Psi4
oofp.h
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27 
33 #ifndef _opt_oofp_h_
34 #define _opt_oofp_h_
35 
36 #include "simple_base.h"
37 
38 namespace opt {
39 
40 class OOFP : public SIMPLE_COORDINATE {
41 
42  private:
43  int near_180;
44  // +1 if positive and approaching 180
45  // -1 if negative and approaching -180
46  // 0 otherwise
47 
48  public:
49 
50  OOFP(int A_in, int B_in, int C_in, int D_in, bool freeze_in=false);
51 
52  ~OOFP() { } // also calls ~SIMPLE_COORDINATE
53 
54  double value(GeomType geom) const;
55 
56  // compute and return array of first derivative (B marix elements)
57  double ** DqDx(GeomType geom) const;
58 
59  // compute and return array of second derivative (B' matrix elements)
60  double ** Dq2Dx2(GeomType geom) const;
61 
62  void print(std::string psi_fp, FILE *qc_fp, GeomType geom, int atom_offset=0) const;
63  void print_intco_dat(std::string psi_fp, FILE *qc_fp, int atom_offset=0) const;
64  void print_s(std::string psi_fp, FILE *qc_fp, GeomType geom) const;
65  void print_disp(std::string psi_fp, FILE *qc_fp, const double old_q, const double f_q,
66  const double dq, const double new_q, int atom_offset=0) const;
67  bool operator==(const SIMPLE_COORDINATE & s2) const;
68  std::string get_definition_string(int atom_offset=0) const;
69 
70  void fix_oofp_near_180(GeomType geom);
71 };
72 
73 }
74 
75 #endif
const double *const *const GeomType
Definition: simple_base.h:44
void fix_oofp_near_180(GeomType geom)
Definition: oofp.cc:77
OOFP(int A_in, int B_in, int C_in, int D_in, bool freeze_in=false)
Definition: oofp.cc:58
double ** DqDx(GeomType geom) const
Definition: oofp.cc:168
simple internal coordinate base class
void print_intco_dat(std::string psi_fp, FILE *qc_fp, int atom_offset=0) const
Definition: oofp.cc:431
void print_s(std::string psi_fp, FILE *qc_fp, GeomType geom) const
Definition: oofp.cc:444
Definition: simple_base.h:46
void print_disp(std::string psi_fp, FILE *qc_fp, const double old_q, const double f_q, const double dq, const double new_q, int atom_offset=0) const
Definition: oofp.cc:420
double value(GeomType geom) const
Definition: oofp.cc:89
void print(std::string psi_fp, FILE *qc_fp, GeomType geom, int atom_offset=0) const
Definition: oofp.cc:401
int near_180
Definition: oofp.h:43
std::string get_definition_string(int atom_offset=0) const
Definition: oofp.cc:413
bool operator==(const SIMPLE_COORDINATE &s2) const
Definition: oofp.cc:455
Definition: oofp.h:40
~OOFP()
Definition: oofp.h:52
double ** Dq2Dx2(GeomType geom) const
Definition: oofp.cc:304