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Molby: コミット

Molecular Modeling Software


コミットメタ情報

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

ログメッセージ

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

変更サマリ

差分

--- 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)
1025110251
1025210252 /* Set up parameters */
1025310253 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);
1025610256 if (RTEST(bval)) {
1025710257 if (mol->bset->rflag != 0)
1025810258 rb_raise(rb_eMolbyError, "Beta MO is requested but not present");
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