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MSMSInterface Class Reference

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

#include <MSMSInterface.h>

List of all members.

Public Types

enum  {
  BAD_RANGE = -2, NO_PORTS = -3, NO_CONNECTION = -4, NO_INITIALIZATION = -5,
  MSMS_DIED = -6, COMPUTED = 1
}
 return 1 on success. More...


Public Methods

 MSMSInterface (void)
int compute_from_socket (float probe_radius, float density, int n, int *ids, float *xyzr, int *flgs, int component=0)
void clear ()
 free memory in the ResizeArray's. More...

int compute_from_file (float probe_radius, float density, int n, int *ids, float *xyzr, int *flgs, int component=0)

Public Attributes

int err
 was there an error? More...

ResizeArray< int > atomids
 mapping of vertices to msms/vmd atoms. More...

ResizeArray< MSMSFace > faces
 solvent excluded surface facet list. More...

ResizeArray< MSMSCoord > coords
 vertex list referenced by facet list. More...

ResizeArray< MSMSCoord > norms
 normal list referenced by facet list. More...

Detailed Description

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

Definition at line 72 of file MSMSInterface.h.

Member Enumeration Documentation

anonymous enum
 

return 1 on success.

Enumeration values:
BAD_RANGE 
NO_PORTS 
NO_CONNECTION 
NO_INITIALIZATION 
MSMS_DIED 
COMPUTED 

Definition at line 120 of file MSMSInterface.h.

Constructor & Destructor Documentation

MSMSInterface::MSMSInterface (  void    )  [inline]
 

Definition at line 113 of file MSMSInterface.h.

References err.

Member Function Documentation

void MSMSInterface::clear (    ) 
 

free memory in the ResizeArray's.

Definition at line 424 of file MSMSInterface.C.

References atomids, ResizeArray< MSMSCoord >::clear, ResizeArray< MSMSFace >::clear, ResizeArray< int >::clear, coords, faces, and norms.

Referenced by DrawMolItem::change_rep.

int MSMSInterface::compute_from_file (  float    probe_radius,
float    density,
int    n,
int *    ids,
float *    xyzr,
int *    flgs,
int    component = 0
) 
 

Definition at line 446 of file MSMSInterface.C.

References MSMSFace::anaface, ResizeArray< int >::append, ResizeArray< MSMSCoord >::append, ResizeArray< MSMSFace >::append, atomids, MSMSFace::component, coords, faces, n, norms, ResizeArray< int >::num, MSMSFace::surface_type, MSMSFace::vertex, vmd_getuid, vmd_random, vmd_system, vmd_tempfile, and MSMSCoord::x.

int MSMSInterface::compute_from_socket (  float    probe_radius,
float    density,
int    n,
int *    ids,
float *    xyzr,
int *    flgs,
int    component = 0
) 
 

Definition at line 115 of file MSMSInterface.C.

References atomids, BAD_RANGE, COMPUTED, err, n, NO_CONNECTION, NO_PORTS, NULL, ResizeArray< int >::num, and vmd_msleep.

Member Data Documentation

ResizeArray<int> MSMSInterface::atomids
 

mapping of vertices to msms/vmd atoms.

Definition at line 114 of file MSMSInterface.h.

Referenced by clear, compute_from_file, and compute_from_socket.

ResizeArray<MSMSCoord> MSMSInterface::coords
 

vertex list referenced by facet list.

Definition at line 116 of file MSMSInterface.h.

Referenced by clear, and compute_from_file.

int MSMSInterface::err
 

was there an error?

Definition at line 112 of file MSMSInterface.h.

Referenced by compute_from_socket, and MSMSInterface.

ResizeArray<MSMSFace> MSMSInterface::faces
 

solvent excluded surface facet list.

Definition at line 115 of file MSMSInterface.h.

Referenced by clear, and compute_from_file.

ResizeArray<MSMSCoord> MSMSInterface::norms
 

normal list referenced by facet list.

Definition at line 117 of file MSMSInterface.h.

Referenced by clear, and compute_from_file.

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