00001 /**************************************************************************************** 00002 kcfmolecule.h 00003 ----------------- 00004 copyright : (C) 2006 Jean-Luc Perret - Pierre Mahé 00005 email : jean-luc.perret@unine.ch - pierre.mahe@ensmp.fr 00006 ***************************************************************************************/ 00007 00008 /**************************************************************************************** 00009 * * 00010 * This program is free software; you can redistribute it and/or * 00011 * modify it under the terms of the GNU Lesser General Public * 00012 * License as published by the Free Software Foundation; either * 00013 * version 2.1 of the License, or (at your option) any later version. * 00014 * * 00015 * This program is distributed in the hope that it will be useful, * 00016 * but WITHOUT ANY WARRANTY; without even the implied warranty of * 00017 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU * 00018 * Lesser General Public License for more details. * 00019 * * 00020 * You should have received a copy of the GNU Lesser General Public * 00021 * License along with this library; if not, write to the Free Software * 00022 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA * 00023 * * 00024 ****************************************************************************************/ 00025 00026 00027 00028 #ifndef KCFMOLECULE_H 00029 #define KCFMOLECULE_H 00030 00031 #include <molecule.h> 00032 00037 class KCFMolecule : public Molecule { 00038 public: 00039 00042 KCFMolecule(); 00043 00046 virtual ~KCFMolecule(); 00047 00053 void readKCF( string aFileName ) throw( CError ); 00054 00057 void writeKCF( string aFileName ); 00058 00061 virtual Atom* addAtom(string aSymbol) throw( CError ); 00062 00063 00064 00065 //virtual float newKernel( Molecule* anotherMolecule, int convergenceCondition); 00066 //virtual vector< vector<float> >* rlk( vector< vector<float> >* r, vector< vector<float> >* rwork, Molecule* anotherMolecule, int convergenceCondition ); 00067 00068 }; 00069 00070 #endif
1.4.6