#31, corrected sizes of ligand arrays

MAX_NUM_OF_ATOMS increase (from 90 to 256) covers realistic scenarios but might impact on hw built

ofdock_taskpar_xl/defines.h

@@ -20,7 +20,7 @@
 //#define QASP_DS 0.00679f
 
 #define ATYPE_NUM 		22
-#define MAX_NUM_OF_ATOMS 	90
+#define MAX_NUM_OF_ATOMS 	256
 #define MAX_NUM_OF_ATYPES 	14
 #define MAX_INTRAE_CONTRIBUTORS 8128
 #define MAX_NUM_OF_ROTATIONS 	4096

ofdock_taskpar_xl/host/inc/processligand.h

@@ -59,13 +59,13 @@ typedef struct
 	int 	num_of_atoms;
 	int 	num_of_atypes;
 	int 	num_of_rotbonds;
-	char 	atom_types [14][3];	//in the case of arrays, the first index is called row index,
-	double 	atom_idxyzq [256][5];	//the second is called column index
-	int 	rotbonds [32][2];
-	char 	atom_rotbonds [256][32];
-	int 	atom_rigid_structures [256];
-	char 	bonds [256][256];
-	char 	intraE_contributors [256][256];
+	char 	atom_types  [MAX_NUM_OF_ATYPES][3];	//in the case of arrays, the first index is called row index,
+	double 	atom_idxyzq [MAX_NUM_OF_ATOMS][5];	//the second is called column index
+	int 	rotbonds    [MAX_NUM_OF_ROTBONDS][2];
+	char 	atom_rotbonds         [MAX_NUM_OF_ATOMS][MAX_NUM_OF_ROTBONDS];
+	int 	atom_rigid_structures [MAX_NUM_OF_ATOMS];
+	char 	bonds                 [MAX_NUM_OF_ATOMS][MAX_NUM_OF_ATOMS];
+	char 	intraE_contributors   [MAX_NUM_OF_ATOMS][MAX_NUM_OF_ATOMS];
 
 	// Sizes are hardcoded, ATYPE_NUM=22 float elements as in
 	// https://git.esa.informatik.tu-darmstadt.de/docking/ocladock/blob/master/host/src/processligand.cpp#L456
@@ -75,17 +75,17 @@ typedef struct
 	unsigned int  atom1_types_reqm [ATYPE_NUM];
 	unsigned int  atom2_types_reqm [ATYPE_NUM];
 
-	double 	VWpars_A [14][14];
-	double	VWpars_B [14][14];
-	double 	VWpars_C [14][14];
-	double 	VWpars_D [14][14];
-	double 	volume [14];
-	double 	solpar [14];
+	double 	VWpars_A [MAX_NUM_OF_ATYPES][MAX_NUM_OF_ATYPES];
+	double	VWpars_B [MAX_NUM_OF_ATYPES][MAX_NUM_OF_ATYPES];
+	double 	VWpars_C [MAX_NUM_OF_ATYPES][MAX_NUM_OF_ATYPES];
+	double 	VWpars_D [MAX_NUM_OF_ATYPES][MAX_NUM_OF_ATYPES];
+	double 	volume   [MAX_NUM_OF_ATYPES];
+	double 	solpar   [MAX_NUM_OF_ATYPES];
 	int 	num_of_rotations_required;
 	int 	num_of_intraE_contributors;
 	int 	num_of_rotcyc;
-	double 	rotbonds_moving_vectors [32][3];
-	double 	rotbonds_unit_vectors [32][3];
+	double 	rotbonds_moving_vectors [MAX_NUM_OF_ROTBONDS][3];
+	double 	rotbonds_unit_vectors   [MAX_NUM_OF_ROTBONDS][3];
 } Liganddata;
 
 int init_liganddata(const char*, Liganddata*, Gridinfo*);