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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@183 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2006-12-11 15:32:21 +00:00
parent 056030a211
commit 81311f4f0f
1 changed files with 4 additions and 1 deletions
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5
src/domain.cpp
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@ -203,18 +203,21 @@ void Domain::reset_box()
else if (boundary[0][0] == 3) boxxlo = MIN(-all[0][0]-SMALL,minxlo); else if (boundary[0][0] == 3) boxxlo = MIN(-all[0][0]-SMALL,minxlo);
if (boundary[0][1] == 2) boxxhi = all[0][1] + SMALL; if (boundary[0][1] == 2) boxxhi = all[0][1] + SMALL;
else if (boundary[0][1] == 3) boxxhi = MAX(all[0][1]+SMALL,minxhi); else if (boundary[0][1] == 3) boxxhi = MAX(all[0][1]+SMALL,minxhi);
if (boxxlo > boxxhi) error->all("Illegal simulation box");
} }
if (yperiodic == 0) { if (yperiodic == 0) {
if (boundary[1][0] == 2) boxylo = -all[1][0] - SMALL; if (boundary[1][0] == 2) boxylo = -all[1][0] - SMALL;
else if (boundary[1][0] == 3) boxylo = MIN(-all[1][0]-SMALL,minylo); else if (boundary[1][0] == 3) boxylo = MIN(-all[1][0]-SMALL,minylo);
if (boundary[1][1] == 2) boxyhi = all[1][1] + SMALL; if (boundary[1][1] == 2) boxyhi = all[1][1] + SMALL;
else if (boundary[1][1] == 3) boxyhi = MAX(all[1][1]+SMALL,minyhi); else if (boundary[1][1] == 3) boxyhi = MAX(all[1][1]+SMALL,minyhi);
if (boxylo > boxyhi) error->all("Illegal simulation box");
} }
if (zperiodic == 0) { if (zperiodic == 0) {
if (boundary[2][0] == 2) boxzlo = -all[2][0] - SMALL; if (boundary[2][0] == 2) boxzlo = -all[2][0] - SMALL;
else if (boundary[2][0] == 3) boxzlo = MIN(-all[2][0]-SMALL,minzlo); else if (boundary[2][0] == 3) boxzlo = MIN(-all[2][0]-SMALL,minzlo);
if (boundary[2][1] == 2) boxzhi = all[2][1] + SMALL; if (boundary[2][1] == 2) boxzhi = all[2][1] + SMALL;
else if (boundary[2][1] == 3) boxzhi = MAX(all[2][1]+SMALL,minzhi); else if (boundary[2][1] == 3) boxzhi = MAX(all[2][1]+SMALL,minzhi);
if (boxzlo > boxzhi) error->all("Illegal simulation box");
} }
} }
@ -423,7 +426,7 @@ void Domain::remap(double &x, double &y, double &z, int &image)
z -= zprd; z -= zprd;
int idim = image >> 20; int idim = image >> 20;
int otherdims = image ^ (idim << 20); int otherdims = image ^ (idim << 20);
idim--; idim++;
idim &= 1023; idim &= 1023;
image = otherdims | (idim << 20); image = otherdims | (idim << 20);
} }