| リビジョン | 24867b05eea859db8bd046dda0c2d5e7efade609 (tree) |
|---|---|
| 日時 | 2016-09-07 19:12:44 |
| 作者 | toshinagata1964 <toshinagata1964@a2be...> |
| コミッター | toshinagata1964 |
cubegen now accepts mo=0, which means 'arbitrary vector'
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@602 a2be9bc6-48de-4e38-9406-05402d4bc13c
MolLib/Ruby_bind/ruby_bind.c (diff)| @@ -10251,8 +10251,8 @@ s_Molecule_Cubegen(int argc, VALUE *argv, VALUE self) | ||
| 10251 | 10251 | |
| 10252 | 10252 | /* Set up parameters */ |
| 10253 | 10253 | mono = NUM2INT(rb_Integer(mval)); |
| 10254 | - if (mono <= 0 || mono > mol->bset->ncomps) | |
| 10255 | - rb_raise(rb_eMolbyError, "The MO number (%d) is out of range (should be 1..%d)", mono, mol->bset->ncomps); | |
| 10254 | + if (mono < 0 || mono > mol->bset->ncomps) | |
| 10255 | + 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); | |
| 10256 | 10256 | if (RTEST(bval)) { |
| 10257 | 10257 | if (mol->bset->rflag != 0) |
| 10258 | 10258 | rb_raise(rb_eMolbyError, "Beta MO is requested but not present"); |
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