Commit bc510751 authored by Leonardo Solis's avatar Leonardo Solis

#31, corrected sizes of ligand arrays

MAX_NUM_OF_ATOMS increase (from 90 to 256) covers realistic scenarios but might impact on hw built
parent bbb8ee40
......@@ -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
......
......@@ -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*);
......
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