molecularSurfaceGrid.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: molecularSurfaceGrid.h,v 1.15 2005/12/23 17:01:59 amoll Exp $
//

#ifndef BALL_SOLVATION_MOLECULARSURFACEGRID_H
#define BALL_SOLVATION_MOLECULARSURFACEGRID_H

#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif

#ifndef BALL_MATHS_VECTOR3_H
# include <BALL/MATHS/vector3.h>
#endif

#ifndef BALL_KERNEL_SYSTEM_H
# include <BALL/KERNEL/system.h>
#endif

#ifndef BALL_DATATYPE_REGULARDATA3D_H
# include <BALL/DATATYPE/regularData3D.h>
#endif

namespace BALL 
{

  // Define the entry values for an SES or SAS grid
  BALL_EXPORT extern const char CCONN__INSIDE;
  BALL_EXPORT extern const char CCONN__OUTSIDE;
  BALL_EXPORT extern const char CCONN__INSIDE_PROBE;

  BALL_EXPORT TRegularData3D<char>* calculateSESGrid
    (const Vector3& lower, const Vector3& upper, 
     float spacing, const System& system, float probe_radius);

  BALL_EXPORT TRegularData3D<char>* calculateSASGrid
    (const Vector3& lower, const Vector3& upper, 
     float spacing, const System& system, float probe_radius);

   
} // namespace BALL

#endif // BALL_SOLVATION_MOLECULARSURFACEGRID_H