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

#include <IRC_data.h>

Public Member Functions

 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, double step, double arc, double line)
 
 ~IRC_POINT ()
 
int g_coord_step (void) const
 
double * g_q_pivot (void) const
 
double * g_x_pivot (void) const
 
double * g_q (void) const
 
double g_q (int i) const
 
double * g_x (void) const
 
double * g_f_q (void) const
 
double * g_f_x (void) const
 
double g_energy (void) const
 
double g_step_dist (void) const
 
double g_arc_dist (void) const
 
double g_line_dist (void) const
 

Private Attributes

int coord_step
 
double * q_pivot
 
double * x_pivot
 
double * q
 
double * x
 
double * f_q
 
double * f_x
 
double energy
 
double step_dist
 
double arc_dist
 
double line_dist
 

Constructor & Destructor Documentation

opt::IRC_POINT::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,
double  step,
double  arc,
double  line 
)
inline
opt::IRC_POINT::~IRC_POINT ( )
inline

Member Function Documentation

double opt::IRC_POINT::g_arc_dist ( void  ) const
inline
int opt::IRC_POINT::g_coord_step ( void  ) const
inline
double opt::IRC_POINT::g_energy ( void  ) const
inline
double* opt::IRC_POINT::g_f_q ( void  ) const
inline
double* opt::IRC_POINT::g_f_x ( void  ) const
inline
double opt::IRC_POINT::g_line_dist ( void  ) const
inline
double* opt::IRC_POINT::g_q ( void  ) const
inline
double opt::IRC_POINT::g_q ( int  i) const
inline
double* opt::IRC_POINT::g_q_pivot ( void  ) const
inline
double opt::IRC_POINT::g_step_dist ( void  ) const
inline
double* opt::IRC_POINT::g_x ( void  ) const
inline
double* opt::IRC_POINT::g_x_pivot ( void  ) const
inline

Member Data Documentation

double opt::IRC_POINT::arc_dist
private
int opt::IRC_POINT::coord_step
private
double opt::IRC_POINT::energy
private
double* opt::IRC_POINT::f_q
private
double* opt::IRC_POINT::f_x
private
double opt::IRC_POINT::line_dist
private
double* opt::IRC_POINT::q
private
double* opt::IRC_POINT::q_pivot
private
double opt::IRC_POINT::step_dist
private
double* opt::IRC_POINT::x
private
double* opt::IRC_POINT::x_pivot
private

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