1 |
|
2 |
#include <math.h> |
3 |
#include <iostream> |
4 |
#include <stdlib.h> |
5 |
|
6 |
#include "simError.h" |
7 |
#include "SRI.hpp" |
8 |
#include "Atom.hpp" |
9 |
|
10 |
|
11 |
|
12 |
GhostBend::GhostBend( Atom &a, Atom &b ){ |
13 |
|
14 |
c_p_a = &a; |
15 |
|
16 |
if( !b.isDirectional() ){ |
17 |
|
18 |
// if atom b is not directional, then bad things will happen |
19 |
|
20 |
sprintf( painCave.errMsg, |
21 |
" Ghost Bend error: Atom # %d of type \"%s\" is not " |
22 |
"directional.\n", |
23 |
b.getIndex(), |
24 |
b.getType() ); |
25 |
painCave.isFatal = 1; |
26 |
simError(); |
27 |
} |
28 |
|
29 |
atomB = ( DirectionalAtom* ) &b; |
30 |
|
31 |
c_potential_E = 0.0; |
32 |
|
33 |
} |
34 |
|
35 |
|
36 |
void GhostBend::calc_forces(){ |
37 |
|
38 |
double dx,dy,dz,gx,gy,gz,dx2,dy2,dz2,gx2,gy2,gz2; |
39 |
double rij2, rkj2, riji2, rkji2, dot, denom, cosang, angl; |
40 |
|
41 |
double sina2, sinai; |
42 |
|
43 |
double comf2, comf3, comf4; |
44 |
double dcsidx, dcsidy, dcsidz, dcskdx, dcskdy, dcskdz; |
45 |
// double dcsjdx, dcsjdy, dcsjdz; |
46 |
double dadxi, dadyi, dadzi; |
47 |
double dadxk, dadyk, dadzk;//, dadxj, dadyj, dadzj; |
48 |
double daxi, dayi, dazi, daxk, dayk, dazk, daxj, dayj, dazj; |
49 |
double u[3]; |
50 |
|
51 |
dx = c_p_a->getX() - atomB->getX(); |
52 |
dy = c_p_a->getY() - atomB->getY(); |
53 |
dz = c_p_a->getZ() - atomB->getZ(); |
54 |
|
55 |
atomB->getU(u); |
56 |
|
57 |
gx = u[0]; |
58 |
gy = u[1]; |
59 |
gz = u[2]; |
60 |
|
61 |
dx2 = dx * dx; |
62 |
dy2 = dy * dy; |
63 |
dz2 = dz * dz; |
64 |
|
65 |
gx2 = gx * gx; |
66 |
gy2 = gy * gy; |
67 |
gz2 = gz * gz; |
68 |
|
69 |
rij2 = dx2 + dy2 + dz2; |
70 |
rkj2 = gx2 + gy2 + gz2; |
71 |
|
72 |
riji2 = 1.0 / rij2; |
73 |
rkji2 = 1.0 / rkj2; |
74 |
|
75 |
dot = dx * gx + dy * gy + dz * gz; |
76 |
denom = sqrt((riji2 * rkji2)); |
77 |
cosang = dot * denom; |
78 |
|
79 |
if(cosang > 1.0)cosang = 1.0; |
80 |
if(cosang < -1.0) cosang = -1.0; |
81 |
|
82 |
angl = acos(cosang); |
83 |
angl = angl * 180.0 / M_PI; |
84 |
|
85 |
sina2 = 1.0 - cosang*cosang; |
86 |
if(fabs(sina2) < 1.0E-12 ) sina2 = 1.0E-12; |
87 |
sinai = 1.0 / sqrt(sina2); |
88 |
|
89 |
comf2 = cosang * riji2; |
90 |
comf3 = cosang * rkji2; |
91 |
comf4 = bend_force(angl); |
92 |
|
93 |
dcsidx = gx*denom - comf2*dx; |
94 |
dcsidy = gy*denom - comf2*dy; |
95 |
dcsidz = gz*denom - comf2*dz; |
96 |
|
97 |
dcskdx = dx*denom - comf3*gx; |
98 |
dcskdy = dy*denom - comf3*gy; |
99 |
dcskdz = dz*denom - comf3*gz; |
100 |
|
101 |
// dcsjdx = -dcsidx - dcskdx; |
102 |
// dcsjdy = -dcsidy - dcskdy; |
103 |
// dcsjdz = -dcsidz - dcskdz; |
104 |
|
105 |
dadxi = -sinai*dcsidx; |
106 |
dadyi = -sinai*dcsidy; |
107 |
dadzi = -sinai*dcsidz; |
108 |
|
109 |
dadxk = -sinai*dcskdx; |
110 |
dadyk = -sinai*dcskdy; |
111 |
dadzk = -sinai*dcskdz; |
112 |
|
113 |
// dadxj = -dadxi - dadxk; |
114 |
// dadyj = -dadyi - dadyk; |
115 |
// dadzj = -dadzi - dadzk; |
116 |
|
117 |
daxi = comf4*dadxi; |
118 |
dayi = comf4*dadyi; |
119 |
dazi = comf4*dadzi; |
120 |
|
121 |
daxk = comf4*dadxk; |
122 |
dayk = comf4*dadyk; |
123 |
dazk = comf4*dadzk; |
124 |
|
125 |
daxj = -daxi - daxk; |
126 |
dayj = -dayi - dayk; |
127 |
dazj = -dazi - dazk; |
128 |
|
129 |
c_p_a->addFx(daxi); |
130 |
c_p_a->addFy(dayi); |
131 |
c_p_a->addFz(dazi); |
132 |
|
133 |
atomB->addFx(daxj + daxk); |
134 |
atomB->addFy(dayj + dayk); |
135 |
atomB->addFz(dazj + dazk); |
136 |
|
137 |
atomB->addTx(gy*dazk - gz*dayk); |
138 |
atomB->addTy(gz*daxk - gx*dazk); |
139 |
atomB->addTz(gx*dayk - gy*daxk); |
140 |
|
141 |
return; |
142 |
} |
143 |
|
144 |
void GhostBend::setConstants( double the_c1, double the_c2, double the_c3, |
145 |
double the_Th0 ){ |
146 |
c1 = the_c1; |
147 |
c2 = the_c2; |
148 |
c3 = the_c3; |
149 |
theta0 = the_Th0; |
150 |
} |
151 |
|
152 |
|
153 |
double GhostBend::bend_force( double theta ){ |
154 |
|
155 |
double dt, dt2; |
156 |
double force; |
157 |
|
158 |
dt = ( theta - theta0 ) * M_PI / 180.0; |
159 |
dt2 = dt * dt; |
160 |
|
161 |
c_potential_E = ( c1 * dt2 ) + ( c2 * dt ) + c3; |
162 |
force = -( ( 2.0 * c1 * dt ) + c2 ); |
163 |
return force; |
164 |
} |