ErrorFunction.h Source File

00001 /* Copyright Metaphorics, LLC 2000-2002 */
00024 int UserProcessLigand (int nsiteatoms ,int nligandatoms ,void *S );
00025 
00033 void UserLigandCleanup (void *S );
00034 
00050 void * UserSetupSite (cx_Object cxoptions ,cx_Object cxsite );
00051 
00062 int UserSiteAtomType (cx_Object atom ,cx_Object cxsite, void *S );
00063 
00073 int UserSetupLigand (cx_Object cxmol ,void *S );
00074 
00085 int UserLigandAtomType (cx_Object atom ,cx_Object cxligand, void *S );
00086 
00100 REAL energy( void *D, void *S, int nv, REAL *xyzw, REAL *g, REAL weight,
00101              int rescore);
00102 
00109 void UserCleanup (void *S );
00110 
00111 #ifdef InDockIt
00112 /* Define the macros to call the plugin functions dynamically */
00113 #define UserProcessLigandF(DD,nsiteatoms,nligandatoms,S) (*(int (*)(int,int,void*))\
00114 (DD).userprocessligand)(nsiteatoms,nligandatoms,S)
00115 #define UserLigandCleanupF(DD,S) (*(void (*)(void*))(DD).usercleanupligand)\
00116 (S)
00117 #define UserSetupSiteF(DD,cxoptions,cxsite) (*(void* (*)(cx_Object, cx_Object))\
00118 (DD).usersetupsite)(cxoptions,cxsite)
00119 #define UserSiteAtomTypeF(DD,atom,cxsite,S) (*(int (*)(cx_Object,cx_Object,void*))\
00120 (DD).usersiteatomtype)(atom,cxsite,S)
00121 #define UserSetupLigandF(DD,cxmol,S) (*(int (*)(cx_Object,void*))\
00122 (DD).usersetupligand)(cxmol,S)
00123 #define UserLigandAtomTypeF(DD,atom,cxligand,S) (*(int (*)(cx_Object, cx_Object,\
00124 void *))(DD).userligandatomtype)(atom,cxligand,S)
00125 #define energyF(DD,D,S,nv,xyzw,g,weight,rescore)(*(REAL (*)(void *,void*,int,REAL*,REAL*,REAL,int))\
00126 (DD).energyp)(D,S,nv,xyzw,g,weight,rescore)
00127 #define UserCleanupF(DD,S) (*(void (*)(void *))(DD).usercleanup)(S)
00128 #endif