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