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ErrorFunction.h File Reference

User API for scoring function plug in. More...

Go to the source code of this file.

Functions
int	UserProcessLigand (int nsiteatoms,int nligandatoms,void *S)
	Process ligand after it is read in. More...
void	UserLigandCleanup (void *S)
	Do any necessary cleanup after ligand is finished. More...
void *	UserSetupSite (cx_Object cxoptions,cx_Object cxsite)
	Set up site description. More...
int	UserSiteAtomType (cx_Object atom,cx_Object cxsite, void *S)
	Process each site atom. More...
int	UserSetupLigand (cx_Object cxmol,void *S)
	Prepare for ligand input. More...
int	UserLigandAtomType (cx_Object atom,cx_Object cxligand, void *S)
	Process each ligand atom. More...
REAL	energy (void *D, void *S, int nv, REAL *xyzw, REAL *g, REAL weight, int rescore)
	User defined scoring function. More...
void	UserCleanup (void *S)
	Clean up all internal scoring function structures and release memory. More...

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Detailed Description

User API for scoring function plug in.

The set of functions which need to be implemented by any user defined scoring function. An opaque structure is used to pass around any information needed internally by the scoring function.

Author:

Scott Dixon

Date:

2001-02-23

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Function Documentation

REAL energy (  void *    D, void *    S, int    nv, REAL *    xyzw, REAL *    g, REAL    weight, int    rescore )

User defined scoring function. This function is called to evaluate the user defined score for a given ligand conformation. Parameters: D  Public interface to Dock molecular information. See dockpublic.h S  Pointer to scoring function stucture nv  Number of degrees of freedom xyzw  Coordinates g  Gradients (returned) weight  Factor by which to weight this function rescore  True if this call is for rescoring, else False Returns: Calculated score

void UserCleanup (  void *    S )

Clean up all internal scoring function structures and release memory. This function is called once as DockIt is exiting to clean up memory allocated in S. Parameters: S  Pointer to internal scoring function structure

int UserLigandAtomType (  cx_Object    atom, cx_Object    cxligand, void *    S )

Process each ligand atom. This routine is called once per ligand atom. It can be used to process each atom (i.e. to assign atom types) and to store any required atomic information in the S struct. Parameters: atom  CEX object for atom cxligand  CEX object for ligand S  Pointer to internal scoring function structure Returns: 1 on error (atom cannot be processed and should be ignored) or 0 on success

void UserLigandCleanup (  void *    S )

Do any necessary cleanup after ligand is finished. This function is called once per ligand after all docking is completed for that ligand. It can be used to release structures and clean up on a ligand by ligand basis. Parameters: S  Pointer to internal scoring structure

int UserProcessLigand (  int    nsiteatoms, int    nligandatoms, void *    S )

Process ligand after it is read in. This function is called once per ligand after the ligand structure is read in. It should process the ligand in any way needed to set up the appropriate structures and parameters for the scoring function. Parameters: nsiteatoms  Number of site atoms within the site cutoff nligandatoms  Number of ligand atoms. S  Pointer to internal scoring structure Returns: 0 if success, 1 if error.

int UserSetupLigand (  cx_Object    cxmol, void *    S )

Prepare for ligand input. This function is called once per ligand before the molecule object is interpreted. It can by used to set up any necessary strucutures or check for parameters, etc. Parameters: cxmol  CEX molecule object S  Pointer to internal scoring function structure Returns: 0 if success, 1 if fatal error, 2 if skip this ligand.

void* UserSetupSite (  cx_Object    cxoptions, cx_Object    cxsite )

Set up site description. This function is called once before any site atoms are read in. It can be used to set up an internal structure for use in the scoring function. A pointer to this structure is returned from this function and is passed to the other functions in this API as an opaque object pointer (void *) by DockIt. This structure can be used to store any site and ligand information which is needed for the scoring function. It is released by UserCleanup as DockIt terminates. Options specific for the scoring function can be picked up from the cxoptions object. Parameters: cxoptions  CEX object with options for program cxsite  CEX molecule object for site Returns: pointer (as void *) to structure used internally by scoring functions

int UserSiteAtomType (  cx_Object    atom, cx_Object    cxsite, void *    S )

Process each site atom. This routine is called once per site atom. It can be used to process each atom (i.e. to assign atom types) and to store any required atomic information in the S struct. Parameters: atom  CEX object for atom cxsite  CEX object for site S  Pointer to internal scoring function structure Returns: 1 on error (atom cannot be processed and should be ignored) or 0 on success

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