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

#include <IRC_data.h>

Public Member Functions

 IRC_DATA ()
 
 ~IRC_DATA ()
 
int size ()
 
int g_next_coord_step ()
 
int g_coord_step ()
 
int g_sphere_step ()
 
double g_arc_dist ()
 
double g_energy () const
 
double g_step_dist () const
 
double g_arc_dist () const
 
double g_line_dist () const
 
double * g_q_pivot () const
 
double * g_x_pivot () const
 
double * g_q () const
 
double * g_x () const
 
double * g_f_q () const
 
double * g_f_x () const
 
double g_line_dist (int index) const
 
const IRC_POINTg_step (int index) const
 
void add_irc_point (int coord_in, double *q_p_in, double *x_p_in, double *q_in, double *x_in, double *f_q_in, double *f_x_in, double E_in)
 
void point_converged (opt::MOLECULE &mol)
 
void progress_report (opt::MOLECULE &mol)
 

Public Attributes

bool go
 
bool in_min_range
 

Private Attributes

int coord_step
 
int sphere_step
 
double step_dist
 
double arc_dist
 
double line_dist
 
double step_length
 
double arc_length
 
double line_length
 
std::vector< IRC_POINT * > steps
 

Friends

void MOLECULE::irc_step ()
 

Constructor & Destructor Documentation

opt::IRC_DATA::IRC_DATA ( )
inline
opt::IRC_DATA::~IRC_DATA ( )
inline

Member Function Documentation

void opt::IRC_DATA::add_irc_point ( int  coord_in,
double *  q_p_in,
double *  x_p_in,
double *  q_in,
double *  x_in,
double *  f_q_in,
double *  f_x_in,
double  E_in 
)
inline
double opt::IRC_DATA::g_arc_dist ( )
inline
double opt::IRC_DATA::g_arc_dist ( ) const
inline
int opt::IRC_DATA::g_coord_step ( )
inline
double opt::IRC_DATA::g_energy ( ) const
inline
double* opt::IRC_DATA::g_f_q ( ) const
inline
double* opt::IRC_DATA::g_f_x ( ) const
inline
double opt::IRC_DATA::g_line_dist ( ) const
inline
double opt::IRC_DATA::g_line_dist ( int  index) const
inline
int opt::IRC_DATA::g_next_coord_step ( )
inline
double* opt::IRC_DATA::g_q ( ) const
inline
double* opt::IRC_DATA::g_q_pivot ( ) const
inline
int opt::IRC_DATA::g_sphere_step ( )
inline
const IRC_POINT& opt::IRC_DATA::g_step ( int  index) const
inline
double opt::IRC_DATA::g_step_dist ( ) const
inline
double* opt::IRC_DATA::g_x ( ) const
inline
double* opt::IRC_DATA::g_x_pivot ( ) const
inline
void opt::IRC_DATA::point_converged ( opt::MOLECULE mol)
void opt::IRC_DATA::progress_report ( opt::MOLECULE mol)
int opt::IRC_DATA::size ( )
inline

Friends And Related Function Documentation

void MOLECULE::irc_step ( )
friend

Member Data Documentation

double opt::IRC_DATA::arc_dist
private
double opt::IRC_DATA::arc_length
private
int opt::IRC_DATA::coord_step
private
bool opt::IRC_DATA::go
bool opt::IRC_DATA::in_min_range
double opt::IRC_DATA::line_dist
private
double opt::IRC_DATA::line_length
private
int opt::IRC_DATA::sphere_step
private
double opt::IRC_DATA::step_dist
private
double opt::IRC_DATA::step_length
private
std::vector<IRC_POINT *> opt::IRC_DATA::steps
private

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