Commit 6c601854 authored by Leonardo Solis's avatar Leonardo Solis
Browse files

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_pop<size_populations/sizeof(float);cnt_pop++)
printf("total_num_pop: %u, cpu_final_populations[%u]: %f\n",(unsigned int)(size_populations/sizeof(float)),cnt_pop,cpu_final_populations[cnt_pop]);
#endif
for (int cnt_pop=0;cnt_pop<size_energies/sizeof(float);cnt_pop++)
printf("total_num_energies: %u, cpu_energies[%u]: %f\n", (unsigned int)(size_energies/sizeof(float)),cnt_pop,cpu_energies[cnt_pop]);
#endif
// ===============================================================================
......@@ -734,9 +734,20 @@ filled with clock() */
{
arrange_result(cpu_final_populations+run_cnt*mypars->pop_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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