1 #include <gromacs/trajectoryanalysis.h>
9 double F (double aix, double aiy, double aiz, double bix_plus_x, double biy_plus_y, double biz_plus_z, double A, double B, double C) {
10 return sqrt( pow(aix + biy_plus_y * (cos(A) * sin(C) - cos(C) * sin(A) * sin(B)) - biz_plus_z * (sin(A) * sin(C) + cos(A) * cos(C) * sin(B)) - cos(B) * cos(C) * bix_plus_x, 2) +
11 pow(aiy - biy_plus_y * (cos(A) * cos(C) + sin(A) * sin(B) * sin(C)) + biz_plus_z * (cos(C) * sin(A) - cos(A) * sin(B) * sin(C)) - cos(B) * sin(C) * bix_plus_x, 2) +
12 pow(aiz + sin(B) * bix_plus_x - cos(A) * cos(B) * biz_plus_z - cos(B) * sin(A) * biy_plus_y, 2) );
15 void searchF0xyzabc (double &F, double &Fx, double &Fy, double &Fz, double &Fa, double &Fb, double &Fc, double aix, double aiy, double aiz, double bix_plus_x, double biy_plus_y, double biz_plus_z, double A, double B, double C) {
16 double t01, t02, t03, t04, t05, t06, t07;
17 t01 = pow(aix + biy_plus_y * (cos(A) * sin(C) - cos(C) * sin(A) * sin(B)) - biz_plus_z * (sin(A) * sin(C) + cos(A) * cos(C) * sin(B)) - cos(B) * cos(C) * bix_plus_x, 2);
18 t02 = pow(aiy - biy_plus_y * (cos(A) * cos(C) + sin(A) * sin(B) * sin(C)) + biz_plus_z * (cos(C) * sin(A) - cos(A) * sin(B) * sin(C)) - cos(B) * sin(C) * bix_plus_x, 2);
19 t03 = pow(aiz + sin(B) * bix_plus_x - cos(A) * cos(B) * biz_plus_z - cos(B) * sin(A) * biy_plus_y, 2);
20 t04 = sqrt(t01 + t02 + t03);
21 t05 = (aix + biy_plus_y * (cos(A) * sin(C) - cos(C) * sin(A) * sin(B)) - biz_plus_z * (sin(A) * sin(C) + cos(A) * cos(C) * sin(B)) - cos(B) * cos(C) * bix_plus_x);
22 t06 = (aiz + sin(B) * bix_plus_x - cos(A) * cos(B) * biz_plus_z - cos(B) * sin(A) * biy_plus_y);
23 t07 = (aiy - biy_plus_y * (cos(A) * cos(C) + sin(A) * sin(B) * sin(C)) + biz_plus_z * (cos(C) * sin(A) - cos(A) * sin(B) * sin(C)) - cos(B) * sin(C) * bix_plus_x);
25 //#pragma omp parallel sections
30 Fx += -(2 * cos(B) * cos(C) * t05 - 2 * sin(B) * t06 + 2 * cos(B) * sin(C) * t07) / (2 * t04);
32 Fy += -(2 * (cos(A) * cos(C) + sin(A) * sin(B) * sin(C)) * t07 - 2 * (cos(A) * sin(C) - cos(C) * sin(A) * sin(B)) * t05 + 2 * cos(B) * sin(A) * t06) / (2 * t04);
34 Fz += -(2 * (sin(A) * sin(C) + cos(A) * cos(C) * sin(B)) * t05 - 2 * (cos(C) * sin(A) - cos(A) * sin(B) * sin(C)) * t07 + 2 * cos(A) * cos(B) * t06) / (2 * t04);
36 Fa += -(2 * (cos(A) * cos(B) * biy_plus_y - cos(B) * sin(A) * biz_plus_z) * t06 -
37 2 * (biy_plus_y * (cos(C) * sin(A) - cos(A) * sin(B) * sin(C)) + biz_plus_z * (cos(A) * cos(C) + sin(A) * sin(B) * sin(C))) * t07 +
38 2 * (biy_plus_y * (sin(A) * sin(C) + cos(A) * cos(C) * sin(B)) + biz_plus_z * (cos(A) * sin(C) - cos(C) * sin(A) * sin(B))) * t05) / (2 * t04);
40 Fb += -(2 * (cos(A) * cos(B) * sin(C) * biz_plus_z - sin(B) * sin(C) * bix_plus_x + cos(B) * sin(A) * sin(C) * biy_plus_y) * t07 +
41 2 * (cos(A) * cos(B) * cos(C) * biz_plus_z - cos(C) * sin(B) * bix_plus_x + cos(B) * cos(C) * sin(A) * biy_plus_y) * t05 -
42 2 * (cos(B) * bix_plus_x + sin(A) * sin(B) * biy_plus_y + cos(A) * sin(B) * biz_plus_z) * t06) / (2 * t04);
44 Fc += (2 * (biy_plus_y * (cos(A) * cos(C) + sin(A) * sin(B) * sin(C)) - biz_plus_z * (cos(C) * sin(A) - cos(A) * sin(B) * sin(C)) + cos(B) * sin(C) * bix_plus_x) * t05 -
45 2 * (biz_plus_z * (sin(A) * sin(C) + cos(A) * cos(C) * sin(B)) - biy_plus_y * (cos(A) * sin(C) - cos(C) * sin(A) * sin(B)) + cos(B) * cos(C) * bix_plus_x) * t07) / (2 * t04);
49 void searchL (double &fLd, double &fLdd, double aix, double aiy, double aiz, double bix, double biy, double biz, double x, double y, double z, double A, double B, double C, double L, double fx, double fy, double fz, double fa, double fb, double fc) {
50 double AmLfa, BmLfb, CmLfc, BIXpXmLfx, BIYpYmLfy, BIZpZmLfz, t1, t2, t3, t4, t5, t6, t7, t8, t9, t10, t11, t12, t13, t14, t15, t16, t17, t18, t19, t20;
54 BIXpXmLfx = bix + x - L * fx;
55 BIYpYmLfy = biy + y - L * fy;
56 BIZpZmLfz = biz + z - L * fz;
57 t1 = (cos(AmLfa) * cos(CmLfc) + sin(AmLfa) * sin(BmLfb) * sin(CmLfc));
58 t2 = (cos(CmLfc) * sin(AmLfa) - cos(AmLfa) * sin(BmLfb) * sin(CmLfc));
59 t3 = (cos(AmLfa) * sin(CmLfc) - cos(CmLfc) * sin(AmLfa) * sin(BmLfb));
60 t4 = (sin(AmLfa) * sin(CmLfc) + cos(AmLfa) * cos(CmLfc) * sin(BmLfb));
61 t5 = pow(aiz + sin(BmLfb) * BIXpXmLfx - cos(AmLfa) * cos(BmLfb) * BIZpZmLfz - cos(BmLfb) * sin(AmLfa) * BIYpYmLfy, 2);
62 t6 = pow(aix + t3 * BIYpYmLfy - t4 * BIZpZmLfz - cos(BmLfb) * cos(CmLfc) * BIXpXmLfx, 2);
63 t7 = pow(aiy - t1 * BIYpYmLfy + t2 * BIZpZmLfz - cos(BmLfb) * sin(CmLfc) * BIXpXmLfx, 2);
65 t8 = fc * sin(AmLfa) * sin(CmLfc);
66 t9 = fa * cos(AmLfa) * cos(CmLfc);
67 t10 = fb * cos(AmLfa) * cos(BmLfb) * sin(CmLfc);
68 t11 = fc * cos(AmLfa) * cos(CmLfc) * sin(BmLfb);
69 t12 = fa * sin(AmLfa) * sin(BmLfb) * sin(CmLfc);
71 t13 = fa * cos(AmLfa) * sin(BmLfb) * sin(CmLfc);
72 t14 = fc * cos(AmLfa) * sin(CmLfc);
73 t15 = fa * cos(CmLfc) * sin(AmLfa);
74 t16 = fb * cos(BmLfb) * sin(AmLfa) * sin(CmLfc);
75 t17 = fc * cos(CmLfc) * sin(AmLfa) * sin(BmLfb);
77 t18 = fx * cos(BmLfb) * sin(CmLfc);
78 t19 = fc * cos(BmLfb) * cos(CmLfc);
79 t20 = fb * sin(BmLfb) * sin(CmLfc);
81 fLd += (2 * (aiy - t1 * BIYpYmLfy + t2 * BIZpZmLfz - cos(BmLfb) * sin(CmLfc) * BIXpXmLfx) *
82 ( BIZpZmLfz * (t8 - t9 + t10 + t11 - t12) + fy * t1 - fz * t2 + BIYpYmLfy * (t13 - t14 - t15 + t16 + t17) + t18 + t19 * BIXpXmLfx - t20 * BIXpXmLfx) -
83 2 * (aiz + sin(BmLfb) * BIXpXmLfx - cos(AmLfa) * cos(BmLfb) * BIZpZmLfz - cos(BmLfb) * sin(AmLfa) * BIYpYmLfy) *
84 (fx * sin(BmLfb) - fy * cos(BmLfb) * sin(AmLfa) + fb * cos(BmLfb) * BIXpXmLfx - fz * cos(AmLfa) * cos(BmLfb) -
85 fa * cos(AmLfa) * cos(BmLfb) * BIYpYmLfy + fa * cos(BmLfb) * sin(AmLfa) * BIZpZmLfz + fb * cos(AmLfa) * sin(BmLfb) * BIZpZmLfz + fb * sin(AmLfa) * sin(BmLfb) * BIYpYmLfy) +
86 2 * (aix + t3 * BIYpYmLfy - t4 * BIZpZmLfz - cos(BmLfb) * cos(CmLfc) * BIXpXmLfx) *
87 (BIZpZmLfz * (fa * cos(AmLfa) * sin(CmLfc) + fc * cos(CmLfc) * sin(AmLfa) + fb * cos(AmLfa) * cos(BmLfb) * cos(CmLfc) - t15 * sin(BmLfb) - fc * cos(AmLfa) * sin(BmLfb) * sin(CmLfc)) +
88 BIYpYmLfy * (fa * sin(AmLfa) * sin(CmLfc) - fc * cos(AmLfa) * cos(CmLfc) + t9 * sin(BmLfb) +
89 fb * cos(BmLfb) * cos(CmLfc) * sin(AmLfa) - fc * sin(AmLfa) * sin(BmLfb) * sin(CmLfc)) - fy * t3 +
90 fz * t4 + fx * cos(BmLfb) * cos(CmLfc) - fb * cos(CmLfc) * sin(BmLfb) * BIXpXmLfx - fc * cos(BmLfb) * sin(CmLfc) * BIXpXmLfx)) /
91 (2 * sqrt( t5 + t6 + pow(aiy - t1 * BIYpYmLfy + t2 * BIZpZmLfz - cos(BmLfb) * sin(CmLfc) * BIXpXmLfx, 2)));
94 fLdd += ( (2 * aiz + 2 * sin(BmLfb) * BIXpXmLfx - 2 * cos(AmLfa) * cos(BmLfb) * BIZpZmLfz - 2 * cos(BmLfb) * sin(AmLfa) * BIYpYmLfy) *
95 (2 * fb * fx * cos(BmLfb) - pow(fb, 2) * sin(BmLfb) * BIXpXmLfx - 2 * fa * fy * cos(AmLfa) * cos(BmLfb) + 2 * fa * fz * cos(BmLfb) * sin(AmLfa) + 2 * fb * fz * cos(AmLfa) * sin(BmLfb) +
96 2 * fb * fy * sin(AmLfa) * sin(BmLfb) + pow(fa, 2) * cos(AmLfa) * cos(BmLfb) * BIZpZmLfz + pow(fb, 2) * cos(AmLfa) * cos(BmLfb) * BIZpZmLfz +
97 pow(fa, 2) * cos(BmLfb) * sin(AmLfa) * BIYpYmLfy + pow(fb, 2) * cos(BmLfb) * sin(AmLfa) * BIYpYmLfy + 2 * fa * fb * cos(AmLfa) * sin(BmLfb) * BIYpYmLfy -
98 2 * fa * fb * sin(AmLfa) * sin(BmLfb) * BIZpZmLfz) +
99 (BIZpZmLfz * (fa * cos(AmLfa) * sin(CmLfc) + fc * cos(CmLfc) * sin(AmLfa) +
100 fb * cos(AmLfa) * cos(BmLfb) * cos(CmLfc) - t15 * sin(BmLfb) - fc * cos(AmLfa) * sin(BmLfb) * sin(CmLfc)) +
101 BIYpYmLfy * (fa * sin(AmLfa) * sin(CmLfc) - fc * cos(AmLfa) * cos(CmLfc) + t9 * sin(BmLfb) +
102 fb * cos(BmLfb) * cos(CmLfc) * sin(AmLfa) - fc * sin(AmLfa) * sin(BmLfb) * sin(CmLfc)) - fy * (cos(AmLfa) * sin(CmLfc) -
103 cos(CmLfc) * sin(AmLfa) * sin(BmLfb)) + fz * t4 + fx * cos(BmLfb) * cos(CmLfc) -
104 fb * cos(CmLfc) * sin(BmLfb) * BIXpXmLfx - fc * cos(BmLfb) * sin(CmLfc) * BIXpXmLfx) *
105 (2 * BIZpZmLfz * (fa * cos(AmLfa) * sin(CmLfc) +
106 fc * cos(CmLfc) * sin(AmLfa) + fb * cos(AmLfa) * cos(BmLfb) * cos(CmLfc) - t15 * sin(BmLfb) -
107 fc * cos(AmLfa) * sin(BmLfb) * sin(CmLfc)) + 2 * BIYpYmLfy * (fa * sin(AmLfa) * sin(CmLfc) - fc * cos(AmLfa) * cos(CmLfc) +
108 t9 * sin(BmLfb) + fb * cos(BmLfb) * cos(CmLfc) * sin(AmLfa) - fc * sin(AmLfa) * sin(BmLfb) * sin(CmLfc)) -
109 2 * fy * t3 + 2 * fz * t4 +
110 2 * fx * cos(BmLfb) * cos(CmLfc) - 2 * fb * cos(CmLfc) * sin(BmLfb) * BIXpXmLfx - 2 * fc * cos(BmLfb) * sin(CmLfc) * BIXpXmLfx) +
111 (2 * aix + 2 * t3 * BIYpYmLfy - 2 * (sin(AmLfa) * sin(CmLfc) +
112 cos(AmLfa) * cos(CmLfc) * sin(BmLfb)) * BIZpZmLfz - 2 * cos(BmLfb) * cos(CmLfc) * BIXpXmLfx) *
113 (BIZpZmLfz * (pow(fa, 2) * sin(AmLfa) * sin(CmLfc) +
114 pow(fc, 2) * sin(AmLfa) * sin(CmLfc) - 2 * fa * fc * cos(AmLfa) * cos(CmLfc) + pow(fa, 2) * cos(AmLfa) * cos(CmLfc) * sin(BmLfb) +
115 pow(fb, 2) * cos(AmLfa) * cos(CmLfc) * sin(BmLfb) + pow(fc, 2) * cos(AmLfa) * cos(CmLfc) * sin(BmLfb) + 2 * fa * fb * cos(BmLfb) * cos(CmLfc) * sin(AmLfa) +
116 2 * fb * fc * cos(AmLfa) * cos(BmLfb) * sin(CmLfc) - 2 * fa * fc * sin(AmLfa) * sin(BmLfb) * sin(CmLfc)) + BIYpYmLfy * (pow(fa, 2) * cos(CmLfc) * sin(AmLfa) * sin(BmLfb) -
117 pow(fc, 2) * cos(AmLfa) * sin(CmLfc) - 2 * fa * fc * cos(CmLfc) * sin(AmLfa) - pow(fa, 2) * cos(AmLfa) * sin(CmLfc) + pow(fb, 2) * cos(CmLfc) * sin(AmLfa) * sin(BmLfb) +
118 pow(fc, 2) * cos(CmLfc) * sin(AmLfa) * sin(BmLfb) - 2 * fa * fb * cos(AmLfa) * cos(BmLfb) * cos(CmLfc) + 2 * fa * fc * cos(AmLfa) * sin(BmLfb) * sin(CmLfc) +
119 2 * fb * fc * cos(BmLfb) * sin(AmLfa) * sin(CmLfc)) - 2 * fz * (fa * cos(AmLfa) * sin(CmLfc) + fc * cos(CmLfc) * sin(AmLfa) +
120 fb * cos(AmLfa) * cos(BmLfb) * cos(CmLfc) - t15 * sin(BmLfb) - fc * cos(AmLfa) * sin(BmLfb) * sin(CmLfc)) -
121 2 * fy * (fa * sin(AmLfa) * sin(CmLfc) - fc * cos(AmLfa) * cos(CmLfc) + t9 * sin(BmLfb) + fb * cos(BmLfb) * cos(CmLfc) * sin(AmLfa) -
122 fc * sin(AmLfa) * sin(BmLfb) * sin(CmLfc)) + 2 * fb * fx * cos(CmLfc) * sin(BmLfb) + 2 * fc * t18 + pow(fb, 2) * cos(BmLfb) * cos(CmLfc) * BIXpXmLfx +
123 pow(fc, 2) * cos(BmLfb) * cos(CmLfc) * BIXpXmLfx - 2 * fb * fc * sin(BmLfb) * sin(CmLfc) * BIXpXmLfx) +
124 (BIZpZmLfz * (t8 - t9 + t10 + t11 - t12) + fy * t1 - fz * t2 + BIYpYmLfy * (t13 - t14 - t15 + t16 + t17) + t18 + t19 * BIXpXmLfx - t20 * BIXpXmLfx) *
125 (2 * BIZpZmLfz * (t8 - t9 + t10 + t11 - t12) + 2 * fy * t1 - 2 * fz * t2 + 2 * BIYpYmLfy * (t13 - t14 - t15 + t16 + t17) + 2 * t18 + 2 * t19 * BIXpXmLfx - 2 * t20 * BIXpXmLfx) +
126 (fx * sin(BmLfb) - fy * cos(BmLfb) * sin(AmLfa) + fb * cos(BmLfb) * BIXpXmLfx - fz * cos(AmLfa) * cos(BmLfb) - fa * cos(AmLfa) * cos(BmLfb) * BIYpYmLfy +
127 fa * cos(BmLfb) * sin(AmLfa) * BIZpZmLfz + fb * cos(AmLfa) * sin(BmLfb) * BIZpZmLfz + fb * sin(AmLfa) * sin(BmLfb) * BIYpYmLfy) *
128 (2 * fx * sin(BmLfb) - 2 * fy * cos(BmLfb) * sin(AmLfa) + 2 * fb * cos(BmLfb) * BIXpXmLfx - 2 * fz * cos(AmLfa) * cos(BmLfb) - 2 * fa * cos(AmLfa) * cos(BmLfb) * BIYpYmLfy +
129 2 * fa * cos(BmLfb) * sin(AmLfa) * BIZpZmLfz + 2 * fb * cos(AmLfa) * sin(BmLfb) * BIZpZmLfz + 2 * fb * sin(AmLfa) * sin(BmLfb) * BIYpYmLfy) +
130 (2 * aiy - 2 * t1 * BIYpYmLfy + 2 * (cos(CmLfc) * sin(AmLfa) - cos(AmLfa) * sin(BmLfb) * sin(CmLfc)) * BIZpZmLfz - 2 * cos(BmLfb) * sin(CmLfc) * BIXpXmLfx) *
131 (BIZpZmLfz * (pow(fa, 2) * cos(AmLfa) * sin(BmLfb) * sin(CmLfc) -
132 pow(fc, 2) * cos(CmLfc) * sin(AmLfa) - 2 * fa * t14 - pow(fa, 2) * cos(CmLfc) * sin(AmLfa) + pow(fb, 2) * cos(AmLfa) * sin(BmLfb) * sin(CmLfc) +
133 pow(fc, 2) * cos(AmLfa) * sin(BmLfb) * sin(CmLfc) - 2 * fb * fc * cos(AmLfa) * cos(BmLfb) * cos(CmLfc) + 2 * fa * t16 +
134 2 * fa * t17) + BIYpYmLfy * (pow(fa, 2) * cos(AmLfa) * cos(CmLfc) + pow(fc, 2) * cos(AmLfa) * cos(CmLfc) - 2 * fa * t8 +
135 pow(fa, 2) * sin(AmLfa) * sin(BmLfb) * sin(CmLfc) + pow(fb, 2) * sin(AmLfa) * sin(BmLfb) * sin(CmLfc) + pow(fc, 2) * sin(AmLfa) * sin(BmLfb) * sin(CmLfc) -
136 2 * fa * t10 - 2 * fa * t11 - 2 * fb * t19 * sin(AmLfa)) - 2 * fz * (t8 - t9 + t10 + t11 - t12) - 2 * fy * (t13 - t14 - t15 + t16 + t17) -
137 2 * fc * fx * cos(BmLfb) * cos(CmLfc) + 2 * fb * fx * sin(BmLfb) * sin(CmLfc) +
138 pow(fb, 2) * cos(BmLfb) * sin(CmLfc) * BIXpXmLfx + pow(fc, 2) * cos(BmLfb) * sin(CmLfc) * BIXpXmLfx + 2 * fb * fc * cos(CmLfc) * sin(BmLfb) * BIXpXmLfx)) /
139 (2 * sqrt( t5 + t6 + t7)) -
140 ( (2 * (aiy - t1 * BIYpYmLfy + t2 * BIZpZmLfz - cos(BmLfb) * sin(CmLfc) * BIXpXmLfx) *
141 (BIZpZmLfz * (t8 - t9 + t10 + t11 - t12) + fy * t1 - fz * t2 + BIYpYmLfy * (t13 - t14 - t15 + t16 + t17) + t18 + t19 * BIXpXmLfx - t20 * BIXpXmLfx) -
142 2 * (aiz + sin(BmLfb) * BIXpXmLfx - cos(AmLfa) * cos(BmLfb) * BIZpZmLfz - cos(BmLfb) * sin(AmLfa) * BIYpYmLfy) *
143 (fx * sin(BmLfb) - fy * cos(BmLfb) * sin(AmLfa) + fb * cos(BmLfb) * BIXpXmLfx - fz * cos(AmLfa) * cos(BmLfb) - fa * cos(AmLfa) * cos(BmLfb) * BIYpYmLfy +
144 fa * cos(BmLfb) * sin(AmLfa) * BIZpZmLfz + fb * cos(AmLfa) * sin(BmLfb) * BIZpZmLfz + fb * sin(AmLfa) * sin(BmLfb) * BIYpYmLfy) +
145 2 * (aix + t3 * BIYpYmLfy - t4 * BIZpZmLfz - cos(BmLfb) * cos(CmLfc) * BIXpXmLfx) *
146 (BIZpZmLfz * (fa * cos(AmLfa) * sin(CmLfc) + fc * cos(CmLfc) * sin(AmLfa) + fb * cos(AmLfa) * cos(BmLfb) * cos(CmLfc) - t15 * sin(BmLfb) - fc * cos(AmLfa) * sin(BmLfb) * sin(CmLfc)) +
147 BIYpYmLfy * (fa * sin(AmLfa) * sin(CmLfc) - fc * cos(AmLfa) * cos(CmLfc) + t9 * sin(BmLfb) + fb * cos(BmLfb) * cos(CmLfc) * sin(AmLfa) - fc * sin(AmLfa) * sin(BmLfb) * sin(CmLfc)) -
148 fy * t3 + fz * t4 + fx * cos(BmLfb) * cos(CmLfc) - fb * cos(CmLfc) * sin(BmLfb) * BIXpXmLfx - fc * cos(BmLfb) * sin(CmLfc) * BIXpXmLfx)) *
149 ( (2 * aix + 2 * t3 * BIYpYmLfy - 2 * t4 * BIZpZmLfz - 2 * cos(BmLfb) * cos(CmLfc) * BIXpXmLfx) *
150 (BIZpZmLfz * (fa * cos(AmLfa) * sin(CmLfc) + fc * cos(CmLfc) * sin(AmLfa) + fb * cos(AmLfa) * cos(BmLfb) * cos(CmLfc) - t15 * sin(BmLfb) - fc * cos(AmLfa) * sin(BmLfb) * sin(CmLfc)) +
151 BIYpYmLfy * (fa * sin(AmLfa) * sin(CmLfc) - fc * cos(AmLfa) * cos(CmLfc) + t9 * sin(BmLfb) + fb * cos(BmLfb) * cos(CmLfc) * sin(AmLfa) - fc * sin(AmLfa) * sin(BmLfb) * sin(CmLfc)) -
152 fy * t3 + fz * t4 + fx * cos(BmLfb) * cos(CmLfc) - fb * cos(CmLfc) * sin(BmLfb) * BIXpXmLfx - fc * cos(BmLfb) * sin(CmLfc) * BIXpXmLfx) +
153 (2 * aiy - 2 * t1 * BIYpYmLfy + 2 * t2 * BIZpZmLfz - 2 * cos(BmLfb) * sin(CmLfc) * BIXpXmLfx) *
154 (BIZpZmLfz * (t8 - t9 + t10 + t11 - t12) + fy * (cos(AmLfa) * cos(CmLfc) + sin(AmLfa) * sin(BmLfb) * sin(CmLfc)) - fz * t2 + BIYpYmLfy * (t13 - t14 - t15 + t16 + t17) +
155 t18 + t19 * BIXpXmLfx - t20 * BIXpXmLfx) - (2 * aiz + 2 * sin(BmLfb) * BIXpXmLfx - 2 * cos(AmLfa) * cos(BmLfb) * BIZpZmLfz - 2 * cos(BmLfb) * sin(AmLfa) * BIYpYmLfy) *
156 (fx * sin(BmLfb) - fy * cos(BmLfb) * sin(AmLfa) + fb * cos(BmLfb) * BIXpXmLfx - fz * cos(AmLfa) * cos(BmLfb) - fa * cos(AmLfa) * cos(BmLfb) * BIYpYmLfy +
157 fa * cos(BmLfb) * sin(AmLfa) * BIZpZmLfz + fb * cos(AmLfa) * sin(BmLfb) * BIZpZmLfz + fb * sin(AmLfa) * sin(BmLfb) * BIYpYmLfy))) /
158 (4 * pow ( t5 + t6 + t7, 3 / 2));
163 void ApplyFit (std::vector< RVec > &b, double x, double y, double z, double A, double B, double C) {
165 //#pragma omp parallel
167 //#pragma omp for schedule(dynamic)
168 for (int i = 0; i < b.size(); i++) {
170 b[i][0] = (temp[2] + z) * (sin(A) * sin(C) + cos(A) * cos(C) * sin(B)) - (temp[1] + y) * (cos(A) * sin(C) - cos(C) * sin(A) * sin(B)) + cos(B) * cos(C) * (temp[0] + x);
171 b[i][1] = (temp[1] + y) * (cos(A) * cos(C) + sin(A) * sin(B) * sin(C)) - (temp[2] + z) * (cos(C) * sin(A) - cos(A) * sin(B) * sin(C)) + cos(B) * sin(C) * (temp[0] + x);
172 b[i][2] = cos(A) * cos(B) * (temp[2] + z) - sin(B) * (temp[0] + x) + cos(B) * sin(A) * (temp[1] + y);
177 void CalcMid (std::vector< RVec > a, std::vector< RVec > b, RVec &midA, RVec &midB, std::vector< std::pair< int, int > > pairs) {
186 for (int i = 0; i < pairs.size(); i++) {
187 rvec_inc(midA, a[pairs[i].first]);
188 rvec_inc(midB, b[pairs[i].second]);
190 midA[0] /= pairs.size();
191 midA[1] /= pairs.size();
192 midA[2] /= pairs.size();
194 midB[0] /= pairs.size();
195 midB[1] /= pairs.size();
196 midB[2] /= pairs.size();
199 void MyFitNew (std::vector< RVec > a, std::vector< RVec > &b, std::vector< std::pair< int, int > > pairs) {
200 double f1 = 0, f2 = 0, fx = 0, fy = 0, fz = 0, fa = 0, fb = 0, fc = 0, l = 1;
202 CalcMid(a, b, ma, mb, pairs);
204 double x = ma[0], y = ma[1], z = ma[2], A = 0, B = 0, C = 0;
205 for (int i = 0; i < pairs.size(); i++) {
206 f1 += F(a[pairs[i].first][0], a[pairs[i].first][1], a[pairs[i].first][2], b[pairs[i].second][0] + x, b[pairs[i].second][1] + y, b[pairs[i].second][2] + z, A, B, C);
214 while (f1 - f2 < 0 || f1 - f2 > 0.00001) {
215 f1 = 0; fx = 0; fy = 0; fz = 0; fa = 0; fb = 0; fc = 0;
216 for (int i = 0; i < pairs.size(); i++) {
217 searchF0xyzabc(f1, fx, fy, fz, fa, fb, fc, a[pairs[i].first][0], a[pairs[i].first][1], a[pairs[i].first][2], b[pairs[i].second][0] + x, b[pairs[i].second][1] + y, b[pairs[i].second][2] + z, A, B, C);
222 for (int i = 0; i < pairs.size(); i++) {
223 searchL(fLd, fLdd, a[pairs[i].first][0], a[pairs[i].first][1], a[pairs[i].first][2], b[pairs[i].second][0], b[pairs[i].second][1], b[pairs[i].second][2], x, y, z, A, B, C, l, fx, fy, fz, fa, fb, fc);
226 } while (std::abs(fLd) > 1);*/
227 //std::cout << " Ltempo= " << Ltempo << " iter= " << Lco << "\n";
230 for (int i = 0; i < pairs.size(); i++) {
231 f2 += F(a[pairs[i].first][0], a[pairs[i].first][1], a[pairs[i].first][2], b[pairs[i].second][0] + (x - l * fx), b[pairs[i].second][1] + (y - l * fy), b[pairs[i].second][2] + (z - l * fz), A - l * fa, B - l * fb, C - l * fc);
235 x -= l * fx; y -= l * fy; z -= l * fz; A -= l * fa; B -= l * fb; C -= l * fc;
236 fx = 0; fy = 0; fz = 0; fa = 0; fb = 0; fc = 0;
244 //std::cout << "iteration count: " << count << "\n";
245 ApplyFit(b, x, y, z, A, B, C);