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

#include <stre.h>

Inheritance diagram for opt::STRE:
opt::SIMPLE_COORDINATE

Public Member Functions

 STRE (int A_in, int B_in, bool freeze_in=false)
 
 ~STRE ()
 
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 set_hbond (bool val)
 
bool is_hbond (void) const
 
void make_inverse_stre (void)
 
bool is_inverse_stre (void) const
 
- 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 int g_bend_type (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

bool hbond
 
bool inverse_stre
 

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

Member Function Documentation

double ** opt::STRE::Dq2Dx2 ( GeomType  geom) const
virtual
double ** opt::STRE::DqDx ( GeomType  geom) const
virtual
std::string opt::STRE::get_definition_string ( int  atom_offset = 0) const
virtual
bool opt::STRE::is_hbond ( void  ) const
inlinevirtual

Reimplemented from opt::SIMPLE_COORDINATE.

bool opt::STRE::is_inverse_stre ( void  ) const
inlinevirtual

Reimplemented from opt::SIMPLE_COORDINATE.

void opt::STRE::make_inverse_stre ( void  )
inline
bool opt::STRE::operator== ( const SIMPLE_COORDINATE s2) const
virtual
void opt::STRE::print ( std::string  psi_fp,
FILE *  qc_fp,
GeomType  geom,
int  atom_offset = 0 
) const
virtual
void opt::STRE::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::STRE::print_intco_dat ( std::string  psi_fp,
FILE *  qc_fp,
int  atom_offset = 0 
) const
virtual
void opt::STRE::print_s ( std::string  psi_fp,
FILE *  qc_fp,
GeomType  geom 
) const
virtual
void opt::STRE::set_hbond ( bool  val)
inlinevirtual

Reimplemented from opt::SIMPLE_COORDINATE.

double opt::STRE::value ( GeomType  geom) const
virtual

Member Data Documentation

bool opt::STRE::hbond
private
bool opt::STRE::inverse_stre
private

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