6. Data Import/Export Plugins

6. Data Import/Export Plugins
	Chapter 5. Plugin Reference

Data Import/Export plugins handle the import and export of entity data from, and to, the various data formats.

6.1. nanorexMMP_ImportExport

This plugin handles nanoENGINEER-1's MMP file format.

6.2. nanoML_ImportExport

This plugin handles nanoTITAN's nanoML and CML file formats.

6.3. OpenBabelImportExport

This plugin handles the following file types by encapsulating the OpenBabel library.

Table 5.13. File Formats Handled by OpenBabelImportExport

Import	Export	Extension	Description
X	X	ALC	Alchemy
X		PREP	AMBER PREP
X	X	BS	Ball and Stick
X	X	CACCRT	Cacao Cartesian
	X	CACINT	Cacao Internal
X		CCC	CCC
	X	CACHE	CAChe MolStruct
	X	CT	ChemDraw Connection Table
X	X	CML	Chemical Markup Language
	X	CSSR	CSD CSSR
X	X	BOX	Dock 3.5 Box
	X	DMOL	DMol3 Coordinates
X	X	FEAT	Feature
	X	FH	Fenske-Hall Z-Matrix
X		GAMIN, INP	GAMESS Input
	X	GAMOUT, GAM	GAMESS Output
	X	GCART	Gaussian Cartesian
	X	GAU	Gaussian Input
X	X	MM1GP	Ghemical MM
X		QM1GP	Ghemical QM
	X	GR96A	GROMOS96 (A)
	X	GR96N	GROMOS96 (nm)
X	X	HIN	Hyperchem HIN
X		JOUT	Jaguar Output
	X	JIN	Jaguar Input
X	X	BIN	OpenEye Binary
X	X	MMD, MMOD, OUT, DAT	MacroModel
X		CAR	MSI Biosym/Insight II CAR
X	X	SDF, SD, MDL, MOL	MDL Isis SDF
X	X	MOPCRT	MOPAC Cartesian
X		MOPOUT	MOPAC Output
X		MPQC	MPQC
X	X	BGF	MSI BGF
	X	CSR	MSI Quanta CSR
X		NWO	NWChem Output
	X	NW	NWChem Input
X	X	PDB	PDB
X		QCOUT	QChem Output
	X	QCIN	QChem Input
	X	REPORT	Report
X	X	SMI	SMILES
	X	FIX	SMILES Fix
X	X	MOL2	Sybyl Mol2
	X	TXYZ	Tinker XYZ
	X	TXT	Titles
X	X	UNIXYZ	UniChem XYZ
	X	XED	XED
X	X	XYZ	XYZ

When specifying the OpenBabelImportExport importFormats in the NanoHive-1 configuration file, you need not list every supported import format. OpenBabel can determine the file type based on its extension, so you need only specify "OpenBabel" as follows:

  ...
  entityManager.importExport.1.plugin=OpenBabelImportExport
  entityManager.importExport.1.importFormats=OpenBabel
  entityManager.importExport.1.exportFormats=ALC,BS,CACCRT...
  ...

Then in the simulation specification, set the input.type to "OpenBabel".

  <input name="inFile" type="OpenBabel" file="nanotube.mm1gp" />

You need to ensure that the file's extension represents its type when employing this simplification.


5. Simulaton Results Plugins		7. Simulation Control Plugins

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