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core::chemical::orbitals Namespace Reference

Classes

class  AssignOrbitals
 
class  ICoorOrbitalData
 
class  OrbitalType
 
class  OrbitalTypeMapper
 
class  OrbitalTypeSet
 

Typedefs

typedef utility::pointer::shared_ptr< OrbitalTypeOrbitalTypeOP
 
typedef utility::pointer::weak_ptr< OrbitalTypeSetOrbitalTypeSetAP
 
typedef utility::pointer::weak_ptr< OrbitalTypeSet const > OrbitalTypeSetCAP
 
typedef utility::pointer::shared_ptr< OrbitalTypeSetOrbitalTypeSetOP
 
typedef utility::pointer::shared_ptr< OrbitalTypeSet const > OrbitalTypeSetCOP
 

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

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

Typedef Documentation

◆ OrbitalTypeOP

typedef utility::pointer::shared_ptr< OrbitalType > core::chemical::orbitals::OrbitalTypeOP

◆ OrbitalTypeSetAP

typedef utility::pointer::weak_ptr< OrbitalTypeSet > core::chemical::orbitals::OrbitalTypeSetAP

◆ OrbitalTypeSetCAP

typedef utility::pointer::weak_ptr< OrbitalTypeSet const > core::chemical::orbitals::OrbitalTypeSetCAP

◆ OrbitalTypeSetCOP

typedef utility::pointer::shared_ptr< OrbitalTypeSet const > core::chemical::orbitals::OrbitalTypeSetCOP

◆ OrbitalTypeSetOP

typedef utility::pointer::shared_ptr< OrbitalTypeSet > core::chemical::orbitals::OrbitalTypeSetOP

Enumeration Type Documentation

◆ orbital_type_enum

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

◆ strip_whitespace()

std::string core::chemical::orbitals::strip_whitespace ( std::string const &  name)
inline

◆ TR() [1/2]

static basic::Tracer core::chemical::orbitals::TR ( "core.chemical.orbitals"  )
static

◆ TR() [2/2]

static basic::Tracer core::chemical::orbitals::TR ( "core::chemical::orbitals::AssignOrbitals"  )
static