colour.h File Reference

#include <map>
#include <string>
#include <filesystem>
#include <sstream>
#include <fstream>
#include <glm/glm.hpp>
#include <element.h>

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Functions
glm::vec4	elementToColour (Element &e)
	Map an Element to a CPK colour.
glm::vec4	stringSymbolToColour (std::string &s)
	Map a string symbol to a CPK colour.
std::map< Element, glm::vec4 >	coloursFromFile (std::filesystem::path path)
	Read an Element colour map from a file.
std::map< uint64_t, glm::vec4 >	atomColoursFromFile (std::filesystem::path path)
	Read an atom index colour map from a file.

Variables
const std::map< Element, glm::vec4 >	CPK_COLOURS
	Corey–Pauling–Koltun colourings.

Function Documentation

atomColoursFromFile()

std::map< uint64_t, glm::vec4 > atomColoursFromFile

(

std::filesystem::path

path

)

Read an atom index colour map from a file.

Remarks

The file should be formatted with lines as the atom index and 4 floats.

Not all atoms need be specified.

These colours will override any others.

Parameters

path	the file path.

Returns

std::map<uint64_t, glm::vec4> the atom colourings.

coloursFromFile()

std::map< Element, glm::vec4 > coloursFromFile

(

std::filesystem::path

path

)

Read an Element colour map from a file.

Remarks

The file should be formatted with lines as the element name string and 4 floats.

Any unspecified colourings will default to CPK.

CPK colours are returned on errors.

Parameters

path	the file path.

Returns

std::map<Element, glm::vec4> the Element colourings.

elementToColour()

glm::vec4 elementToColour

(

Element &

e

)

Map an Element to a CPK colour.

Parameters

e	the Element type.

Returns

glm::vec4 the colour.

stringSymbolToColour()

glm::vec4 stringSymbolToColour

(

std::string &

s

)

Map a string symbol to a CPK colour.

Parameters

s	the element symbol.

Returns

glm::vec4 the colour.

Variable Documentation

CPK_COLOURS

const std::map<Element, glm::vec4> CPK_COLOURS

Corey–Pauling–Koltun colourings.