Psi4
tors.h
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27 
33 #ifndef _opt_tors_h_
34 #define _opt_tors_h_
35 
36 #include "simple_base.h"
37 
38 namespace opt {
39 
40 class TORS : 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  TORS(int A_in, int B_in, int C_in, int D_in, bool freeze_in=false);
51 
52  ~TORS() { } // also calls ~SIMPLE_COORDINATE
53 
54  double value(GeomType geom) const;
55  //bool fix_tors_value_corrected(GeomType geom) const;
56 
57  // compute and return array of first derivative (B marix elements)
58  double ** DqDx(GeomType geom) const;
59 
60  // compute and return array of second derivative (B' matrix elements)
61  double ** Dq2Dx2(GeomType geom) const;
62 
63  void print(std::string psi_fp, FILE *qc_fp, GeomType geom, int atom_offset=0) const;
64  void print_intco_dat(std::string psi_fp, FILE *qc_fp, int atom_offset=0) const;
65  void print_s(std::string psi_fp, FILE *qc_fp, GeomType geom) const;
66  void print_disp(std::string psi_fp, FILE *qc_fp, const double old_q, const double f_q,
67  const double dq, const double new_q, int atom_offset=0) const;
68  bool operator==(const SIMPLE_COORDINATE & s2) const;
69  std::string get_definition_string(int atom_offset=0) const;
70 
71  void fix_tors_near_180(GeomType geom);
72 
73  //bool check_tors_for_bad_angles(GeomType geom) const;
74 
75 };
76 
77 }
78 
79 #endif
Definition: tors.h:40
const double *const *const GeomType
Definition: simple_base.h:44
simple internal coordinate base class
void print_s(std::string psi_fp, FILE *qc_fp, GeomType geom) const
Definition: tors.cc:331
bool operator==(const SIMPLE_COORDINATE &s2) const
Definition: tors.cc:342
std::string get_definition_string(int atom_offset=0) const
Definition: tors.cc:300
void print_intco_dat(std::string psi_fp, FILE *qc_fp, int atom_offset=0) const
Definition: tors.cc:318
Definition: simple_base.h:46
TORS(int A_in, int B_in, int C_in, int D_in, bool freeze_in=false)
Definition: tors.cc:58
double ** DqDx(GeomType geom) const
Definition: tors.cc:140
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: tors.cc:307
double ** Dq2Dx2(GeomType geom) const
Definition: tors.cc:194
int near_180
Definition: tors.h:43
~TORS()
Definition: tors.h:52
void fix_tors_near_180(GeomType geom)
Definition: tors.cc:81
void print(std::string psi_fp, FILE *qc_fp, GeomType geom, int atom_offset=0) const
Definition: tors.cc:288
double value(GeomType geom) const
Definition: tors.cc:93