output

Documentation

Overview

Package output contains reaction and visualization data related functionality

Copyright 2015 Markus Dittrich Licensed under BSD license, see LICENSE file for details

Index

• func WriteCB(molMap mol.MolMap, outPath, fileName string, iter int64) error

Functions

func WriteCB

func WriteCB(molMap mol.MolMap, outPath, fileName string, iter int64) error

WriteCB writes the current molecule position to a CellBlender compatible input format NOTE: This function does a lot of type casting mostly due to the way CellBlender format was designed. E.g., while positions are internally stored as 64bit doubles, CellBlender format writes them as 32bit floats. Eventually, the CellBlender format should probably be overhauled or completele redesigned.