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

#include <bend.h>

Inheritance diagram for opt::BEND:
opt::SIMPLE_COORDINATE

Public Member Functions

 BEND (int A_in, int B_in, int C_in, bool freeze_in=false)
 
 ~BEND ()
 
double value (GeomType geom) const
 
double ** DqDx (GeomType geom) const
 
double ** Dq2Dx2 (GeomType geom) const
 
void print (std::string psi_fp, FILE *qc_fp, GeomType geom, int atom_offset=0) const
 
void print_intco_dat (std::string psi_fp, FILE *qc_fp, int atom_offset=0) const
 
void print_s (std::string psi_fp, FILE *qc_fp, GeomType geom) const
 
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
 
bool operator== (const SIMPLE_COORDINATE &s2) const
 
std::string get_definition_string (int atom_offset=0) const
 
void make_lb_normal (void)
 
void make_lb_complement (void)
 
bool is_linear_bend (void) const
 
bool is_lb_normal (void) const
 
bool is_lb_complement (void) const
 
int g_bend_type (void) const
 
void compute_axes (GeomType geom) const
 
void fix_axes (void)
 
void unfix_axes (void)
 
- 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 (void) const
 
int g_natom (void) const
 
int g_atom (int a) const
 
bool is_frozen (void)
 
void freeze (void)
 
void unfreeze (void)
 
virtual void fix_tors_near_180 (GeomType)
 
virtual void fix_oofp_near_180 (GeomType)
 
virtual bool is_hbond (void) const
 
virtual void set_hbond (bool)
 
virtual bool is_inverse_stre (void) const
 
virtual int g_xyz (void) const
 
void set_fixed_eq_val (double val)
 
double fixed_eq_val (void)
 
bool has_fixed_eq_val (void)
 

Private Attributes

int _bend_type
 
double x [3]
 
double w [3]
 
bool axes_fixed
 

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::BEND::BEND ( int  A_in,
int  B_in,
int  C_in,
bool  freeze_in = false 
)
opt::BEND::~BEND ( )
inline

Member Function Documentation

void opt::BEND::compute_axes ( GeomType  geom) const
double ** opt::BEND::Dq2Dx2 ( GeomType  geom) const
virtual
double ** opt::BEND::DqDx ( GeomType  geom) const
virtual
void opt::BEND::fix_axes ( void  )
inline
int opt::BEND::g_bend_type ( void  ) const
inlinevirtual

Reimplemented from opt::SIMPLE_COORDINATE.

std::string opt::BEND::get_definition_string ( int  atom_offset = 0) const
virtual
bool opt::BEND::is_lb_complement ( void  ) const
inline
bool opt::BEND::is_lb_normal ( void  ) const
inline
bool opt::BEND::is_linear_bend ( void  ) const
inline
void opt::BEND::make_lb_complement ( void  )
inline
void opt::BEND::make_lb_normal ( void  )
inline
bool opt::BEND::operator== ( const SIMPLE_COORDINATE s2) const
virtual
void opt::BEND::print ( std::string  psi_fp,
FILE *  qc_fp,
GeomType  geom,
int  atom_offset = 0 
) const
virtual
void opt::BEND::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
virtual
void opt::BEND::print_intco_dat ( std::string  psi_fp,
FILE *  qc_fp,
int  atom_offset = 0 
) const
virtual
void opt::BEND::print_s ( std::string  psi_fp,
FILE *  qc_fp,
GeomType  geom 
) const
virtual
void opt::BEND::unfix_axes ( void  )
inline
double opt::BEND::value ( GeomType  geom) const
virtual

Member Data Documentation

int opt::BEND::_bend_type
private
bool opt::BEND::axes_fixed
private
double opt::BEND::w[3]
mutableprivate
double opt::BEND::x[3]
mutableprivate

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