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#include <iostream>
#include <math.h>
#include "AngleInfo.h"
AngleInfo::AngleInfo() {
construct_theta_2_table();
setup_angle_torsion_table(10,5);
from_batched_angle_torsions();
}
void
AngleInfo::assign_angle_torsion(double angle_bin_in,
double torsion_bin_in,
double n_count) {
//
// int theta_bin = int (round (( double (angle_bin_in) - angle_min)/step_ta_a));
int theta_bin = int (floor ((angle_bin_in - 0)/step_ta_a + 0.5));
int torsion_bin = int (floor ((torsion_bin_in - -180)/step_ta_t + 0.5 ));
// cout << "debug: assigning " << theta_bin << " " << torsion_bin
// << " counts " << n_count << std::endl;
angle_torsion_table(theta_bin,torsion_bin) = float (n_count);
// std::cout << " and "
// << angle_torsion_table(theta_bin,torsion_bin) << endl;
// cout << "done" << endl;
}
void
AngleInfo::from_batched_angle_torsions() {
from_batched_angle_torsions_bits_185();
from_batched_angle_torsions_bits_190();
from_batched_angle_torsions_bits_195();
from_batched_angle_torsions_bits_200();
from_batched_angle_torsions_bits_205();
from_batched_angle_torsions_bits_210();
from_batched_angle_torsions_bits_215();
from_batched_angle_torsions_bits_220();
from_batched_angle_torsions_bits_225();
from_batched_angle_torsions_bits_230();
from_batched_angle_torsions_bits_235();
from_batched_angle_torsions_bits_240();
from_batched_angle_torsions_bits_245();
from_batched_angle_torsions_bits_250();
from_batched_angle_torsions_bits_255();
from_batched_angle_torsions_bits_260();
from_batched_angle_torsions_bits_265();
from_batched_angle_torsions_bits_270();
from_batched_angle_torsions_bits_275();
from_batched_angle_torsions_bits_280();
from_batched_angle_torsions_bits_285();
from_batched_angle_torsions_bits_290();
from_batched_angle_torsions_bits_295();
from_batched_angle_torsions_bits_300();
from_batched_angle_torsions_bits_305();
from_batched_angle_torsions_bits_310();
from_batched_angle_torsions_bits_315();
from_batched_angle_torsions_bits_320();
from_batched_angle_torsions_bits_325();
from_batched_angle_torsions_bits_330();
from_batched_angle_torsions_bits_335();
from_batched_angle_torsions_bits_340();
from_batched_angle_torsions_bits_345();
from_batched_angle_torsions_bits_350();
from_batched_angle_torsions_bits_355();
from_batched_angle_torsions_bits_360();
from_batched_angle_torsions_bits_365();
from_batched_angle_torsions_bits_370();
from_batched_angle_torsions_bits_375();
from_batched_angle_torsions_bits_380();
from_batched_angle_torsions_bits_385();
from_batched_angle_torsions_bits_390();
from_batched_angle_torsions_bits_395();
from_batched_angle_torsions_bits_400();
from_batched_angle_torsions_bits_405();
from_batched_angle_torsions_bits_410();
from_batched_angle_torsions_bits_415();
from_batched_angle_torsions_bits_420();
from_batched_angle_torsions_bits_425();
from_batched_angle_torsions_bits_430();
from_batched_angle_torsions_bits_435();
from_batched_angle_torsions_bits_440();
from_batched_angle_torsions_bits_445();
from_batched_angle_torsions_bits_450();
from_batched_angle_torsions_bits_455();
from_batched_angle_torsions_bits_460();
from_batched_angle_torsions_bits_465();
from_batched_angle_torsions_bits_470();
from_batched_angle_torsions_bits_475();
from_batched_angle_torsions_bits_480();
from_batched_angle_torsions_bits_485();
from_batched_angle_torsions_bits_490();
from_batched_angle_torsions_bits_495();
from_batched_angle_torsions_bits_500();
from_batched_angle_torsions_bits_505();
from_batched_angle_torsions_bits_510();
from_batched_angle_torsions_bits_515();
from_batched_angle_torsions_bits_520();
from_batched_angle_torsions_bits_525();
from_batched_angle_torsions_bits_530();
from_batched_angle_torsions_bits_535();
from_batched_angle_torsions_bits_540();
}
void
AngleInfo::setup_angle_torsion_table(float step_torsion_in,
float step_angle_in) {
step_ta_a = step_angle_in;
step_ta_t = step_torsion_in;
// angle_min = angle_min_in;
// angle_max = angle_max_in;
// torsion_min = torsion_min_in;
// torsion_max = torsion_max_in;
int angle_resize_size = nint((180 - 0)/step_ta_a);
int torsion_resize_size = nint((180 - -180)/step_ta_t);
// std::cout << "angle resize size: " << resize_size << endl;
// std::cout << "torsion resize size: " << torsion_resize_size << endl;
// std::cout << "angle_resize_size: " << angle_resize_size << std::endl;
// std::cout << "torsion_resize_size " << torsion_resize_size << std::endl;
if ( ! (angle_resize_size == torsion_resize_size) ) {
std::cout << "ERROR angle_resize_size and torsion_resize_size "
<< "must be equal" << std::endl;
} else {
angle_torsion_table.resize(torsion_resize_size);
angle_torsion_table_size_ = torsion_resize_size;
}
}
void
AngleInfo::print_angle_torsion_table() const {
// FIXME
for (float angle = 0; angle <= 180; angle += 2) {
for (float torsion = -180; torsion <= 180; torsion += 4) {
std::cout << angle << " " << torsion << " "
<< prob_angle_torsion(angle, torsion) << std::endl;
}
}
}
float
AngleInfo::check_sum() const {
float sum = 0.0;
for (float angle = 0; angle <= 180; angle += step_ta_t) {
for (float torsion = -180; torsion < 180; torsion += step_ta_t) {
sum += prob_angle_torsion(angle, torsion);
}
}
std::cout << "# angle_torsion_table sum is: " << sum << std::endl;
return sum;
}
void
AngleInfo::normalize_angle_torsion() {
float sum = 0.0;
for (float angle = 0; angle <= 180; angle += step_ta_t) {
for (float torsion = -180; torsion < 180; torsion += step_ta_t) {
sum += prob_angle_torsion(angle, torsion);
}
}
for (float angle = 0; angle <= 180; angle += step_ta_t) {
for (float torsion = -180; torsion < 180; torsion += step_ta_t) {
assign_angle_torsion(angle,torsion,
prob_angle_torsion(angle,torsion)/sum);
}
}
}
// Return the probability of the nearest bin
// so that 89.5 will have the same return values as 90.0
//
float
AngleInfo::prob_angle_torsion_by_bin(float angle, float torsion) const {
//
// int theta_bin = nint ((angle - angle_min)/step_ta_a);
int theta_bin = nint ((angle)/step_ta_a);
int torsion_bin = nint ((torsion - -180)/step_ta_t);
std::cout << "debug: theta_bin: " << theta_bin << " torsion_bin: "
<< torsion_bin << std::endl;
return angle_torsion_table.interp(theta_bin,torsion_bin);
}
// As above, except we interpolate from the angles, not just the
// flat bin, 5 degrees wide.
// float
// AngleInfo::interp_prob_angle_torsion(float angle, float torsion) const {
// }
float
AngleInfo::prob_angle_torsion(float angle, float torsion) const {
float angle_index = angle/step_ta_a;
float torsion_index = (torsion +180)/step_ta_t;
// cout << "evaluating: angle bin: " << angle_index
// << ", torsion bin: " << torsion_index << endl;
int a = int (floor(angle_index));
int t = int (floor(torsion_index));
// cout << "DEBUG: int angle bin " << a
// << " and int torsion bin " << t << " has value "
// << angle_torsion_table(a,t) << endl;
// cout << "DEBUG: 46, 62 " << angle_torsion_table(46,62) << endl;
return angle_torsion_table.interp(angle_index, torsion_index);
}
void
AngleInfo::theta_2_table_assign_step(float step) {
theta_2_step = step;
int nbins = int (floor(180/theta_2_step)) + 1;
// cout << "DEBUG: theta_2_table nbins: " << nbins << endl;
theta_2_array = new float[nbins];
theta_2_array[nbins -1] = 0; // put the end point at zero.
// (it may not be otherwise assigned).
}
void
AngleInfo::assign_theta_2(float angle, float n_count) {
int i_bin = nint(angle/theta_2_step);
// cout << "DEBUG: assigning bin "<< i_bin << " with "
// << n_count << " counts" << endl;
theta_2_array[i_bin] = n_count;
}
// look up theta_2 and return n_count for the apropriate bin.
// Except that we are doing interpolation too.
//
float
AngleInfo::theta_2_score(float theta_2_in) const {
float f = (floor (theta_2_in/theta_2_step));
int bin = int (f);
float w1 = theta_2_in/theta_2_step - f;
float w2 = 1.0 - w1;
// cout << theta_2_in << " corresponds to bin: " << bin << endl;
// cout << " combining: " << theta_2_array[bin] << " and "
// << theta_2_array[bin+1] << " with " << w1 << " and " << w2 << endl;
return w2*theta_2_array[bin] + w1*theta_2_array[bin+1];
}
void
a_init() {
AngleInfo ai;
}
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