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

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

Definition at line 20 of file OrbitalTypeSet.fwd.hh.

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

Definition at line 23 of file OrbitalTypeSet.fwd.hh.

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

Definition at line 24 of file OrbitalTypeSet.fwd.hh.

Enumeration Type Documentation

enum core::chemical::orbitals::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

Definition at line 19 of file OrbitalTypeMapper.fwd.hh.

Function Documentation

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

inline

Definition at line 36 of file AssignOrbitals.cc.

Referenced by core::chemical::orbitals::AssignOrbitals::assign_orbitals(), core::chemical::orbitals::AssignOrbitals::calculate_orbital_icoor(), and core::chemical::orbitals::AssignOrbitals::set_orbital_type_and_bond().

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

static

Referenced by core::chemical::orbitals::OrbitalTypeSet::read_file().