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core::chemical::orbitals Namespace Reference

Classes

class  AssignOrbitals
 
class  ICoorOrbitalData
 
class  OrbitalType
 
class  OrbitalTypeMapper
 
class  OrbitalTypeSet
 

Typedefs

typedef
utility::pointer::access_ptr
< OrbitalTypeSet
OrbitalTypeSetAP
 
typedef
utility::pointer::access_ptr
< OrbitalTypeSet const > 
OrbitalTypeSetCAP
 
typedef
utility::pointer::owning_ptr
< OrbitalTypeSet
OrbitalTypeSetOP
 

Enumerations

enum  orbital_type_enum {
  C_pi_sp2 =1, N_pi_sp2, N_p_sp2, O_pi_sp2,
  O_p_sp2, O_p_sp3, S_p_sp3, O_pi_sp2_bb,
  O_p_sp2_bb, num_orbital_types = O_p_sp2_bb
}
 

Functions

std::string strip_whitespace (std::string const &name)
 
static basic::Tracer TR ("core.chemical.orbitals")
 

Typedef Documentation

Enumeration Type Documentation

Enumerator
C_pi_sp2 
N_pi_sp2 
N_p_sp2 
O_pi_sp2 
O_p_sp2 
O_p_sp3 
S_p_sp3 
O_pi_sp2_bb 
O_p_sp2_bb 
num_orbital_types 

Function Documentation

std::string core::chemical::orbitals::strip_whitespace ( std::string const &  name)
inline
static basic::Tracer core::chemical::orbitals::TR ( "core.chemical.orbitals"  )
static