cubegen now accepts mo=0, which means 'arbitrary vector'

[molby/Molby.git] / MolLib / Ruby_bind / ruby_bind.c

diff --git a/MolLib/Ruby_bind/ruby_bind.c b/MolLib/Ruby_bind/ruby_bind.c
index 0843359..63d594b 100644 (file)
--- a/MolLib/Ruby_bind/ruby_bind.c
+++ b/MolLib/Ruby_bind/ruby_bind.c
@@ -10251,8 +10251,8 @@ s_Molecule_Cubegen(int argc, VALUE *argv, VALUE self)
        
        /*  Set up parameters  */
        mono = NUM2INT(rb_Integer(mval));
-       if (mono <= 0 || mono > mol->bset->ncomps)
-               rb_raise(rb_eMolbyError, "The MO number (%d) is out of range (should be 1..%d)", mono, mol->bset->ncomps);
+       if (mono < 0 || mono > mol->bset->ncomps)
+               rb_raise(rb_eMolbyError, "The MO number (%d) is out of range (should be 1..%d, or 0 as 'arbitrary vector')", mono, mol->bset->ncomps);
        if (RTEST(bval)) {
                if (mol->bset->rflag != 0)
                        rb_raise(rb_eMolbyError, "Beta MO is requested but not present");