psifile11.h

#ifdef __GNUG__
#pragma interface
#endif
 
#ifndef _chemistry_qc_psi_file11_h
#define _chemistry_qc_psi_file11_h
 
using namespace std;
 
#include <fstream>
#include <string>
#include<util/ref/ref.h>
#include<chemistry/molecule/molecule.h>
#include<chemistry/qc/basis/basis.h>
 
namespace sc {
 
class PsiExEnv;
 
 
class PsiFile11: public RefCount {
 
  string filename_;
  std::fstream file_;
 
  // No default constructor
  PsiFile11() {};
 
  void skip_lines(int n);
  void skip_entry();
  void rewind();
 
  public:
    PsiFile11(const string& name);
    ~PsiFile11();
    
    void open();
    void close();
    void remove();
    int get_natom(int entry);
    double get_energy(int entry);
    double get_coord(int entry, int atom, int xyz);
    double get_grad(int entry, int atom, int xyz);
};
 
}
 
#endif