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NanoShaperInterface Class Reference

Manages communication with the NanoShaper surface generation program Can only use this class once! More...

#include <NanoShaperInterface.h>

List of all members.

Public Types
enum	{   BAD_RANGE = -2, NO_PORTS = -3, NO_CONNECTION = -4, NO_INITIALIZATION = -5,   NANOSHAPER_DIED = -6, COMPUTED = 1 }
	return 1 on success. More...
enum	{ NS_SURF_SES = 0, NS_SURF_SKIN = 1, NS_SURF_BLOBBY = 2, NS_SURF_POCKETS = 3 }
Public Methods
void	clear ()
	free memory in the ResizeArrays. More...
int	compute_from_file (int surftype, float gspacing, float probe_radius, float skin_parm, float blob_parm, int n, int *ids, float *xyzr, int *flgs)
	NanoShaperInterface (void)
Public Attributes
int	err
	was there an error? More...
ResizeArray< int >	atomids
	map vertices to atoms. More...
ResizeArray< NanoShaperFace >	faces
	surface facet list. More...
ResizeArray< NanoShaperCoord >	coords
	vertex list referenced by facets. More...
ResizeArray< NanoShaperCoord >	norms
	normal list referenced by facets. More...

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Detailed Description

Manages communication with the NanoShaper surface generation program Can only use this class once!

Definition at line 69 of file NanoShaperInterface.h.

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Member Enumeration Documentation

anonymous enum

return 1 on success. Enumeration values: BAD_RANGE  NO_PORTS  NO_CONNECTION  NO_INITIALIZATION  NANOSHAPER_DIED  COMPUTED  Definition at line 72 of file NanoShaperInterface.h.

anonymous enum

Enumeration values: NS_SURF_SES  NS_SURF_SKIN  NS_SURF_BLOBBY  NS_SURF_POCKETS  Definition at line 75 of file NanoShaperInterface.h.

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Constructor & Destructor Documentation

NanoShaperInterface::NanoShaperInterface (  void    )  [inline]

Definition at line 89 of file NanoShaperInterface.h. References err.

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Member Function Documentation

void NanoShaperInterface::clear (    )

free memory in the ResizeArrays. Definition at line 44 of file NanoShaperInterface.C. References atomids, ResizeArray< NanoShaperCoord >::clear, ResizeArray< NanoShaperFace >::clear, ResizeArray< int >::clear, coords, faces, and norms.

int NanoShaperInterface::compute_from_file (  int    surftype, float    gspacing, float    probe_radius, float    skin_parm, float    blob_parm, int    n, int *    ids, float *    xyzr, int *    flgs )

Definition at line 67 of file NanoShaperInterface.C. References NanoShaperFace::anaface, ResizeArray< int >::append, ResizeArray< NanoShaperCoord >::append, ResizeArray< NanoShaperFace >::append, atomids, NanoShaperFace::component, coords, faces, n, norms, NS_SURF_BLOBBY, NS_SURF_POCKETS, NS_SURF_SES, NS_SURF_SKIN, NULL, ResizeArray< int >::num, ResizeArray< NanoShaperCoord >::num, ResizeArray< NanoShaperFace >::num, NanoShaperFace::surface_type, NanoShaperFace::vertex, vmd_getuid, vmd_random, vmd_system, vmd_tempfile, and NanoShaperCoord::x.

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Member Data Documentation

ResizeArray<int> NanoShaperInterface::atomids

map vertices to atoms. Definition at line 90 of file NanoShaperInterface.h. Referenced by clear, and compute_from_file.

ResizeArray<NanoShaperCoord> NanoShaperInterface::coords

vertex list referenced by facets. Definition at line 92 of file NanoShaperInterface.h. Referenced by clear, and compute_from_file.

int NanoShaperInterface::err

was there an error? Definition at line 88 of file NanoShaperInterface.h. Referenced by NanoShaperInterface.

ResizeArray<NanoShaperFace> NanoShaperInterface::faces

surface facet list. Definition at line 91 of file NanoShaperInterface.h. Referenced by clear, and compute_from_file.

ResizeArray<NanoShaperCoord> NanoShaperInterface::norms

normal list referenced by facets. Definition at line 93 of file NanoShaperInterface.h. Referenced by clear, and compute_from_file.

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The documentation for this class was generated from the following files:

• NanoShaperInterface.h
• NanoShaperInterface.C

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