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

#include <interfrag.h>

Public Member Functions

 INTERFRAG (FRAG *A_in, FRAG *B_in, int A_index_in, int B_index_in, double **weightA_in, double **weightB_in, int ndA_in=3, int ndB_in=3, bool use_principal_axes=false)
 
 ~INTERFRAG ()
 
void update_reference_points (void)
 
void update_reference_points (GeomType new_geom_A, GeomType new_geom_B)
 
int Ncoord (void) const
 
int g_A_index (void) const
 
int g_B_index (void) const
 
int g_ndA (void) const
 
int g_ndB (void) const
 
double * coord_values (void)
 
void freeze (int J)
 
void freeze (void)
 
bool is_frozen (int J)
 
bool is_frozen (void)
 
double * coord_values (GeomType new_geom_A, GeomType new_geom_B)
 
void fix_tors_near_180 (void)
 
void fix_oofp_near_180 (void)
 
void fix_bend_axes (void)
 
void unfix_bend_axes (void)
 
void compute_B (GeomType new_geom_A, GeomType new_geom_B, double **Bin, int coord_offset, int A_off, int B_off)
 
void compute_B (double **Bin, int coord_offset, int A_offset, int B_offset)
 
double ** compute_B (void)
 
void compute_derivative_B (int coord_index, GeomType new_geom_A, GeomType new_geom_B, double **Bprim, int A_offset, int B_offset)
 
void print_coords (std::string psi_fp, FILE *qc_fp, int A_off=0, int B_off=0) const
 
void print_intco_dat (std::string psi_fp, FILE *qc_fp, int atom_offset_A=0, int atom_offset_B=0) const
 
std::string get_coord_definition (int coord_index, int atom_offset_A=0, int atom_offset_B=0) const
 
int g_natom (void) const
 
int g_natom_A (void) const
 
int g_natom_B (void) const
 
bool coordinate_on (int i) const
 
double ** H_guess (void)
 
bool orient_fragment (double *dq, double *f_q=NULL)
 
double ** compute_constraints (void) const
 
void add_coordinates_of_reference_pts (void)
 
int form_trivial_coord_combinations (void)
 

Private Attributes

FRAGA
 
FRAGB
 
int A_index
 
int B_index
 
int ndA
 
int ndB
 
double ** weightA
 
double ** weightB
 
FRAGinter_frag
 
bool D_on [6]
 
bool principal_axes
 

Constructor & Destructor Documentation

opt::INTERFRAG::INTERFRAG ( FRAG A_in,
FRAG B_in,
int  A_index_in,
int  B_index_in,
double **  weightA_in,
double **  weightB_in,
int  ndA_in = 3,
int  ndB_in = 3,
bool  use_principal_axes = false 
)
opt::INTERFRAG::~INTERFRAG ( )
inline

Member Function Documentation

void opt::INTERFRAG::add_coordinates_of_reference_pts ( void  )
void opt::INTERFRAG::compute_B ( GeomType  new_geom_A,
GeomType  new_geom_B,
double **  Bin,
int  coord_offset,
int  A_off,
int  B_off 
)
void opt::INTERFRAG::compute_B ( double **  Bin,
int  coord_offset,
int  A_offset,
int  B_offset 
)
inline
double** opt::INTERFRAG::compute_B ( void  )
inline
double ** opt::INTERFRAG::compute_constraints ( void  ) const
void opt::INTERFRAG::compute_derivative_B ( int  coord_index,
GeomType  new_geom_A,
GeomType  new_geom_B,
double **  Bprim,
int  A_offset,
int  B_offset 
)
double* opt::INTERFRAG::coord_values ( void  )
inline
double * opt::INTERFRAG::coord_values ( GeomType  new_geom_A,
GeomType  new_geom_B 
)
bool opt::INTERFRAG::coordinate_on ( int  i) const
inline
void opt::INTERFRAG::fix_bend_axes ( void  )
inline
void opt::INTERFRAG::fix_oofp_near_180 ( void  )
inline
void opt::INTERFRAG::fix_tors_near_180 ( void  )
inline
int opt::INTERFRAG::form_trivial_coord_combinations ( void  )
void opt::INTERFRAG::freeze ( int  J)
void opt::INTERFRAG::freeze ( void  )
int opt::INTERFRAG::g_A_index ( void  ) const
inline
int opt::INTERFRAG::g_B_index ( void  ) const
inline
int opt::INTERFRAG::g_natom ( void  ) const
inline
int opt::INTERFRAG::g_natom_A ( void  ) const
inline
int opt::INTERFRAG::g_natom_B ( void  ) const
inline
int opt::INTERFRAG::g_ndA ( void  ) const
inline
int opt::INTERFRAG::g_ndB ( void  ) const
inline
std::string opt::INTERFRAG::get_coord_definition ( int  coord_index,
int  atom_offset_A = 0,
int  atom_offset_B = 0 
) const
double ** opt::INTERFRAG::H_guess ( void  )
bool opt::INTERFRAG::is_frozen ( int  J)
bool opt::INTERFRAG::is_frozen ( void  )
int opt::INTERFRAG::Ncoord ( void  ) const
bool opt::INTERFRAG::orient_fragment ( double *  dq,
double *  f_q = NULL 
)
void opt::INTERFRAG::print_coords ( std::string  psi_fp,
FILE *  qc_fp,
int  A_off = 0,
int  B_off = 0 
) const
void opt::INTERFRAG::print_intco_dat ( std::string  psi_fp,
FILE *  qc_fp,
int  atom_offset_A = 0,
int  atom_offset_B = 0 
) const
void opt::INTERFRAG::unfix_bend_axes ( void  )
inline
void opt::INTERFRAG::update_reference_points ( void  )
inline
void opt::INTERFRAG::update_reference_points ( GeomType  new_geom_A,
GeomType  new_geom_B 
)

Member Data Documentation

FRAG* opt::INTERFRAG::A
private
int opt::INTERFRAG::A_index
private
FRAG* opt::INTERFRAG::B
private
int opt::INTERFRAG::B_index
private
bool opt::INTERFRAG::D_on[6]
private
FRAG* opt::INTERFRAG::inter_frag
private
int opt::INTERFRAG::ndA
private
int opt::INTERFRAG::ndB
private
bool opt::INTERFRAG::principal_axes
private
double** opt::INTERFRAG::weightA
private
double** opt::INTERFRAG::weightB
private

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