }
} }
if (periodicity[2]) { if (periodicity[2]) {
if (fabs(dz) > prd_half[2]) { while (fabs(dz) > prd_half[2]) {
if (dz < 0.0) dz += prd[2]; if (dz < 0.0) dz += prd[2];
else dz -= prd[2]; else dz -= prd[2];
} }