nuri::constants Namespace Reference

Enumerations
enum	Hybridization : int {   kUnbound = 0 , kTerminal = 1 , kSP = 2 , kSP2 = 3 ,   kSP3 = 4 , kSP3D = 5 , kSP3D2 = 6 , kOtherHyb = 7 }
	The hybridization state of an atom object. More...
enum	BondOrder : int {   kOtherBond = 0 , kSingleBond = 1 , kDoubleBond = 2 , kTripleBond = 3 ,   kQuadrupleBond = 4 , kAromaticBond = 5 }
	The bond order of a bond object. More...

Functions
std::ostream &	operator<< (std::ostream &os, Hybridization hyb)
std::ostream &	operator<< (std::ostream &os, BondOrder bo)

Variables
constexpr double	kPi
constexpr double	kTwoPi
constexpr double	kCos15
constexpr double	kCos30
constexpr double	kCos36
constexpr double	kCos45
constexpr double	kCos54
constexpr double	kCos60 = 0.5
constexpr double	kCos75
constexpr double	kCos100
constexpr double	kCos102
constexpr double	kCos112
constexpr double	kCos115
constexpr double	kCos125
constexpr double	kCos155
constexpr double	kCos175
constexpr double	kTan10_2
constexpr double	kTan15_2
constexpr double	kTan116_2
constexpr double	kTan155_2
constexpr double	kBondOrderToDouble [] = { 0.0, 1.0, 2.0, 3.0, 4.0, 1.5 }

Enumeration Type Documentation

BondOrder

enum nuri::constants::BondOrder : int

The bond order of a bond object.

Enumerator
kOtherBond
kSingleBond
kDoubleBond
kTripleBond
kQuadrupleBond
kAromaticBond

Hybridization

enum nuri::constants::Hybridization : int

The hybridization state of an atom object.

Enumerator
kUnbound
kTerminal
kSP
kSP2
kSP3
kSP3D
kSP3D2
kOtherHyb

Function Documentation

operator<<() [1/2]

std::ostream & nuri::constants::operator<< ( std::ostream & os, BondOrder bo )

inline

operator<<() [2/2]

std::ostream & nuri::constants::operator<< ( std::ostream & os, Hybridization hyb )

inline

Variable Documentation

kBondOrderToDouble

double nuri::constants::kBondOrderToDouble[] = { 0.0, 1.0, 2.0, 3.0, 4.0, 1.5 }

constexpr

kCos100

double nuri::constants::kCos100

constexpr

Initial value:

                     =
-0.173648177666930348851716626769314796000375677184069387236241378

kCos102

double nuri::constants::kCos102

constexpr

Initial value:

                     =
-0.207911690817759337101742284405125166216584760627723836407181973

kCos112

double nuri::constants::kCos112

constexpr

Initial value:

                     =
-0.374606593415912035414963774501195131000158922253676174103440371

kCos115

double nuri::constants::kCos115

constexpr

Initial value:

                     =
-0.422618261740699436186978489647730181563129301194864623444415159

kCos125

double nuri::constants::kCos125

constexpr

Initial value:

                     =
-0.573576436351046096108031912826157864620433371450986351081027118

kCos15

double nuri::constants::kCos15

constexpr

Initial value:

                    =
0.9659258262890682867497431997288973676339048390084045504023430763

kCos155

double nuri::constants::kCos155

constexpr

Initial value:

                     =
-0.906307787036649963242552656754316983267712625175864680871298408

kCos175

double nuri::constants::kCos175

constexpr

Initial value:

                     =
-0.996194698091745532295010402473888046183562672645850974525442277

kCos30

double nuri::constants::kCos30

constexpr

Initial value:

                    =
0.8660254037844386467637231707529361834714026269051903140279034897

kCos36

double nuri::constants::kCos36

constexpr

Initial value:

                    =
0.8090169943749474241022934171828190588601545899028814310677243114

kCos45

double nuri::constants::kCos45

constexpr

Initial value:

                    =
0.7071067811865475244008443621048490392848359376884740365883398690

kCos54

double nuri::constants::kCos54

constexpr

Initial value:

                    =
0.5877852522924731291687059546390727685976524376431459910722724808

kCos60

double nuri::constants::kCos60 = 0.5

constexpr

kCos75

double nuri::constants::kCos75

constexpr

Initial value:

                    =
0.2588190451025207623488988376240483283490689013199305138140032073

kPi

double nuri::constants::kPi

constexpr

Initial value:

                 =
3.1415926535897932384626433832795028841971693993751058209749445923078164

kTan10_2

double nuri::constants::kTan10_2

constexpr

Initial value:

                      =
0.0874886635259240052220186694349614581194542763681082291452366622

kTan116_2

double nuri::constants::kTan116_2

constexpr

Initial value:

                       =
1.6003345290410503553267330811833575255040718469227591484115002297

kTan155_2

double nuri::constants::kTan155_2

constexpr

Initial value:

                       =
4.5107085036620571342899391172547519686713241944553043587162345185

kTan15_2

double nuri::constants::kTan15_2

constexpr

Initial value:

                      =
0.1316524975873958534715264574097171035928141022232375735535653257

kTwoPi

double nuri::constants::kTwoPi

constexpr

Initial value:

                    =
6.2831853071795864769252867665590057683943387987502116419498891846156328