Commit 6c601854 by Leonardo Solis

### cleaned up

parent 6d8cf12e
 ... ... @@ -196,9 +196,9 @@ odock: check-env-all stringify \$(SRC) # Example PDB := 3ce3 NRUN := 5 POPSIZE := 10 PDB := 1stp NRUN := 1 POPSIZE := 50 TESTNAME:= test test: odock ... ...
 ... ... @@ -789,7 +789,7 @@ void gen_initpop_and_reflig(Dockpars* mypars, ref_ori_angles[3*i] = ((float) rand()/ (float) RAND_MAX); // u1 ref_ori_angles[3*i+1] = ((float) rand()/ (float) RAND_MAX)*360; // u2 ref_ori_angles[3*i+2] = ((float) rand()/ (float) RAND_MAX)*360; // u3 printf("u1, u2, u3: %f %f %f \n", ref_ori_angles[3*i], ref_ori_angles[3*i+1], ref_ori_angles[3*i+2]); //printf("u1, u2, u3: %10f %10f %10f \n", ref_ori_angles[3*i], ref_ori_angles[3*i+1], ref_ori_angles[3*i+2]); #endif } ... ...
 ... ... @@ -315,10 +315,10 @@ void rotate_shoemake(double point [], u2 = shoemake[1]; u3 = shoemake[2]; quatrot_left.q = sqrt(1-u1) * sinf(u2); quatrot_left.x = sqrt(1-u1) * cosf(u2); quatrot_left.y = sqrt(u1) * sinf(u3); quatrot_left.z = sqrt(u1) * cosf(u3); quatrot_left.q = sqrt(1-u1) * sin(u2); quatrot_left.x = sqrt(1-u1) * cos(u2); quatrot_left.y = sqrt(u1) * sin(u3); quatrot_left.z = sqrt(u1) * cos(u3); //inverse of rotation quaternion quatrot_right.q = quatrot_left.q; ... ...
 ... ... @@ -722,10 +722,10 @@ filled with clock() */ #if defined (DOCK_DEBUG) for (int cnt_pop=0;cnt_poppop_size*GENOTYPE_LENGTH_IN_GLOBMEM, cpu_energies+run_cnt*mypars->pop_size, mypars->pop_size); make_resfiles(cpu_final_populations+run_cnt*mypars->pop_size*GENOTYPE_LENGTH_IN_GLOBMEM, cpu_energies+run_cnt*mypars->pop_size, &myligand_reference, myligand_init, mypars, cpu_evals_of_runs[run_cnt], generation_cnt, mygrid, cpu_floatgrids, cpu_ref_ori_angles+3*run_cnt, argc, argv, /*1*/0, run_cnt, &(cpu_result_ligands [run_cnt])); make_resfiles(cpu_final_populations+run_cnt*mypars->pop_size*GENOTYPE_LENGTH_IN_GLOBMEM, cpu_energies+run_cnt*mypars->pop_size, &myligand_reference, myligand_init, mypars, cpu_evals_of_runs[run_cnt], generation_cnt, mygrid, cpu_floatgrids, cpu_ref_ori_angles+3*run_cnt, argc, argv, /*1*/0, run_cnt, &(cpu_result_ligands [run_cnt])); } ... ...
 ... ... @@ -1249,7 +1249,7 @@ void change_conform_f(Liganddata* myligand, { double genrot_movvec [3] = {0, 0, 0}; double shoemake [3] = {0, 0 , 0}; double shoemake [3] = {0, 0, 0}; // Replaced by shoemake [3] /* ... ... @@ -1280,12 +1280,12 @@ void change_conform_f(Liganddata* myligand, genotype [i] = genotype_f [i]; shoemake [0] = (genotype [3]); shoemake [1] = (genotype [4])/180*PI; shoemake [2] = (genotype [5])/180*PI; shoemake [1] = (genotype [4])*(PI/180); shoemake [2] = (genotype [5])*(PI/180); refori_shoemake [0] = (cpu_ref_ori_angles [0]); refori_shoemake [1] = (cpu_ref_ori_angles [1])/180*PI; refori_shoemake [2] = (cpu_ref_ori_angles [2])/180*PI; refori_shoemake [1] = (cpu_ref_ori_angles [1])*(PI/180); refori_shoemake [2] = (cpu_ref_ori_angles [2])*(PI/180); // +++++++++++++++++++++++++++++++++++++++ // OCLADock ... ...
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