MPQC 2.3.1

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psifile11.h

    00001 #ifdef __GNUG__
    00002 #pragma interface
    00003 #endif
    00004
    00005 #ifndef _chemistry_qc_psi_file11_h
    00006 #define _chemistry_qc_psi_file11_h
    00007
    00008 using namespace std;
    00009
    00010 #include <fstream>
    00011 #include <string>
    00012 #include<util/ref/ref.h>
    00013 #include<chemistry/molecule/molecule.h>
    00014 #include<chemistry/qc/basis/basis.h>
    00015
    00016 namespace sc {
    00017
    00018 class PsiExEnv;
    00019
    00022
    00023 class PsiFile11: public RefCount {
    00024
    00025   string filename_;
    00026   std::fstream file_;
    00027
    00028   // No default constructor
    00029   PsiFile11() {};
    00030
    00031   void skip_lines(int n);
    00032   void skip_entry();
    00033   void rewind();
    00034
    00035   public:
    00036     PsiFile11(const string& name);
    00037     ~PsiFile11();
    00038
    00039     void open();
    00040     void close();
    00041     void remove();
    00042     int get_natom(int entry);
    00043     double get_energy(int entry);
    00044     double get_coord(int entry, int atom, int xyz);
    00045     double get_grad(int entry, int atom, int xyz);
    00046 };
    00047
    00048 }
    00049
    00050 #endif