1 |
|
#include <cmath> |
2 |
|
|
3 |
|
#include "Atom.hpp" |
4 |
+ |
#include "simError.h" |
5 |
|
|
6 |
< |
double* Atom::pos; // the position array |
7 |
< |
double* Atom::vel; // the velocity array |
8 |
< |
double* Atom::frc; // the forc array |
9 |
< |
double* Atom::trq; // the torque vector ( space fixed ) |
10 |
< |
double* Atom::Amat; // the rotation matrix |
11 |
< |
double* Atom::mu; // the array of dipole moments |
12 |
< |
double* Atom::ul; // the lab frame unit directional vector |
6 |
> |
void DirectionalAtom::zeroForces() { |
7 |
> |
if( hasCoords ){ |
8 |
> |
frc[offsetX] = 0.0; |
9 |
> |
frc[offsetY] = 0.0; |
10 |
> |
frc[offsetZ] = 0.0; |
11 |
> |
|
12 |
> |
trq[offsetX] = 0.0; |
13 |
> |
trq[offsetY] = 0.0; |
14 |
> |
trq[offsetZ] = 0.0; |
15 |
> |
} |
16 |
> |
else{ |
17 |
> |
|
18 |
> |
sprintf( painCave.errMsg, |
19 |
> |
"Attempt to zero frc and trq for atom %d before coords set.\n", |
20 |
> |
index ); |
21 |
> |
painCave.isFatal = 1; |
22 |
> |
simError(); |
23 |
> |
} |
24 |
> |
} |
25 |
|
|
26 |
+ |
void DirectionalAtom::setCoords(void){ |
27 |
+ |
|
28 |
+ |
if( myConfig->isAllocated() ){ |
29 |
+ |
|
30 |
+ |
myConfig->getAtomPointers( index, |
31 |
+ |
&pos, |
32 |
+ |
&vel, |
33 |
+ |
&frc, |
34 |
+ |
&trq, |
35 |
+ |
&Amat, |
36 |
+ |
&mu, |
37 |
+ |
&ul ); |
38 |
+ |
} |
39 |
+ |
else{ |
40 |
+ |
sprintf( painCave.errMsg, |
41 |
+ |
"Attempted to set Atom %d coordinates with an unallocated " |
42 |
+ |
"SimState object.\n" ); |
43 |
+ |
painCave.isFatal = 1; |
44 |
+ |
simError(); |
45 |
+ |
} |
46 |
+ |
|
47 |
+ |
hasCoords = true; |
48 |
+ |
|
49 |
+ |
mu[index] = myMu; |
50 |
+ |
|
51 |
+ |
} |
52 |
+ |
|
53 |
+ |
double DirectionalAtom::getMu( void ) { |
54 |
+ |
|
55 |
+ |
if( hasCoords ){ |
56 |
+ |
return mu[index]; |
57 |
+ |
} |
58 |
+ |
else{ |
59 |
+ |
return myMu; |
60 |
+ |
} |
61 |
+ |
return 0; |
62 |
+ |
} |
63 |
+ |
|
64 |
+ |
void DirectionalAtom::setMu( double the_mu ) { |
65 |
+ |
|
66 |
+ |
if( hasCoords ){ |
67 |
+ |
mu[index] = the_mu; |
68 |
+ |
myMu = the_mu; |
69 |
+ |
} |
70 |
+ |
else{ |
71 |
+ |
myMu = the_mu; |
72 |
+ |
} |
73 |
+ |
} |
74 |
+ |
|
75 |
|
void DirectionalAtom::setA( double the_A[3][3] ){ |
14 |
– |
|
15 |
– |
Amat[Axx] = the_A[0][0]; Amat[Axy] = the_A[0][1]; Amat[Axz] = the_A[0][2]; |
16 |
– |
Amat[Ayx] = the_A[1][0]; Amat[Ayy] = the_A[1][1]; Amat[Ayz] = the_A[1][2]; |
17 |
– |
Amat[Azx] = the_A[2][0]; Amat[Azy] = the_A[2][1]; Amat[Azz] = the_A[2][2]; |
76 |
|
|
77 |
< |
this->updateU(); |
77 |
> |
if( hasCoords ){ |
78 |
> |
Amat[Axx] = the_A[0][0]; Amat[Axy] = the_A[0][1]; Amat[Axz] = the_A[0][2]; |
79 |
> |
Amat[Ayx] = the_A[1][0]; Amat[Ayy] = the_A[1][1]; Amat[Ayz] = the_A[1][2]; |
80 |
> |
Amat[Azx] = the_A[2][0]; Amat[Azy] = the_A[2][1]; Amat[Azz] = the_A[2][2]; |
81 |
> |
|
82 |
> |
this->updateU(); |
83 |
> |
} |
84 |
> |
else{ |
85 |
> |
|
86 |
> |
sprintf( painCave.errMsg, |
87 |
> |
"Attempt to set Amat for atom %d before coords set.\n", |
88 |
> |
index ); |
89 |
> |
painCave.isFatal = 1; |
90 |
> |
simError(); |
91 |
> |
} |
92 |
|
} |
93 |
|
|
94 |
|
void DirectionalAtom::setI( double the_I[3][3] ){ |
102 |
|
|
103 |
|
double q0Sqr, q1Sqr, q2Sqr, q3Sqr; |
104 |
|
|
105 |
< |
q0Sqr = the_q[0] * the_q[0]; |
106 |
< |
q1Sqr = the_q[1] * the_q[1]; |
107 |
< |
q2Sqr = the_q[2] * the_q[2]; |
108 |
< |
q3Sqr = the_q[3] * the_q[3]; |
109 |
< |
|
105 |
> |
if( hasCoords ){ |
106 |
> |
q0Sqr = the_q[0] * the_q[0]; |
107 |
> |
q1Sqr = the_q[1] * the_q[1]; |
108 |
> |
q2Sqr = the_q[2] * the_q[2]; |
109 |
> |
q3Sqr = the_q[3] * the_q[3]; |
110 |
> |
|
111 |
> |
|
112 |
> |
Amat[Axx] = q0Sqr + q1Sqr - q2Sqr - q3Sqr; |
113 |
> |
Amat[Axy] = 2.0 * ( the_q[1] * the_q[2] + the_q[0] * the_q[3] ); |
114 |
> |
Amat[Axz] = 2.0 * ( the_q[1] * the_q[3] - the_q[0] * the_q[2] ); |
115 |
> |
|
116 |
> |
Amat[Ayx] = 2.0 * ( the_q[1] * the_q[2] - the_q[0] * the_q[3] ); |
117 |
> |
Amat[Ayy] = q0Sqr - q1Sqr + q2Sqr - q3Sqr; |
118 |
> |
Amat[Ayz] = 2.0 * ( the_q[2] * the_q[3] + the_q[0] * the_q[1] ); |
119 |
> |
|
120 |
> |
Amat[Azx] = 2.0 * ( the_q[1] * the_q[3] + the_q[0] * the_q[2] ); |
121 |
> |
Amat[Azy] = 2.0 * ( the_q[2] * the_q[3] - the_q[0] * the_q[1] ); |
122 |
> |
Amat[Azz] = q0Sqr - q1Sqr -q2Sqr +q3Sqr; |
123 |
> |
|
124 |
> |
this->updateU(); |
125 |
> |
} |
126 |
> |
else{ |
127 |
> |
|
128 |
> |
sprintf( painCave.errMsg, |
129 |
> |
"Attempt to set Q for atom %d before coords set.\n", |
130 |
> |
index ); |
131 |
> |
painCave.isFatal = 1; |
132 |
> |
simError(); |
133 |
> |
} |
134 |
|
|
39 |
– |
Amat[Axx] = q0Sqr + q1Sqr - q2Sqr - q3Sqr; |
40 |
– |
Amat[Axy] = 2.0 * ( the_q[1] * the_q[2] + the_q[0] * the_q[3] ); |
41 |
– |
Amat[Axz] = 2.0 * ( the_q[1] * the_q[3] - the_q[0] * the_q[2] ); |
42 |
– |
|
43 |
– |
Amat[Ayx] = 2.0 * ( the_q[1] * the_q[2] - the_q[0] * the_q[3] ); |
44 |
– |
Amat[Ayy] = q0Sqr - q1Sqr + q2Sqr - q3Sqr; |
45 |
– |
Amat[Ayz] = 2.0 * ( the_q[2] * the_q[3] + the_q[0] * the_q[1] ); |
46 |
– |
|
47 |
– |
Amat[Azx] = 2.0 * ( the_q[1] * the_q[3] + the_q[0] * the_q[2] ); |
48 |
– |
Amat[Azy] = 2.0 * ( the_q[2] * the_q[3] - the_q[0] * the_q[1] ); |
49 |
– |
Amat[Azz] = q0Sqr - q1Sqr -q2Sqr +q3Sqr; |
50 |
– |
|
51 |
– |
this->updateU(); |
135 |
|
} |
136 |
|
|
137 |
|
void DirectionalAtom::getA( double the_A[3][3] ){ |
138 |
|
|
139 |
< |
the_A[0][0] = Amat[Axx]; |
140 |
< |
the_A[0][1] = Amat[Axy]; |
141 |
< |
the_A[0][2] = Amat[Axz]; |
139 |
> |
if( hasCoords ){ |
140 |
> |
the_A[0][0] = Amat[Axx]; |
141 |
> |
the_A[0][1] = Amat[Axy]; |
142 |
> |
the_A[0][2] = Amat[Axz]; |
143 |
> |
|
144 |
> |
the_A[1][0] = Amat[Ayx]; |
145 |
> |
the_A[1][1] = Amat[Ayy]; |
146 |
> |
the_A[1][2] = Amat[Ayz]; |
147 |
> |
|
148 |
> |
the_A[2][0] = Amat[Azx]; |
149 |
> |
the_A[2][1] = Amat[Azy]; |
150 |
> |
the_A[2][2] = Amat[Azz]; |
151 |
> |
} |
152 |
> |
else{ |
153 |
> |
|
154 |
> |
sprintf( painCave.errMsg, |
155 |
> |
"Attempt to get Amat for atom %d before coords set.\n", |
156 |
> |
index ); |
157 |
> |
painCave.isFatal = 1; |
158 |
> |
simError(); |
159 |
> |
} |
160 |
|
|
161 |
< |
the_A[1][0] = Amat[Ayx]; |
61 |
< |
the_A[1][1] = Amat[Ayy]; |
62 |
< |
the_A[1][2] = Amat[Ayz]; |
161 |
> |
} |
162 |
|
|
163 |
< |
the_A[2][0] = Amat[Azx]; |
164 |
< |
the_A[2][1] = Amat[Azy]; |
165 |
< |
the_A[2][2] = Amat[Azz]; |
163 |
> |
void DirectionalAtom::printAmatIndex( void ){ |
164 |
> |
|
165 |
> |
if( hasCoords ){ |
166 |
> |
std::cerr << "Atom[" << index << "] index =>\n" |
167 |
> |
<< "[ " << Axx << ", " << Axy << ", " << Axz << " ]\n" |
168 |
> |
<< "[ " << Ayx << ", " << Ayy << ", " << Ayz << " ]\n" |
169 |
> |
<< "[ " << Azx << ", " << Azy << ", " << Azz << " ]\n"; |
170 |
> |
} |
171 |
> |
else{ |
172 |
> |
|
173 |
> |
sprintf( painCave.errMsg, |
174 |
> |
"Attempt to print Amat indices for atom %d before coords set.\n", |
175 |
> |
index ); |
176 |
> |
painCave.isFatal = 1; |
177 |
> |
simError(); |
178 |
> |
} |
179 |
|
} |
180 |
|
|
181 |
|
|
193 |
|
double t, s; |
194 |
|
double ad1, ad2, ad3; |
195 |
|
|
196 |
< |
t = Amat[Axx] + Amat[Ayy] + Amat[Azz] + 1.0; |
85 |
< |
if( t > 0.0 ){ |
196 |
> |
if( hasCoords ){ |
197 |
|
|
198 |
< |
s = 0.5 / sqrt( t ); |
199 |
< |
q[0] = 0.25 / s; |
89 |
< |
q[1] = (Amat[Ayz] - Amat[Azy]) * s; |
90 |
< |
q[2] = (Amat[Azx] - Amat[Axz]) * s; |
91 |
< |
q[3] = (Amat[Axy] - Amat[Ayx]) * s; |
92 |
< |
} |
93 |
< |
else{ |
94 |
< |
|
95 |
< |
ad1 = fabs( Amat[Axx] ); |
96 |
< |
ad2 = fabs( Amat[Ayy] ); |
97 |
< |
ad3 = fabs( Amat[Azz] ); |
98 |
< |
|
99 |
< |
if( ad1 >= ad2 && ad1 >= ad3 ){ |
198 |
> |
t = Amat[Axx] + Amat[Ayy] + Amat[Azz] + 1.0; |
199 |
> |
if( t > 0.0 ){ |
200 |
|
|
201 |
< |
s = 2.0 * sqrt( 1.0 + Amat[Axx] - Amat[Ayy] - Amat[Azz] ); |
202 |
< |
q[0] = (Amat[Ayz] + Amat[Azy]) / s; |
203 |
< |
q[1] = 0.5 / s; |
204 |
< |
q[2] = (Amat[Axy] + Amat[Ayx]) / s; |
205 |
< |
q[3] = (Amat[Axz] + Amat[Azx]) / s; |
106 |
< |
} |
107 |
< |
else if( ad2 >= ad1 && ad2 >= ad3 ){ |
108 |
< |
|
109 |
< |
s = sqrt( 1.0 + Amat[Ayy] - Amat[Axx] - Amat[Azz] ) * 2.0; |
110 |
< |
q[0] = (Amat[Axz] + Amat[Azx]) / s; |
111 |
< |
q[1] = (Amat[Axy] + Amat[Ayx]) / s; |
112 |
< |
q[2] = 0.5 / s; |
113 |
< |
q[3] = (Amat[Ayz] + Amat[Azy]) / s; |
201 |
> |
s = 0.5 / sqrt( t ); |
202 |
> |
q[0] = 0.25 / s; |
203 |
> |
q[1] = (Amat[Ayz] - Amat[Azy]) * s; |
204 |
> |
q[2] = (Amat[Azx] - Amat[Axz]) * s; |
205 |
> |
q[3] = (Amat[Axy] - Amat[Ayx]) * s; |
206 |
|
} |
207 |
|
else{ |
208 |
|
|
209 |
< |
s = sqrt( 1.0 + Amat[Azz] - Amat[Axx] - Amat[Ayy] ) * 2.0; |
210 |
< |
q[0] = (Amat[Axy] + Amat[Ayx]) / s; |
211 |
< |
q[1] = (Amat[Axz] + Amat[Azx]) / s; |
212 |
< |
q[2] = (Amat[Ayz] + Amat[Azy]) / s; |
213 |
< |
q[3] = 0.5 / s; |
209 |
> |
ad1 = fabs( Amat[Axx] ); |
210 |
> |
ad2 = fabs( Amat[Ayy] ); |
211 |
> |
ad3 = fabs( Amat[Azz] ); |
212 |
> |
|
213 |
> |
if( ad1 >= ad2 && ad1 >= ad3 ){ |
214 |
> |
|
215 |
> |
s = 2.0 * sqrt( 1.0 + Amat[Axx] - Amat[Ayy] - Amat[Azz] ); |
216 |
> |
q[0] = (Amat[Ayz] + Amat[Azy]) / s; |
217 |
> |
q[1] = 0.5 / s; |
218 |
> |
q[2] = (Amat[Axy] + Amat[Ayx]) / s; |
219 |
> |
q[3] = (Amat[Axz] + Amat[Azx]) / s; |
220 |
> |
} |
221 |
> |
else if( ad2 >= ad1 && ad2 >= ad3 ){ |
222 |
> |
|
223 |
> |
s = sqrt( 1.0 + Amat[Ayy] - Amat[Axx] - Amat[Azz] ) * 2.0; |
224 |
> |
q[0] = (Amat[Axz] + Amat[Azx]) / s; |
225 |
> |
q[1] = (Amat[Axy] + Amat[Ayx]) / s; |
226 |
> |
q[2] = 0.5 / s; |
227 |
> |
q[3] = (Amat[Ayz] + Amat[Azy]) / s; |
228 |
> |
} |
229 |
> |
else{ |
230 |
> |
|
231 |
> |
s = sqrt( 1.0 + Amat[Azz] - Amat[Axx] - Amat[Ayy] ) * 2.0; |
232 |
> |
q[0] = (Amat[Axy] + Amat[Ayx]) / s; |
233 |
> |
q[1] = (Amat[Axz] + Amat[Azx]) / s; |
234 |
> |
q[2] = (Amat[Ayz] + Amat[Azy]) / s; |
235 |
> |
q[3] = 0.5 / s; |
236 |
> |
} |
237 |
|
} |
238 |
|
} |
239 |
+ |
else{ |
240 |
+ |
|
241 |
+ |
sprintf( painCave.errMsg, |
242 |
+ |
"Attempt to get Q for atom %d before coords set.\n", |
243 |
+ |
index ); |
244 |
+ |
painCave.isFatal = 1; |
245 |
+ |
simError(); |
246 |
+ |
} |
247 |
|
} |
248 |
|
|
249 |
|
|
250 |
|
void DirectionalAtom::setEuler( double phi, double theta, double psi ){ |
251 |
|
|
252 |
< |
Amat[Axx] = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi)); |
253 |
< |
Amat[Axy] = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi)); |
254 |
< |
Amat[Axz] = sin(theta) * sin(psi); |
255 |
< |
|
256 |
< |
Amat[Ayx] = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi)); |
257 |
< |
Amat[Ayy] = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi)); |
258 |
< |
Amat[Ayz] = sin(theta) * cos(psi); |
259 |
< |
|
260 |
< |
Amat[Azx] = sin(phi) * sin(theta); |
261 |
< |
Amat[Azy] = -cos(phi) * sin(theta); |
262 |
< |
Amat[Azz] = cos(theta); |
263 |
< |
|
264 |
< |
this->updateU(); |
252 |
> |
if( hasCoords ){ |
253 |
> |
Amat[Axx] = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi)); |
254 |
> |
Amat[Axy] = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi)); |
255 |
> |
Amat[Axz] = sin(theta) * sin(psi); |
256 |
> |
|
257 |
> |
Amat[Ayx] = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi)); |
258 |
> |
Amat[Ayy] = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi)); |
259 |
> |
Amat[Ayz] = sin(theta) * cos(psi); |
260 |
> |
|
261 |
> |
Amat[Azx] = sin(phi) * sin(theta); |
262 |
> |
Amat[Azy] = -cos(phi) * sin(theta); |
263 |
> |
Amat[Azz] = cos(theta); |
264 |
> |
|
265 |
> |
this->updateU(); |
266 |
> |
} |
267 |
> |
else{ |
268 |
> |
|
269 |
> |
sprintf( painCave.errMsg, |
270 |
> |
"Attempt to set Euler angles for atom %d before coords set.\n", |
271 |
> |
index ); |
272 |
> |
painCave.isFatal = 1; |
273 |
> |
simError(); |
274 |
> |
} |
275 |
|
} |
276 |
|
|
277 |
|
|
279 |
|
|
280 |
|
double rl[3]; // the lab frame vector |
281 |
|
|
282 |
< |
rl[0] = r[0]; |
283 |
< |
rl[1] = r[1]; |
284 |
< |
rl[2] = r[2]; |
282 |
> |
if( hasCoords ){ |
283 |
> |
rl[0] = r[0]; |
284 |
> |
rl[1] = r[1]; |
285 |
> |
rl[2] = r[2]; |
286 |
> |
|
287 |
> |
r[0] = (Amat[Axx] * rl[0]) + (Amat[Axy] * rl[1]) + (Amat[Axz] * rl[2]); |
288 |
> |
r[1] = (Amat[Ayx] * rl[0]) + (Amat[Ayy] * rl[1]) + (Amat[Ayz] * rl[2]); |
289 |
> |
r[2] = (Amat[Azx] * rl[0]) + (Amat[Azy] * rl[1]) + (Amat[Azz] * rl[2]); |
290 |
> |
} |
291 |
> |
else{ |
292 |
> |
|
293 |
> |
sprintf( painCave.errMsg, |
294 |
> |
"Attempt to convert lab2body for atom %d before coords set.\n", |
295 |
> |
index ); |
296 |
> |
painCave.isFatal = 1; |
297 |
> |
simError(); |
298 |
> |
} |
299 |
|
|
153 |
– |
r[0] = (Amat[Axx] * rl[0]) + (Amat[Axy] * rl[1]) + (Amat[Axz] * rl[2]); |
154 |
– |
r[1] = (Amat[Ayx] * rl[0]) + (Amat[Ayy] * rl[1]) + (Amat[Ayz] * rl[2]); |
155 |
– |
r[2] = (Amat[Azx] * rl[0]) + (Amat[Azy] * rl[1]) + (Amat[Azz] * rl[2]); |
300 |
|
} |
301 |
|
|
302 |
|
void DirectionalAtom::body2Lab( double r[3] ){ |
303 |
|
|
304 |
|
double rb[3]; // the body frame vector |
305 |
|
|
306 |
< |
rb[0] = r[0]; |
307 |
< |
rb[1] = r[1]; |
308 |
< |
rb[2] = r[2]; |
309 |
< |
|
310 |
< |
r[0] = (Amat[Axx] * rb[0]) + (Amat[Ayx] * rb[1]) + (Amat[Azx] * rb[2]); |
311 |
< |
r[1] = (Amat[Axy] * rb[0]) + (Amat[Ayy] * rb[1]) + (Amat[Azy] * rb[2]); |
312 |
< |
r[2] = (Amat[Axz] * rb[0]) + (Amat[Ayz] * rb[1]) + (Amat[Azz] * rb[2]); |
306 |
> |
if( hasCoords ){ |
307 |
> |
rb[0] = r[0]; |
308 |
> |
rb[1] = r[1]; |
309 |
> |
rb[2] = r[2]; |
310 |
> |
|
311 |
> |
r[0] = (Amat[Axx] * rb[0]) + (Amat[Ayx] * rb[1]) + (Amat[Azx] * rb[2]); |
312 |
> |
r[1] = (Amat[Axy] * rb[0]) + (Amat[Ayy] * rb[1]) + (Amat[Azy] * rb[2]); |
313 |
> |
r[2] = (Amat[Axz] * rb[0]) + (Amat[Ayz] * rb[1]) + (Amat[Azz] * rb[2]); |
314 |
> |
} |
315 |
> |
else{ |
316 |
> |
|
317 |
> |
sprintf( painCave.errMsg, |
318 |
> |
"Attempt to convert body2lab for atom %d before coords set.\n", |
319 |
> |
index ); |
320 |
> |
painCave.isFatal = 1; |
321 |
> |
simError(); |
322 |
> |
} |
323 |
|
} |
324 |
|
|
325 |
|
void DirectionalAtom::updateU( void ){ |
326 |
|
|
327 |
< |
ul[offsetX] = (Amat[Axx] * sux) + (Amat[Ayx] * suy) + (Amat[Azx] * suz); |
328 |
< |
ul[offsetY] = (Amat[Axy] * sux) + (Amat[Ayy] * suy) + (Amat[Azy] * suz); |
329 |
< |
ul[offsetZ] = (Amat[Axz] * sux) + (Amat[Ayz] * suy) + (Amat[Azz] * suz); |
327 |
> |
if( hasCoords ){ |
328 |
> |
ul[offsetX] = (Amat[Axx] * sux) + (Amat[Ayx] * suy) + (Amat[Azx] * suz); |
329 |
> |
ul[offsetY] = (Amat[Axy] * sux) + (Amat[Ayy] * suy) + (Amat[Azy] * suz); |
330 |
> |
ul[offsetZ] = (Amat[Axz] * sux) + (Amat[Ayz] * suy) + (Amat[Azz] * suz); |
331 |
> |
} |
332 |
> |
else{ |
333 |
> |
|
334 |
> |
sprintf( painCave.errMsg, |
335 |
> |
"Attempt to updateU for atom %d before coords set.\n", |
336 |
> |
index ); |
337 |
> |
painCave.isFatal = 1; |
338 |
> |
simError(); |
339 |
> |
} |
340 |
|
} |
341 |
|
|
342 |
+ |
void DirectionalAtom::getJ( double theJ[3] ){ |
343 |
+ |
|
344 |
+ |
theJ[0] = jx; |
345 |
+ |
theJ[1] = jy; |
346 |
+ |
theJ[2] = jz; |
347 |
+ |
} |
348 |
+ |
|
349 |
+ |
void DirectionalAtom::setJ( double theJ[3] ){ |
350 |
+ |
|
351 |
+ |
jx = theJ[0]; |
352 |
+ |
jy = theJ[1]; |
353 |
+ |
jz = theJ[2]; |
354 |
+ |
} |
355 |
+ |
|
356 |
+ |
void DirectionalAtom::getTrq( double theT[3] ){ |
357 |
+ |
|
358 |
+ |
if( hasCoords ){ |
359 |
+ |
theT[0] = trq[offsetX]; |
360 |
+ |
theT[1] = trq[offsetY]; |
361 |
+ |
theT[2] = trq[offsetZ]; |
362 |
+ |
} |
363 |
+ |
else{ |
364 |
+ |
|
365 |
+ |
sprintf( painCave.errMsg, |
366 |
+ |
"Attempt to get Trq for atom %d before coords set.\n", |
367 |
+ |
index ); |
368 |
+ |
painCave.isFatal = 1; |
369 |
+ |
simError(); |
370 |
+ |
} |
371 |
+ |
} |
372 |
+ |
|
373 |
+ |
void DirectionalAtom::addTrq( double theT[3] ){ |
374 |
+ |
|
375 |
+ |
if( hasCoords ){ |
376 |
+ |
trq[offsetX] += theT[0]; |
377 |
+ |
trq[offsetY] += theT[1]; |
378 |
+ |
trq[offsetZ] += theT[2]; |
379 |
+ |
} |
380 |
+ |
else{ |
381 |
+ |
|
382 |
+ |
sprintf( painCave.errMsg, |
383 |
+ |
"Attempt to add Trq for atom %d before coords set.\n", |
384 |
+ |
index ); |
385 |
+ |
painCave.isFatal = 1; |
386 |
+ |
simError(); |
387 |
+ |
} |
388 |
+ |
} |
389 |
+ |
|
390 |
+ |
|
391 |
+ |
void DirectionalAtom::getI( double the_I[3][3] ){ |
392 |
+ |
|
393 |
+ |
the_I[0][0] = Ixx; |
394 |
+ |
the_I[0][1] = Ixy; |
395 |
+ |
the_I[0][2] = Ixz; |
396 |
+ |
|
397 |
+ |
the_I[1][0] = Iyx; |
398 |
+ |
the_I[1][1] = Iyy; |
399 |
+ |
the_I[1][2] = Iyz; |
400 |
+ |
|
401 |
+ |
the_I[2][0] = Izx; |
402 |
+ |
the_I[2][1] = Izy; |
403 |
+ |
the_I[2][2] = Izz; |
404 |
+ |
} |