Commit d7a0eb02 authored by lvs's avatar lvs
Browse files

improved printing for tor gradients

parent bc2a3ba8
...@@ -35,8 +35,8 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. ...@@ -35,8 +35,8 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
// since this determines which reference orientation should be used. // since this determines which reference orientation should be used.
//#define DEBUG_GRAD_TRANSLATION_GENES //#define DEBUG_GRAD_TRANSLATION_GENES
#define DEBUG_GRAD_ROTATION_GENES //#define DEBUG_GRAD_ROTATION_GENES
//#define DEBUG_GRAD_TORSION_GENES #define DEBUG_GRAD_TORSION_GENES
void map_priv_angle(float* angle) void map_priv_angle(float* angle)
...@@ -1221,17 +1221,20 @@ void gpu_calc_gradient( ...@@ -1221,17 +1221,20 @@ void gpu_calc_gradient(
//---------------------------------- //----------------------------------
// fastergrad // fastergrad
//---------------------------------- //----------------------------------
/* ///*
if (get_local_id(0) == 2) { if (get_local_id(0) == 2) {
for (uint rotbond_id = 0; for (uint rotbond_id = 0;
rotbond_id < dockpars_num_of_genes-6; rotbond_id < dockpars_num_of_genes-6;
rotbond_id ++) { rotbond_id ++) {
*/ //*/
/*
for (uint rotbond_id = get_local_id(0); for (uint rotbond_id = get_local_id(0);
rotbond_id < dockpars_num_of_genes-6; rotbond_id < dockpars_num_of_genes-6;
rotbond_id +=NUM_OF_THREADS_PER_BLOCK) { rotbond_id +=NUM_OF_THREADS_PER_BLOCK) {
*/
//---------------------------------- //----------------------------------
// Querying ids of atoms belonging to the rotatable bond in question // Querying ids of atoms belonging to the rotatable bond in question
...@@ -1244,12 +1247,8 @@ void gpu_calc_gradient( ...@@ -1244,12 +1247,8 @@ void gpu_calc_gradient(
atomRef_coords.z = calc_coords_z[atom1_id]; atomRef_coords.z = calc_coords_z[atom1_id];
#if defined (DEBUG_GRAD_TORSION_GENES) #if defined (DEBUG_GRAD_TORSION_GENES)
printf("%-15s %-10u\n", "rotbond_id: ", rotbond_id); printf("\n%s\n", "----------------------------------------------------------");
printf("%-15s %-10i\n", "atom1_id: ", atom1_id); printf("%-5s %3u \n\t %-5s %3i \n\t %-5s %3i\n", "gene: ", (rotbond_id+6), "atom1: ", atom1_id, "atom2: ", atom2_id);
printf("%-15s %-10.6f %-10.6f %-10.6f\n", "atom1_coords: ", calc_coords_x[atom1_id], calc_coords_y[atom1_id], calc_coords_z[atom1_id]);
printf("%-15s %-10i\n", "atom2_id: ", atom2_id);
printf("%-15s %-10.6f %-10.6f %-10.6f\n", "atom2_coords: ", calc_coords_x[atom2_id], calc_coords_y[atom2_id], calc_coords_z[atom2_id]);
printf("\n");
#endif #endif
float3 rotation_unitvec; float3 rotation_unitvec;
...@@ -1263,6 +1262,11 @@ void gpu_calc_gradient( ...@@ -1263,6 +1262,11 @@ void gpu_calc_gradient(
rotation_unitvec.z = calc_coords_z[atom2_id] - calc_coords_z[atom1_id]; rotation_unitvec.z = calc_coords_z[atom2_id] - calc_coords_z[atom1_id];
rotation_unitvec = fast_normalize(rotation_unitvec); rotation_unitvec = fast_normalize(rotation_unitvec);
#if defined (DEBUG_GRAD_TORSION_GENES)
printf("\n");
printf("%-15s \n\t %-10.6f %-10.6f %-10.6f\n", "unitvec: ", rotation_unitvec.x, rotation_unitvec.y, rotation_unitvec.z);
#endif
// Torque of torsions // Torque of torsions
float3 torque_tor; float3 torque_tor;
torque_tor.x = 0.0f; torque_tor.x = 0.0f;
...@@ -1300,14 +1304,16 @@ void gpu_calc_gradient( ...@@ -1300,14 +1304,16 @@ void gpu_calc_gradient(
torque_tor += cross(r, atom_force); torque_tor += cross(r, atom_force);
#if defined (DEBUG_GRAD_TORSION_GENES) #if defined (DEBUG_GRAD_TORSION_GENES)
printf("\n"); if (rotable_atom_cnt == 0) {
printf("%-15s %-10u\n", "rotable_atom_cnt: ", rotable_atom_cnt); printf("\n %-30s %3i\n", "contributor for gene : ", (rotbond_id+6));
printf("%-15s %-10u\n", "atom_id: ", lig_atom_id); }
printf("%-15s %-10.6f %-10.6f %-10.6f\n", "atom_coords: ", atom_coords.x, atom_coords.y, atom_coords.z); //printf("%-15s %-10u\n", "rotable_atom_cnt: ", rotable_atom_cnt);
printf("%-15s %-10.6f %-10.6f %-10.6f\n", "r: ", r.x, r.y, r.z); //printf("%-15s %-10u\n", "atom_id: ", lig_atom_id);
printf("%-15s %-10.6f %-10.6f %-10.6f\n", "unitvec: ", rotation_unitvec.x, rotation_unitvec.y, rotation_unitvec.z); printf("\t %-15s %-10.6f %-10.6f %-10.6f \t %-15s %-10.6f %-10.6f %-10.6f\n", "atom_coords: ", atom_coords.x, atom_coords.y, atom_coords.z, "atom_force: ", atom_force.x, atom_force.y, atom_force.z);
printf("%-15s %-10.6f %-10.6f %-10.6f\n", "atom_force: ", atom_force.x, atom_force.y, atom_force.z); //printf("%-15s %-10.6f %-10.6f %-10.6f\n", "r: ", r.x, r.y, r.z);
printf("%-15s %-10.6f %-10.6f %-10.6f\n", "torque_tor: ", torque_tor.x, torque_tor.y, torque_tor.z);
//printf("%-15s %-10.6f %-10.6f %-10.6f\n", "atom_force: ", atom_force.x, atom_force.y, atom_force.z);
//printf("%-15s %-10.6f %-10.6f %-10.6f\n", "torque_tor: ", torque_tor.x, torque_tor.y, torque_tor.z);
#endif #endif
} }
...@@ -1330,9 +1336,9 @@ void gpu_calc_gradient( ...@@ -1330,9 +1336,9 @@ void gpu_calc_gradient(
//---------------------------------- //----------------------------------
// fastergrad // fastergrad
//---------------------------------- //----------------------------------
/* ///*
} }
*/ //*/
//---------------------------------- //----------------------------------
barrier(CLK_LOCAL_MEM_FENCE); barrier(CLK_LOCAL_MEM_FENCE);
......
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