Difference between revisions of "lpdbSurface(API)"

Latest revision as of 08:05, 7 October 2014

DataManip/pdbFile/src/lpdbSurface is API for pdbSurface.

constant

Use the value as the argument mode in lpdbSurfaceAsTemperatureFactor.

typedef enum lpdbSurfaceMode {
	lpdbSurfaceModeSimple=0
} lpdbSurfaceMode;

struct

typedef struct lpdbSurfaceInfo {
	double order;  /* Angstrom */
	int    refine; /* mesh size is equal to order/refine */ 
	int    size;   /* contour surface thickness is equal to order/refine*(2*size+1) */
	double mergin; /* Search Area */
	double weight; /* Weight Value */
	double thresHold; /* exp(-thresHold) */
	int    DensityMode;
} lpdbSurfaceInfo;

API

Calculate the temperature factor, and store to pdb->PDB->TemperatureFactor.

extern void lpdbSurfaceAsTemperatureFactor(pdbFile* pdb, lpdbSurfaceInfo* info, lpdbSurfaceMode mode);