Psi4
Public Member Functions | Protected Attributes | List of all members
opt::SIMPLE_COORDINATE Class Referenceabstract

#include <simple_base.h>

Inheritance diagram for opt::SIMPLE_COORDINATE:
opt::BEND opt::CART opt::OOFP opt::STRE opt::TORS

Public Member Functions

 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_bend_type (void) const
 
virtual int g_xyz (void) const
 
virtual void print_intco_dat (std::string psi_fp, FILE *qc_fc, int atom_offset=0) const =0
 
virtual double value (GeomType geom) const =0
 
virtual double ** DqDx (GeomType geom) const =0
 
virtual double ** Dq2Dx2 (GeomType geom) const =0
 
virtual void print (std::string psi_fp, FILE *qc_fp, GeomType geom, int atom_offset=0) const =0
 
virtual 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 =0
 
virtual void print_s (std::string psi_fp, FILE *qc_fp, GeomType geom) const =0
 
virtual std::string get_definition_string (int atom_offset=0) const =0
 
virtual bool operator== (const SIMPLE_COORDINATE &s2) const =0
 
void set_fixed_eq_val (double val)
 
double fixed_eq_val (void)
 
bool has_fixed_eq_val (void)
 

Protected Attributes

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::SIMPLE_COORDINATE::SIMPLE_COORDINATE ( INTCO_TYPE  s_type_in,
int  s_natom_in,
bool  freeze_in 
)
inline
virtual opt::SIMPLE_COORDINATE::~SIMPLE_COORDINATE ( )
inlinevirtual

Member Function Documentation

virtual double** opt::SIMPLE_COORDINATE::Dq2Dx2 ( GeomType  geom) const
pure virtual

Implemented in opt::BEND, opt::TORS, opt::CART, opt::OOFP, and opt::STRE.

virtual double** opt::SIMPLE_COORDINATE::DqDx ( GeomType  geom) const
pure virtual

Implemented in opt::BEND, opt::TORS, opt::OOFP, opt::STRE, and opt::CART.

virtual void opt::SIMPLE_COORDINATE::fix_oofp_near_180 ( GeomType  )
inlinevirtual

Reimplemented in opt::OOFP.

virtual void opt::SIMPLE_COORDINATE::fix_tors_near_180 ( GeomType  )
inlinevirtual

Reimplemented in opt::TORS.

double opt::SIMPLE_COORDINATE::fixed_eq_val ( void  )
inline
void opt::SIMPLE_COORDINATE::freeze ( void  )
inline
int opt::SIMPLE_COORDINATE::g_atom ( int  a) const
inline
virtual int opt::SIMPLE_COORDINATE::g_bend_type ( void  ) const
inlinevirtual

Reimplemented in opt::BEND.

int opt::SIMPLE_COORDINATE::g_natom ( void  ) const
inline
INTCO_TYPE opt::SIMPLE_COORDINATE::g_type ( void  ) const
inline
virtual int opt::SIMPLE_COORDINATE::g_xyz ( void  ) const
inlinevirtual

Reimplemented in opt::CART.

virtual std::string opt::SIMPLE_COORDINATE::get_definition_string ( int  atom_offset = 0) const
pure virtual

Implemented in opt::BEND, opt::TORS, opt::CART, opt::OOFP, and opt::STRE.

bool opt::SIMPLE_COORDINATE::has_fixed_eq_val ( void  )
inline
bool opt::SIMPLE_COORDINATE::is_frozen ( void  )
inline
virtual bool opt::SIMPLE_COORDINATE::is_hbond ( void  ) const
inlinevirtual

Reimplemented in opt::STRE.

virtual bool opt::SIMPLE_COORDINATE::is_inverse_stre ( void  ) const
inlinevirtual

Reimplemented in opt::STRE.

virtual bool opt::SIMPLE_COORDINATE::operator== ( const SIMPLE_COORDINATE s2) const
pure virtual

Implemented in opt::BEND, opt::TORS, opt::CART, opt::OOFP, and opt::STRE.

virtual void opt::SIMPLE_COORDINATE::print ( std::string  psi_fp,
FILE *  qc_fp,
GeomType  geom,
int  atom_offset = 0 
) const
pure virtual

Implemented in opt::BEND, opt::TORS, opt::CART, opt::OOFP, and opt::STRE.

virtual void opt::SIMPLE_COORDINATE::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
pure virtual

Implemented in opt::BEND, opt::TORS, opt::CART, opt::OOFP, and opt::STRE.

virtual void opt::SIMPLE_COORDINATE::print_intco_dat ( std::string  psi_fp,
FILE *  qc_fc,
int  atom_offset = 0 
) const
pure virtual

Implemented in opt::BEND, opt::TORS, opt::CART, opt::OOFP, and opt::STRE.

virtual void opt::SIMPLE_COORDINATE::print_s ( std::string  psi_fp,
FILE *  qc_fp,
GeomType  geom 
) const
pure virtual

Implemented in opt::BEND, opt::TORS, opt::CART, opt::OOFP, and opt::STRE.

void opt::SIMPLE_COORDINATE::set_fixed_eq_val ( double  val)
inline
virtual void opt::SIMPLE_COORDINATE::set_hbond ( bool  )
inlinevirtual

Reimplemented in opt::STRE.

void opt::SIMPLE_COORDINATE::unfreeze ( void  )
inline
virtual double opt::SIMPLE_COORDINATE::value ( GeomType  geom) const
pure virtual

Implemented in opt::BEND, opt::OOFP, opt::TORS, opt::STRE, and opt::CART.

Member Data Documentation

int* opt::SIMPLE_COORDINATE::s_atom
protected
double opt::SIMPLE_COORDINATE::s_fixed_eq_val
protected
bool opt::SIMPLE_COORDINATE::s_frozen
protected
bool opt::SIMPLE_COORDINATE::s_has_fixed_eq_val
protected
int opt::SIMPLE_COORDINATE::s_natom
protected
INTCO_TYPE opt::SIMPLE_COORDINATE::s_type
protected

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