Psi4
tors.h
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28 
34 #ifndef _opt_tors_h_
35 #define _opt_tors_h_
36 
37 #include "simple_base.h"
38 
39 namespace opt {
40 
41 class TORS : public SIMPLE_COORDINATE {
42 
43  private:
44  int near_180;
45  // +1 if positive and approaching 180
46  // -1 if negative and approaching -180
47  // 0 otherwise
48 
49  public:
50 
51  TORS(int A_in, int B_in, int C_in, int D_in, bool freeze_in=false);
52 
53  ~TORS() { } // also calls ~SIMPLE_COORDINATE
54 
55  double value(GeomType geom) const;
56  //bool fix_tors_value_corrected(GeomType geom) const;
57 
58  // compute and return array of first derivative (B marix elements)
59  double ** DqDx(GeomType geom) const;
60 
61  // compute and return array of second derivative (B' matrix elements)
62  double ** Dq2Dx2(GeomType geom) const;
63 
64  void print(std::string psi_fp, FILE *qc_fp, GeomType geom, int atom_offset=0) const;
65  void print_intco_dat(std::string psi_fp, FILE *qc_fp, int atom_offset=0) const;
66  void print_s(std::string psi_fp, FILE *qc_fp, GeomType geom) const;
67  void print_disp(std::string psi_fp, FILE *qc_fp, const double old_q, const double f_q,
68  const double dq, const double new_q, int atom_offset=0) const;
69  bool operator==(const SIMPLE_COORDINATE & s2) const;
70  std::string get_definition_string(int atom_offset=0) const;
71 
72  void fix_tors_near_180(GeomType geom);
73 
74  //bool check_tors_for_bad_angles(GeomType geom) const;
75 
76 };
77 
78 }
79 
80 #endif
Definition: tors.h:41
const double *const *const GeomType
Definition: simple_base.h:45
simple internal coordinate base class
void print_s(std::string psi_fp, FILE *qc_fp, GeomType geom) const
Definition: tors.cc:332
bool operator==(const SIMPLE_COORDINATE &s2) const
Definition: tors.cc:343
std::string get_definition_string(int atom_offset=0) const
Definition: tors.cc:301
void print_intco_dat(std::string psi_fp, FILE *qc_fp, int atom_offset=0) const
Definition: tors.cc:319
Definition: simple_base.h:47
TORS(int A_in, int B_in, int C_in, int D_in, bool freeze_in=false)
Definition: tors.cc:59
double ** DqDx(GeomType geom) const
Definition: tors.cc:141
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:308
double ** Dq2Dx2(GeomType geom) const
Definition: tors.cc:195
int near_180
Definition: tors.h:44
~TORS()
Definition: tors.h:53
void fix_tors_near_180(GeomType geom)
Definition: tors.cc:82
void print(std::string psi_fp, FILE *qc_fp, GeomType geom, int atom_offset=0) const
Definition: tors.cc:289
double value(GeomType geom) const
Definition: tors.cc:94