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

#include <combo_coordinates.h>

Public Member Functions

double * values (GeomType geom) const
 
double value (GeomType geom, int lookup) const
 
bool DqDx (GeomType geom, int lookup, double *dqdx, int frag_atom_offset=0) const
 
bool Dq2Dx2 (GeomType geom, int lookup, double **dq2dx2, int frag_atom_offset=0) const
 
string get_coord_definition (int lookup, int frag_atom_offset) const
 
void clear_combos (void)
 
void erase_combo (int cc)
 
void print_s (std::string psi_fp, FILE *qc_fp, GeomType geom) const
 
void print (std::string psi_fp, FILE *qc_fp, int cc, GeomType geom, int off) const
 
void print_disp (std::string psi_fp, FILE *qc_fp, int lookup, const double q_orig, const double f_q, const double dq, const double new_q, int atom_offset) const
 
double * transform_simples_to_combo (double *arr_simples) const
 
double ** transform_simples_to_combo (double **mat_simples) const
 
int Nsimples (void) const
 

Private Attributes

vector< SIMPLE_COORDINATE * > simples
 
vector< vector< int > > index
 
vector< vector< double > > coeff
 

Friends

class FRAG
 
class FB_FRAG
 
class INTERFRAG
 

Member Function Documentation

void opt::COMBO_COORDINATES::clear_combos ( void  )
bool opt::COMBO_COORDINATES::Dq2Dx2 ( GeomType  geom,
int  lookup,
double **  dq2dx2,
int  frag_atom_offset = 0 
) const
bool opt::COMBO_COORDINATES::DqDx ( GeomType  geom,
int  lookup,
double *  dqdx,
int  frag_atom_offset = 0 
) const
void opt::COMBO_COORDINATES::erase_combo ( int  cc)
string opt::COMBO_COORDINATES::get_coord_definition ( int  lookup,
int  frag_atom_offset 
) const
int opt::COMBO_COORDINATES::Nsimples ( void  ) const
inline
void opt::COMBO_COORDINATES::print ( std::string  psi_fp,
FILE *  qc_fp,
int  cc,
GeomType  geom,
int  off 
) const
void opt::COMBO_COORDINATES::print_disp ( std::string  psi_fp,
FILE *  qc_fp,
int  lookup,
const double  q_orig,
const double  f_q,
const double  dq,
const double  new_q,
int  atom_offset 
) const
void opt::COMBO_COORDINATES::print_s ( std::string  psi_fp,
FILE *  qc_fp,
GeomType  geom 
) const
double * opt::COMBO_COORDINATES::transform_simples_to_combo ( double *  arr_simples) const
double ** opt::COMBO_COORDINATES::transform_simples_to_combo ( double **  mat_simples) const
double opt::COMBO_COORDINATES::value ( GeomType  geom,
int  lookup 
) const
double * opt::COMBO_COORDINATES::values ( GeomType  geom) const

Friends And Related Function Documentation

friend class FB_FRAG
friend
friend class FRAG
friend
friend class INTERFRAG
friend

Member Data Documentation

vector<vector<double> > opt::COMBO_COORDINATES::coeff
private
vector<vector<int> > opt::COMBO_COORDINATES::index
private
vector<SIMPLE_COORDINATE *> opt::COMBO_COORDINATES::simples
private

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