mol

package

v0.0.0-...-b74db82 Latest Latest Go to latest Published: Aug 23, 2016 License: MIT Imports: 6 Imported by: 2

Details

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Repository

github.com/fogleman/mol

Links

Open Source Insights

Documentation ¶

Index ¶

Variables
func Degrees(radians float64) float64
func Radians(degrees float64) float64
type Atom
type Bond
type Camera
- func MakeCamera(points []Vector) Camera
type Cylinder
type Molecule
- func ParseFile(path string) (Molecule, error)
- func ParseString(data string) Molecule
type Sphere
type Vector
- func RandomUnitVector() Vector

Constants ¶

This section is empty.

Variables ¶

View Source

var AtomicRadii = map[string]int{
	"H":  53,
	"He": 31,
	"Li": 167,
	"Be": 112,
	"B":  87,
	"C":  67,
	"N":  56,
	"O":  48,
	"F":  42,
	"Ne": 38,
	"Na": 190,
	"Mg": 145,
	"Al": 118,
	"Si": 111,
	"P":  98,
	"S":  88,
	"Cl": 79,
	"Ar": 71,
	"K":  243,
	"Ca": 194,
	"Sc": 184,
	"Ti": 176,
	"V":  171,
	"Cr": 166,
	"Mn": 161,
	"Fe": 156,
	"Co": 152,
	"Ni": 149,
	"Cu": 145,
	"Zn": 142,
	"Ga": 136,
	"Ge": 125,
	"As": 114,
	"Se": 103,
	"Br": 94,
	"Kr": 88,
	"Rb": 265,
	"Sr": 219,
	"Y":  212,
	"Zr": 206,
	"Nb": 198,
	"Mo": 190,
	"Tc": 183,
	"Ru": 178,
	"Rh": 173,
	"Pd": 169,
	"Ag": 165,
	"Cd": 161,
	"In": 156,
	"Sn": 145,
	"Sb": 133,
	"Te": 123,
	"I":  115,
	"Xe": 108,
	"Cs": 298,
	"Ba": 253,
	"Pr": 247,
	"Nd": 206,
	"Pm": 205,
	"Sm": 238,
	"Eu": 231,
	"Gd": 233,
	"Tb": 225,
	"Dy": 228,
	"Er": 226,
	"Tm": 222,
	"Yb": 222,
	"Lu": 217,
	"Hf": 208,
	"Ta": 200,
	"W":  193,
	"Re": 188,
	"Os": 185,
	"Ir": 180,
	"Pt": 177,
	"Au": 174,
	"Hg": 171,
	"Tl": 156,
	"Pb": 154,
	"Bi": 143,
	"Po": 135,
	"Rn": 120,
}

Functions ¶

func Degrees ¶

func Degrees(radians float64) float64

func Radians ¶

func Radians(degrees float64) float64

Types ¶

type Atom ¶

type Atom struct {
	X, Y, Z float64
	Symbol  string
}

type Bond ¶

type Bond struct {
	I, J int
	Type int
}

type Camera ¶

type Camera struct {
	Eye    Vector
	Center Vector
	Up     Vector
	Fovy   float64
}

func MakeCamera ¶

func MakeCamera(points []Vector) Camera

type Cylinder ¶

type Cylinder struct {
	A, B   Vector
	Radius float64
	Type   int
}

type Molecule ¶

type Molecule struct {
	Atoms []Atom
	Bonds []Bond
}

func ParseFile ¶

func ParseFile(path string) (Molecule, error)

func ParseString ¶

func ParseString(data string) Molecule

func (*Molecule) Camera ¶

func (m *Molecule) Camera() Camera

func (*Molecule) Paths ¶

func (m *Molecule) Paths(width, height float64) ln.Paths

func (*Molecule) Render ¶

func (m *Molecule) Render(path string, width, height float64)

func (*Molecule) Solids ¶

func (m *Molecule) Solids() ([]Sphere, []Cylinder)

type Sphere ¶

type Sphere struct {
	Center Vector
	Radius float64
	Symbol string
}

type Vector ¶

type Vector struct {
	X, Y, Z float64
}

func RandomUnitVector ¶

func RandomUnitVector() Vector

func (Vector) Add ¶

func (a Vector) Add(b Vector) Vector

func (Vector) Cross ¶

func (a Vector) Cross(b Vector) Vector

func (Vector) DivScalar ¶

func (a Vector) DivScalar(b float64) Vector

func (Vector) Dot ¶

func (a Vector) Dot(b Vector) float64

func (Vector) Length ¶

func (a Vector) Length() float64

func (Vector) MulScalar ¶

func (a Vector) MulScalar(b float64) Vector

func (Vector) Normalize ¶

func (a Vector) Normalize() Vector

func (Vector) Sub ¶

func (a Vector) Sub(b Vector) Vector

Source Files ¶

View all Source files

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