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Fix problem when atoms_per_unit_cell is less or equal than 4

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2021-04-22 00:07:42 +02:00
parent 3c7dbc833a
commit fd108d97d8
1 changed files with 3 additions and 3 deletions
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6
src/main-stub.c
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@ -136,9 +136,9 @@ int main(int argc, const char *argv[]) {
fmod = (fmod + 1) % 3; fmod = (fmod + 1) % 3;
} }
MD_FLOAT offset_x = (fac_x > 0) ? 1.0 / (fac_x - 1) : 0.0; MD_FLOAT offset_x = (fac_x > 1) ? 1.0 / (fac_x - 1) : (int)fac_x;
MD_FLOAT offset_y = (fac_y > 0) ? 1.0 / (fac_y - 1) : 0.0; MD_FLOAT offset_y = (fac_y > 1) ? 1.0 / (fac_y - 1) : (int)fac_y;
MD_FLOAT offset_z = (fac_z > 0) ? 1.0 / (fac_z - 1) : 0.0; MD_FLOAT offset_z = (fac_z > 1) ? 1.0 / (fac_z - 1) : (int)fac_z;
for(int ii = 0; ii < fac_x; ++ii) { for(int ii = 0; ii < fac_x; ++ii) {
for(int jj = 0; jj < fac_y; ++jj) { for(int jj = 0; jj < fac_y; ++jj) {
for(int kk = 0; kk < fac_z; ++kk) { for(int kk = 0; kk < fac_z; ++kk) {