MPQC 2.3.1

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psifile11.h
1 #ifdef __GNUG__
2 #pragma interface
3 #endif
4
5 #ifndef _chemistry_qc_psi_file11_h
6 #define _chemistry_qc_psi_file11_h
7
8 using namespace std;
9
10 #include <fstream>
11 #include <string>
12 #include<util/ref/ref.h>
13 #include<chemistry/molecule/molecule.h>
14 #include<chemistry/qc/basis/basis.h>
15
16 namespace sc {
17
18 class PsiExEnv;
19
22
23 class PsiFile11: public RefCount {
24
25 string filename_;
26 std::fstream file_;
27
28 // No default constructor
29 PsiFile11() {};
30
31 void skip_lines(int n);
32 void skip_entry();
33 void rewind();
34
35 public:
36 PsiFile11(const string& name);
37 ~PsiFile11();
38
39 void open();
40 void close();
41 void remove();
42 int get_natom(int entry);
43 double get_energy(int entry);
44 double get_coord(int entry, int atom, int xyz);
45 double get_grad(int entry, int atom, int xyz);
46 };
47
48 }
49
50 #endif