From 1c2e32b7bd576bcb4b249c476373ee697ae92102 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Mon, 12 Sep 2011 17:31:43 +0200 Subject: Check unit cell is sensible --- src/cell.c | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) (limited to 'src/cell.c') 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; +} -- cgit v1.2.3