diff options
| -rw-r--r-- | src/cell.c | 20 | ||||
| -rw-r--r-- | src/cell.h | 1 | ||||
| -rw-r--r-- | src/geometry.c | 19 | ||||
| -rw-r--r-- | src/partial_sim.c | 6 |
4 files changed, 33 insertions, 13 deletions
@@ -1142,3 +1142,23 @@ UnitCell *rotate_cell(UnitCell *in, double omega, double phi, double rot) return out; } + + +int cell_is_sensible(UnitCell *cell) +{ + double a, b, c, al, be, ga; + + cell_get_parameters(cell, &a, &b, &c, &al, &be, &ga); + if ( al + be + ga >= 2.0*M_PI ) return 0; + if ( al + be - ga >= 2.0*M_PI ) return 0; + if ( al - be + ga >= 2.0*M_PI ) return 0; + if ( - al + be + ga >= 2.0*M_PI ) return 0; + if ( al + be + ga <= 0.0 ) return 0; + if ( al + be - ga <= 0.0 ) return 0; + if ( al - be + ga <= 0.0 ) return 0; + if ( - al + be + ga <= 0.0 ) return 0; + if ( isnan(al) ) return 0; + if ( isnan(be) ) return 0; + if ( isnan(ga) ) return 0; + return 1; +} @@ -102,5 +102,6 @@ extern UnitCell *match_cell_ab(UnitCell *cell, UnitCell *template); extern UnitCell *load_cell_from_pdb(const char *filename); +extern int cell_is_sensible(UnitCell *cell); #endif /* CELL_H */ diff --git a/src/geometry.c b/src/geometry.c index 56bb2b0a..8d5ec6f8 100644 --- a/src/geometry.c +++ b/src/geometry.c @@ -236,23 +236,16 @@ RefList *find_intersections(struct image *image, UnitCell *cell) int hmax, kmax, lmax; double mres; signed int h, k, l; - double a, b, c, al, be, ga; reflections = reflist_new(); /* Cell angle check from Foadi and Evans (2011) */ - cell_get_parameters(cell, &a, &b, &c, &al, &be, &ga); - if ( al + be + ga >= 2.0*M_PI ) return NULL; - if ( al + be - ga >= 2.0*M_PI ) return NULL; - if ( al - be + ga >= 2.0*M_PI ) return NULL; - if ( - al + be + ga >= 2.0*M_PI ) return NULL; - if ( al + be + ga <= 0.0 ) return NULL; - if ( al + be - ga <= 0.0 ) return NULL; - if ( al - be + ga <= 0.0 ) return NULL; - if ( - al + be + ga <= 0.0 ) return NULL; - if ( isnan(al) ) return NULL; - if ( isnan(be) ) return NULL; - if ( isnan(ga) ) return NULL; + if ( !cell_is_sensible(cell) ) { + ERROR("Invalid unit cell parameters given to" + " find_intersections()\n"); + cell_print(cell); + return NULL; + } cell_get_reciprocal(cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, diff --git a/src/partial_sim.c b/src/partial_sim.c index ea7be5e0..8fc2fb21 100644 --- a/src/partial_sim.c +++ b/src/partial_sim.c @@ -242,6 +242,12 @@ int main(int argc, char *argv[]) } free(cellfile); + if ( !cell_is_sensible(cell) ) { + ERROR("Invalid unit cell parameters:\n"); + cell_print(cell); + return 1; + } + /* Load geometry */ if ( geomfile == NULL ) { ERROR("You need to give a geometry file.\n"); |