BALL: molecularSurfaceGrid.h Source File

00001 // -*- Mode: C++; tab-width: 2; -*-
00002 // vi: set ts=2:
00003 //
00004 // $Id: molecularSurfaceGrid.h,v 1.15 2005/12/23 17:01:59 amoll Exp $
00005 //
00006 
00007 #ifndef BALL_SOLVATION_MOLECULARSURFACEGRID_H
00008 #define BALL_SOLVATION_MOLECULARSURFACEGRID_H
00009 
00010 #ifndef BALL_COMMON_H
00011 # include <BALL/common.h>
00012 #endif
00013 
00014 #ifndef BALL_MATHS_VECTOR3_H
00015 # include <BALL/MATHS/vector3.h>
00016 #endif
00017 
00018 #ifndef BALL_KERNEL_SYSTEM_H
00019 # include <BALL/KERNEL/system.h>
00020 #endif
00021 
00022 #ifndef BALL_DATATYPE_REGULARDATA3D_H
00023 # include <BALL/DATATYPE/regularData3D.h>
00024 #endif
00025 
00026 namespace BALL 
00027 {
00028 
00029   // Define the entry values for an SES or SAS grid
00030   BALL_EXPORT extern const char CCONN__INSIDE;
00031   BALL_EXPORT extern const char CCONN__OUTSIDE;
00032   BALL_EXPORT extern const char CCONN__INSIDE_PROBE;
00033 
00037   BALL_EXPORT TRegularData3D<char>* calculateSESGrid
00038     (const Vector3& lower, const Vector3& upper, 
00039      float spacing, const System& system, float probe_radius);
00040 
00044   BALL_EXPORT TRegularData3D<char>* calculateSASGrid
00045     (const Vector3& lower, const Vector3& upper, 
00046      float spacing, const System& system, float probe_radius);
00047 
00048    
00049 } // namespace BALL
00050 
00051 #endif // BALL_SOLVATION_MOLECULARSURFACEGRID_H