lpdb2mrcInfo(API)

DataManip/pdbFile/src/lpdb2mrcInfo is API to convert from PDB file to mrcImage. It is used by pdb2mrc2d,pdb2mrc.

struct

Density Mode

typedef enum lpdb2mrcDensityMode {
	lpdb2mrcDensityModeSameGaussian=0,
	lpdb2mrcDensityModeWentzelAtomModel=1
} lpdb2mrcDensityMode;

typedef struct lpdb2mrcInfo {
	pdbFileParaTypeReal sx;
	pdbFileParaTypeReal sy;
	pdbFileParaTypeReal sz;
	pdbFileParaTypeReal dx;
	pdbFileParaTypeReal dy;
	pdbFileParaTypeReal dz;
	pdbFileParaTypeInteger nx;
	pdbFileParaTypeInteger ny;
	pdbFileParaTypeInteger nz;
	pdbFileParaTypeReal Weight;
	pdbFileParaTypeReal Sigma;

	pdbFileParaTypeInteger flagNegativeStain;
	pdbFileParaTypeReal    stainThickness;

	lpdb2mrcDensityMode DensityMode;
} lpdb2mrcInfo;

typedef lpdb2mrcInfo lpdb2mrc2dInfo;
typedef lpdb2mrcInfo lpdb2mrc3dInfo;

API

Concert

Convert: PDB -> 2D

extern void lpdb2mrc2d(mrcImage* mrc, pdbFile* pdb,  lpdb2mrc2dInfo* info, char axis, long mode);

Convert: PDB -> 3D

extern void lpdb2mrc3d(mrcImage* mrc, pdbFile* pdb,  lpdb2mrc2dInfo* info, long mode);
extern void lpdb2mrc3dUsage(FILE* fpt);