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-rw-r--r--src/cell.c20
-rw-r--r--src/cell.h1
-rw-r--r--src/geometry.c19
-rw-r--r--src/partial_sim.c6
4 files changed, 33 insertions, 13 deletions
diff --git a/src/cell.c b/src/cell.c
index caeab3c7..c31697bc 100644
--- a/src/cell.c
+++ b/src/cell.c
@@ -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;
+}
diff --git a/src/cell.h b/src/cell.h
index 23b28da5..b5d31fc6 100644
--- a/src/cell.h
+++ b/src/cell.h
@@ -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");