Psi4
Public Member Functions | Private Attributes | List of all members
opt::TORS Class Reference

#include <tors.h>

Inheritance diagram for opt::TORS:
opt::SIMPLE_COORDINATE

Public Member Functions

 TORS (int A_in, int B_in, int C_in, int D_in, bool freeze_in=false)
 
 ~TORS () override
 
double value (GeomType geom) const override
 
double ** DqDx (GeomType geom) const override
 
double ** Dq2Dx2 (GeomType geom) const override
 
void print (std::string psi_fp, FILE *qc_fp, GeomType geom, int atom_offset=0) const override
 
void print_intco_dat (std::string psi_fp, FILE *qc_fp, int atom_offset=0) const override
 
void print_s (std::string psi_fp, FILE *qc_fp, GeomType geom) const override
 
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 override
 
bool operator== (const SIMPLE_COORDINATE &s2) const override
 
std::string get_definition_string (int atom_offset=0) const override
 
void fix_tors_near_180 (GeomType geom) override
 
- Public Member Functions inherited from opt::SIMPLE_COORDINATE
 SIMPLE_COORDINATE (INTCO_TYPE s_type_in, int s_natom_in, bool freeze_in)
 
virtual ~SIMPLE_COORDINATE ()
 
INTCO_TYPE g_type () const
 
int g_natom () const
 
int g_atom (int a) const
 
bool is_frozen ()
 
void freeze ()
 
void unfreeze ()
 
virtual void fix_oofp_near_180 (GeomType)
 
virtual bool is_hbond () const
 
virtual void set_hbond (bool)
 
virtual bool is_inverse_stre () const
 
virtual int g_bend_type () const
 
virtual int g_xyz () const
 
void set_fixed_eq_val (double val)
 
double fixed_eq_val ()
 
bool has_fixed_eq_val ()
 

Private Attributes

int near_180
 

Additional Inherited Members

- Protected Attributes inherited from opt::SIMPLE_COORDINATE
INTCO_TYPE s_type
 
int s_natom
 
int * s_atom
 
bool s_frozen
 
double s_fixed_eq_val
 
bool s_has_fixed_eq_val
 

Constructor & Destructor Documentation

opt::TORS::TORS ( int  A_in,
int  B_in,
int  C_in,
int  D_in,
bool  freeze_in = false 
)
opt::TORS::~TORS ( )
inlineoverride

Member Function Documentation

double ** opt::TORS::Dq2Dx2 ( GeomType  geom) const
overridevirtual
double ** opt::TORS::DqDx ( GeomType  geom) const
overridevirtual
void opt::TORS::fix_tors_near_180 ( GeomType  geom)
overridevirtual

Reimplemented from opt::SIMPLE_COORDINATE.

std::string opt::TORS::get_definition_string ( int  atom_offset = 0) const
overridevirtual
bool opt::TORS::operator== ( const SIMPLE_COORDINATE s2) const
overridevirtual
void opt::TORS::print ( std::string  psi_fp,
FILE *  qc_fp,
GeomType  geom,
int  atom_offset = 0 
) const
overridevirtual
void opt::TORS::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
overridevirtual
void opt::TORS::print_intco_dat ( std::string  psi_fp,
FILE *  qc_fp,
int  atom_offset = 0 
) const
overridevirtual
void opt::TORS::print_s ( std::string  psi_fp,
FILE *  qc_fp,
GeomType  geom 
) const
overridevirtual
double opt::TORS::value ( GeomType  geom) const
overridevirtual

Member Data Documentation

int opt::TORS::near_180
private

The documentation for this class was generated from the following files: