Sophie: mpqc-2.1.2-4mdk ppc

mpqc-2.1.2-4mdk.ppc.rpm

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<hr><h1>moleculei.h</h1><div class="fragment"><pre>00001 
00002 <font class="preprocessor">#ifndef moleculei_h</font>
00003 <font class="preprocessor"></font><font class="preprocessor">#define moleculei_h</font>
00004 <font class="preprocessor"></font>
00005 <font class="preprocessor">#include "keyvali.h"</font>
00006 <font class="preprocessor">#include "molecule.h"</font>
00007 
00008 <font class="keyword">class </font>Molecule;
00009 
00010 <font class="keyword">class </font>C_MoleculeImpl: <font class="keyword">public</font> C_KeyValCreatableImpl {
00011   <font class="keyword">protected</font>:
00012     Molecule *mol();
00013 
00014   <font class="keyword">public</font>:
00015     C_MoleculeImpl();
00016     C_MoleculeImpl(Molecule*);
00017     ~C_MoleculeImpl();
00018 
00019     <font class="keywordtype">long</font> natom(CORBA_Environment &amp;IT_env);
00020     <font class="keywordtype">long</font> atomic_number(<font class="keywordtype">long</font> atomnum, CORBA_Environment &amp;);
00021     <font class="keywordtype">double</font> x(<font class="keywordtype">long</font> atomnum, CORBA_Environment &amp;);
00022     <font class="keywordtype">double</font> y(<font class="keywordtype">long</font> atomnum, CORBA_Environment &amp;);
00023     <font class="keywordtype">double</font> z(<font class="keywordtype">long</font> atomnum, CORBA_Environment &amp;);
00024     <font class="keywordtype">double</font> r(<font class="keywordtype">long</font> atom1, <font class="keywordtype">long</font> atom2, CORBA_Environment &amp;);
00025 
00026     <font class="keywordtype">unsigned</font> <font class="keywordtype">char</font> molecule_has_object(CORBA_Environment &amp;e)<font class="keyword"></font>
00027 <font class="keyword">    </font>{ <font class="keywordflow">return</font> has_object(e); }
00028 };
00029 
00030 DEF_TIE_C_Molecule(C_MoleculeImpl);
00031 
00032 <font class="preprocessor">#endif</font>
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