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#ifndef JAC_JACGRID_H
#define JAC_JACGRID_H
#include <stdlib.h>
#include <string.h>
#include <limits.h>
#include <string>
#include <vector>
#include "atom.h"
#include "grid.h"
#include "surface.h"
#include "plane.h"
unsigned int JACGetGridDimension();
void JACSetGridDimension(unsigned int);
float JACGetProbeRadius();
void JACSetProbeRadius(float r);
////////////////////////////////////////////////////
// surfacing and volumes
////////////////////////////////////////////////////
namespace JACSurfaceTypes
{
const unsigned int SURF_ACCESSIBLE = 0;
const unsigned int SURF_MOLECULAR = 1;
const unsigned int SURF_VDW = 2;
const unsigned int SURF_CONTOUR = 3;
const unsigned int SURF_TYPES_MAX = 3;
}
bool JACMakeAccessibleSurface(surfaceT &surf, const JACAtomsBase &atoms);
bool JACMakeMolecularSurface(surfaceT &surf, const JACAtomsBase &atoms);
bool JACMakeSurface(surfaceT &surf, unsigned int itype,
const gridT &grd, float threshold);
void JACSetGridParams(gridT &grid, unsigned int itype,
bool uniform, const JACAtomsBase &atoms);
void JACSurfaceNormalize(surfaceT &surface);
float JACCalculateVolume(unsigned int itype, const JACAtomsBase &atoms);
float JACCalculateAccessibleVolume(const JACAtomsBase &atoms);
float JACCalculateMolecularVolume(const JACAtomsBase &atoms);
float JACCalculateVdWVolume(const JACAtomsBase &atoms);
float JACSurfaceArea(const surfaceT &surface,
unsigned int *selection = 0,
unsigned int sel_mask = 1);
float JACSurfaceVolume(const surfaceT &surface,
unsigned int *selection = 0,
unsigned int sel_mask = 1);
void JACSurfaceSwapFace(surfaceT &surface,
unsigned int *select = 0,
unsigned int sel_mask = 1);
void JACInvertTriangles(surfaceT &surface,
unsigned int *select = 0,
unsigned int sel_mask = 1);
void JACOverlapGrid(gridT &grid,
const JACAtomsBase &atoms1,
const JACAtomsBase &atoms2);
void JACDifferenceGrid(gridT &grid,
const JACAtomsBase &atoms1,
const JACAtomsBase &atoms2);
void JACOverlapSurface(surfaceT &surface,
const JACAtomsBase &atoms1,
const JACAtomsBase &atoms2);
void JACDifferenceSurface(surfaceT &surface,
const JACAtomsBase &atoms1,
const JACAtomsBase &atoms2);
void JACSmoothSurface(surfaceT &surface,
unsigned int begin = 0,
unsigned int end = UINT_MAX);
class VertexSender
{
public:
virtual ~VertexSender()
{
}
virtual void BeginLine()
{
}
virtual void EndLine()
{
}
virtual void SendVertex(const float *v) = 0;
};
float JACSurfaceArea(const JACAtomsBase &atoms,
const JACAtomsBase &context,
float *surface_area,
float &fractional,
VertexSender *vs = 0,
unsigned int pres = 1);
#endif // ifndef JAC_JACGRID_H
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