Commit 3cf60b47 authored by lvs's avatar lvs
Browse files

enable back SD for real test

parent 67c50f57
......@@ -21,7 +21,7 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
*/
#define DEBUG_ENERGY_KERNEL
//#define DEBUG_ENERGY_KERNEL
#include "calcenergy_basic.h"
......
......@@ -10,10 +10,10 @@
// If only PRINT_MINIMIZER_ENERGY_EVOLUTION is enabled,
// then a only a simplified SD evolution will be shown
//#define DEBUG_MINIMIZER
#define PRINT_MINIMIZER_ENERGY_EVOLUTION
// #define PRINT_MINIMIZER_ENERGY_EVOLUTION
// Enable this for debugging SD from a defined initial genotype
#define DEBUG_INITIAL_2BRT
//#define DEBUG_INITIAL_2BRT
__kernel void __attribute__ ((reqd_work_group_size(NUM_OF_THREADS_PER_BLOCK,1,1)))
gradient_minimizer(
......@@ -224,7 +224,7 @@ gradient_minimizer(
dockpars_coeff_elec,
dockpars_qasp,
dockpars_coeff_desolv,
genotype, /*WARNING: here "genotype" is used to calculate the energy of the manually specified genotype*/
genotype, /*WARNING: calculating the energy of the hardcoded genotype*/
&energy,
&run_id,
// Some OpenCL compilers don't allow declaring
......
......@@ -733,15 +733,17 @@ void gen_initpop_and_reflig(Dockpars* mypars,
ref_ori_angles[3*i+1] = 90.279;
ref_ori_angles[3*i+2] = 190.279;
#else
// These specific values for the rotation genes (in axis-angle space)
// Enable only for debugging.
// These specific values of rotational genes (in axis-angle space)
// correspond to a quaternion for NO rotation.
ref_ori_angles[3*i] = 0.0f;
ref_ori_angles[3*i+1] = 0.0f;
ref_ori_angles[3*i+2] = 0.0f;
//ref_ori_angles[3*i] = 0.0f;
//ref_ori_angles[3*i+1] = 0.0f;
//ref_ori_angles[3*i+2] = 0.0f;
//ref_ori_angles[3*i] = (float) (myrand()*360.0); //phi
//ref_ori_angles[3*i+1] = (float) (myrand()*180.0); //theta
//ref_ori_angles[3*i+2] = (float) (myrand()*360.0); //angle
// Enable for release.
ref_ori_angles[3*i] = (float) (myrand()*360.0); //phi
ref_ori_angles[3*i+1] = (float) (myrand()*180.0); //theta
ref_ori_angles[3*i+2] = (float) (myrand()*360.0); //angle
#endif
}
......
......@@ -450,10 +450,11 @@ filled with clock() */
// The number of entities that undergo any gradient-based minimization,
// by default, it is the same as the number of entities that undergo the Solis-Wets minimizer
//blocksPerGridForEachGradMinimizerEntity = dockpars.num_of_lsentities*mypars->num_of_runs;
blocksPerGridForEachGradMinimizerEntity = dockpars.num_of_lsentities*mypars->num_of_runs;
// For testing: only one entity per reach run, undergoes gradient minimization
blocksPerGridForEachGradMinimizerEntity = mypars->num_of_runs;
// Enable only for debugging.
// Only one entity per reach run, undergoes gradient minimization
//blocksPerGridForEachGradMinimizerEntity = mypars->num_of_runs;
}
printf("Local-search chosen method is: %s\n", (dockpars.lsearch_rate == 0.0f)? "GA" :
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment