1 |
#include <iostream> |
2 |
#include <cstdlib> |
3 |
|
4 |
#include "Integrator.hpp" |
5 |
#include "Thermo.hpp" |
6 |
#include "ReadWrite.hpp" |
7 |
#include "simError.h" |
8 |
|
9 |
extern "C"{ |
10 |
|
11 |
void v_constrain_a_( double &dt, int &n_atoms, double* mass, |
12 |
double* Rx, double* Ry, double* Rz, |
13 |
double* Vx, double* Vy, double* Vz, |
14 |
double* Fx, double* Fy, double* Fz, |
15 |
int &n_constrained, double *constr_sqr, |
16 |
int* constr_i, int* constr_j, |
17 |
double &box_x, double &box_y, double &box_z ); |
18 |
|
19 |
void v_constrain_b_( double &dt, int &n_atoms, double* mass, |
20 |
double* Rx, double* Ry, double* Rz, |
21 |
double* Vx, double* Vy, double* Vz, |
22 |
double* Fx, double* Fy, double* Fz, |
23 |
double &Kinetic, |
24 |
int &n_constrained, double *constr_sqr, |
25 |
int* constr_i, int* constr_j, |
26 |
double &box_x, double &box_y, double &box_z ); |
27 |
} |
28 |
|
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|
30 |
|
31 |
|
32 |
Symplectic::Symplectic( SimInfo* the_entry_plug ){ |
33 |
entry_plug = the_entry_plug; |
34 |
isFirst = 1; |
35 |
|
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srInteractions = entry_plug->sr_interactions; |
37 |
longRange = entry_plug->longRange; |
38 |
nSRI = entry_plug->n_SRI; |
39 |
|
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// give a little love back to the SimInfo object |
41 |
|
42 |
if( entry_plug->the_integrator != NULL ) delete entry_plug->the_integrator; |
43 |
entry_plug->the_integrator = this; |
44 |
|
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// grab the masses |
46 |
|
47 |
mass = new double[entry_plug->n_atoms]; |
48 |
for(int i = 0; i < entry_plug->n_atoms; i++){ |
49 |
mass[i] = entry_plug->atoms[i]->getMass(); |
50 |
} |
51 |
|
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|
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// check for constraints |
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|
55 |
is_constrained = 0; |
56 |
|
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Constraint *temp_con; |
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Constraint *dummy_plug; |
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temp_con = new Constraint[nSRI]; |
60 |
n_constrained = 0; |
61 |
int constrained = 0; |
62 |
|
63 |
for(int i = 0; i < nSRI; i++){ |
64 |
|
65 |
constrained = srInteractions[i]->is_constrained(); |
66 |
|
67 |
if(constrained){ |
68 |
|
69 |
dummy_plug = srInteractions[i]->get_constraint(); |
70 |
temp_con[n_constrained].set_a( dummy_plug->get_a() ); |
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temp_con[n_constrained].set_b( dummy_plug->get_b() ); |
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temp_con[n_constrained].set_dsqr( dummy_plug->get_dsqr() ); |
73 |
|
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n_constrained++; |
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constrained = 0; |
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} |
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} |
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|
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if(n_constrained > 0){ |
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|
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is_constrained = 1; |
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constrained_i = new int[n_constrained]; |
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constrained_j = new int[n_constrained]; |
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constrained_dsqr = new double[n_constrained]; |
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|
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for( int i = 0; i < n_constrained; i++){ |
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|
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/* add 1 to the index for the fortran arrays. */ |
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|
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constrained_i[i] = temp_con[i].get_a() + 1; |
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constrained_j[i] = temp_con[i].get_b() + 1; |
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constrained_dsqr[i] = temp_con[i].get_dsqr(); |
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} |
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} |
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|
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delete[] temp_con; |
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} |
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|
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Symplectic::~Symplectic() { |
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|
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if( n_constrained ){ |
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delete[] constrained_i; |
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delete[] constrained_j; |
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delete[] constrained_dsqr; |
105 |
} |
106 |
|
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} |
108 |
|
109 |
|
110 |
void Symplectic::integrate( void ){ |
111 |
|
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const double e_convert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2 |
113 |
|
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int i, j; // loop counters |
115 |
int nAtoms = entry_plug->n_atoms; // the number of atoms |
116 |
double kE = 0.0; // the kinetic energy |
117 |
double rot_kE; |
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double trans_kE; |
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int tl; // the time loop conter |
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double dt2; // half the dt |
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|
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double vx, vy, vz; // the velocities |
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// double vx2, vy2, vz2; // the square of the velocities |
124 |
double rx, ry, rz; // the postitions |
125 |
|
126 |
double ji[3]; // the body frame angular momentum |
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double jx2, jy2, jz2; // the square of the angular momentums |
128 |
double Tb[3]; // torque in the body frame |
129 |
double angle; // the angle through which to rotate the rotation matrix |
130 |
double A[3][3]; // the rotation matrix |
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|
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int time; |
133 |
|
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double dt = entry_plug->dt; |
135 |
double runTime = entry_plug->run_time; |
136 |
double sampleTime = entry_plug->sampleTime; |
137 |
double statusTime = entry_plug->statusTime; |
138 |
double thermalTime = entry_plug->thermalTime; |
139 |
|
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int n_loops = (int)( runTime / dt ); |
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int sample_n = (int)( sampleTime / dt ); |
142 |
int status_n = (int)( statusTime / dt ); |
143 |
int vel_n = (int)( thermalTime / dt ); |
144 |
|
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Thermo *tStats = new Thermo( entry_plug ); |
146 |
|
147 |
StatWriter* e_out = new StatWriter( entry_plug ); |
148 |
DumpWriter* dump_out = new DumpWriter( entry_plug ); |
149 |
|
150 |
Atom** atoms = entry_plug->atoms; |
151 |
DirectionalAtom* dAtom; |
152 |
dt2 = 0.5 * dt; |
153 |
|
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// initialize the forces the before the first step |
155 |
|
156 |
|
157 |
for(i = 0; i < nAtoms; i++){ |
158 |
atoms[i]->zeroForces(); |
159 |
} |
160 |
|
161 |
for(i = 0; i < nSRI; i++){ |
162 |
|
163 |
srInteractions[i]->calc_forces(); |
164 |
} |
165 |
|
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longRange->calc_forces(); |
167 |
|
168 |
if( entry_plug->setTemp ){ |
169 |
|
170 |
tStats->velocitize(); |
171 |
} |
172 |
|
173 |
dump_out->writeDump( 0.0 ); |
174 |
e_out->writeStat( 0.0 ); |
175 |
|
176 |
if( n_constrained ){ |
177 |
|
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double *Rx = new double[nAtoms]; |
179 |
double *Ry = new double[nAtoms]; |
180 |
double *Rz = new double[nAtoms]; |
181 |
|
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double *Vx = new double[nAtoms]; |
183 |
double *Vy = new double[nAtoms]; |
184 |
double *Vz = new double[nAtoms]; |
185 |
|
186 |
double *Fx = new double[nAtoms]; |
187 |
double *Fy = new double[nAtoms]; |
188 |
double *Fz = new double[nAtoms]; |
189 |
|
190 |
|
191 |
for( tl=0; tl < n_loops; tl++ ){ |
192 |
|
193 |
for( j=0; j<nAtoms; j++ ){ |
194 |
|
195 |
Rx[j] = atoms[j]->getX(); |
196 |
Ry[j] = atoms[j]->getY(); |
197 |
Rz[j] = atoms[j]->getZ(); |
198 |
|
199 |
Vx[j] = atoms[j]->get_vx(); |
200 |
Vy[j] = atoms[j]->get_vy(); |
201 |
Vz[j] = atoms[j]->get_vz(); |
202 |
|
203 |
Fx[j] = atoms[j]->getFx(); |
204 |
Fy[j] = atoms[j]->getFy(); |
205 |
Fz[j] = atoms[j]->getFz(); |
206 |
|
207 |
} |
208 |
|
209 |
v_constrain_a_( dt, nAtoms, mass, Rx, Ry, Rz, Vx, Vy, Vz, |
210 |
Fx, Fy, Fz, |
211 |
n_constrained, constrained_dsqr, |
212 |
constrained_i, constrained_j, |
213 |
entry_plug->box_x, |
214 |
entry_plug->box_y, |
215 |
entry_plug->box_z ); |
216 |
|
217 |
for( j=0; j<nAtoms; j++ ){ |
218 |
|
219 |
atoms[j]->setX(Rx[j]); |
220 |
atoms[j]->setY(Ry[j]); |
221 |
atoms[j]->setZ(Rz[j]); |
222 |
|
223 |
atoms[j]->set_vx(Vx[j]); |
224 |
atoms[j]->set_vy(Vy[j]); |
225 |
atoms[j]->set_vz(Vz[j]); |
226 |
} |
227 |
|
228 |
|
229 |
for( i=0; i<nAtoms; i++ ){ |
230 |
if( atoms[i]->isDirectional() ){ |
231 |
|
232 |
dAtom = (DirectionalAtom *)atoms[i]; |
233 |
|
234 |
// get and convert the torque to body frame |
235 |
|
236 |
Tb[0] = dAtom->getTx(); |
237 |
Tb[1] = dAtom->getTy(); |
238 |
Tb[2] = dAtom->getTz(); |
239 |
|
240 |
dAtom->lab2Body( Tb ); |
241 |
|
242 |
// get the angular momentum, and propagate a half step |
243 |
|
244 |
ji[0] = dAtom->getJx() + ( dt2 * Tb[0] ) * e_convert; |
245 |
ji[1] = dAtom->getJy() + ( dt2 * Tb[1] ) * e_convert; |
246 |
ji[2] = dAtom->getJz() + ( dt2 * Tb[2] ) * e_convert; |
247 |
|
248 |
// get the atom's rotation matrix |
249 |
|
250 |
A[0][0] = dAtom->getAxx(); |
251 |
A[0][1] = dAtom->getAxy(); |
252 |
A[0][2] = dAtom->getAxz(); |
253 |
|
254 |
A[1][0] = dAtom->getAyx(); |
255 |
A[1][1] = dAtom->getAyy(); |
256 |
A[1][2] = dAtom->getAyz(); |
257 |
|
258 |
A[2][0] = dAtom->getAzx(); |
259 |
A[2][1] = dAtom->getAzy(); |
260 |
A[2][2] = dAtom->getAzz(); |
261 |
|
262 |
|
263 |
// use the angular velocities to propagate the rotation matrix a |
264 |
// full time step |
265 |
|
266 |
|
267 |
angle = dt2 * ji[0] / dAtom->getIxx(); |
268 |
this->rotate( 1, 2, angle, ji, A ); // rotate about the x-axis |
269 |
|
270 |
angle = dt2 * ji[1] / dAtom->getIyy(); |
271 |
this->rotate( 2, 0, angle, ji, A ); // rotate about the y-axis |
272 |
|
273 |
angle = dt * ji[2] / dAtom->getIzz(); |
274 |
this->rotate( 0, 1, angle, ji, A ); // rotate about the z-axis |
275 |
|
276 |
angle = dt2 * ji[1] / dAtom->getIyy(); |
277 |
this->rotate( 2, 0, angle, ji, A ); // rotate about the y-axis |
278 |
|
279 |
angle = dt2 * ji[0] / dAtom->getIxx(); |
280 |
this->rotate( 1, 2, angle, ji, A ); // rotate about the x-axis |
281 |
|
282 |
|
283 |
dAtom->setA( A ); |
284 |
dAtom->setJx( ji[0] ); |
285 |
dAtom->setJy( ji[1] ); |
286 |
dAtom->setJz( ji[2] ); |
287 |
} |
288 |
} |
289 |
|
290 |
// calculate the forces |
291 |
|
292 |
for(j = 0; j < nAtoms; j++){ |
293 |
atoms[j]->zeroForces(); |
294 |
} |
295 |
|
296 |
for(j = 0; j < nSRI; j++){ |
297 |
srInteractions[j]->calc_forces(); |
298 |
} |
299 |
|
300 |
longRange->calc_forces(); |
301 |
|
302 |
// move b |
303 |
|
304 |
for( j=0; j<nAtoms; j++ ){ |
305 |
|
306 |
Rx[j] = atoms[j]->getX(); |
307 |
Ry[j] = atoms[j]->getY(); |
308 |
Rz[j] = atoms[j]->getZ(); |
309 |
|
310 |
Vx[j] = atoms[j]->get_vx(); |
311 |
Vy[j] = atoms[j]->get_vy(); |
312 |
Vz[j] = atoms[j]->get_vz(); |
313 |
|
314 |
Fx[j] = atoms[j]->getFx(); |
315 |
Fy[j] = atoms[j]->getFy(); |
316 |
Fz[j] = atoms[j]->getFz(); |
317 |
} |
318 |
|
319 |
v_constrain_b_( dt, nAtoms, mass, Rx, Ry, Rz, Vx, Vy, Vz, |
320 |
Fx, Fy, Fz, |
321 |
kE, n_constrained, constrained_dsqr, |
322 |
constrained_i, constrained_j, |
323 |
entry_plug->box_x, |
324 |
entry_plug->box_y, |
325 |
entry_plug->box_z ); |
326 |
|
327 |
for( j=0; j<nAtoms; j++ ){ |
328 |
|
329 |
atoms[j]->setX(Rx[j]); |
330 |
atoms[j]->setY(Ry[j]); |
331 |
atoms[j]->setZ(Rz[j]); |
332 |
|
333 |
atoms[j]->set_vx(Vx[j]); |
334 |
atoms[j]->set_vy(Vy[j]); |
335 |
atoms[j]->set_vz(Vz[j]); |
336 |
} |
337 |
|
338 |
for( i=0; i< nAtoms; i++ ){ |
339 |
|
340 |
if( atoms[i]->isDirectional() ){ |
341 |
|
342 |
dAtom = (DirectionalAtom *)atoms[i]; |
343 |
|
344 |
// get and convert the torque to body frame |
345 |
|
346 |
Tb[0] = dAtom->getTx(); |
347 |
Tb[1] = dAtom->getTy(); |
348 |
Tb[2] = dAtom->getTz(); |
349 |
|
350 |
dAtom->lab2Body( Tb ); |
351 |
|
352 |
// get the angular momentum, and complete the angular momentum |
353 |
// half step |
354 |
|
355 |
ji[0] = dAtom->getJx() + ( dt2 * Tb[0] ) * e_convert; |
356 |
ji[1] = dAtom->getJy() + ( dt2 * Tb[1] ) * e_convert; |
357 |
ji[2] = dAtom->getJz() + ( dt2 * Tb[2] ) * e_convert; |
358 |
|
359 |
dAtom->setJx( ji[0] ); |
360 |
dAtom->setJy( ji[1] ); |
361 |
dAtom->setJz( ji[2] ); |
362 |
} |
363 |
} |
364 |
|
365 |
time = tl + 1; |
366 |
|
367 |
if( entry_plug->setTemp ){ |
368 |
if( !(time % vel_n) ) tStats->velocitize(); |
369 |
} |
370 |
if( !(time % sample_n) ) dump_out->writeDump( time * dt ); |
371 |
if( !(time % status_n) ) e_out->writeStat( time * dt ); |
372 |
} |
373 |
} |
374 |
else{ |
375 |
|
376 |
for( tl=0; tl<n_loops; tl++ ){ |
377 |
|
378 |
kE = 0.0; |
379 |
rot_kE= 0.0; |
380 |
trans_kE = 0.0; |
381 |
|
382 |
for( i=0; i<nAtoms; i++ ){ |
383 |
|
384 |
// velocity half step |
385 |
|
386 |
vx = atoms[i]->get_vx() + |
387 |
( dt2 * atoms[i]->getFx() / atoms[i]->getMass() ) * e_convert; |
388 |
vy = atoms[i]->get_vy() + |
389 |
( dt2 * atoms[i]->getFy() / atoms[i]->getMass() ) * e_convert; |
390 |
vz = atoms[i]->get_vz() + |
391 |
( dt2 * atoms[i]->getFz() / atoms[i]->getMass() ) * e_convert; |
392 |
|
393 |
// position whole step |
394 |
|
395 |
rx = atoms[i]->getX() + dt * vx; |
396 |
ry = atoms[i]->getY() + dt * vy; |
397 |
rz = atoms[i]->getZ() + dt * vz; |
398 |
|
399 |
atoms[i]->setX( rx ); |
400 |
atoms[i]->setY( ry ); |
401 |
atoms[i]->setZ( rz ); |
402 |
|
403 |
atoms[i]->set_vx( vx ); |
404 |
atoms[i]->set_vy( vy ); |
405 |
atoms[i]->set_vz( vz ); |
406 |
|
407 |
if( atoms[i]->isDirectional() ){ |
408 |
|
409 |
dAtom = (DirectionalAtom *)atoms[i]; |
410 |
|
411 |
// get and convert the torque to body frame |
412 |
|
413 |
Tb[0] = dAtom->getTx(); |
414 |
Tb[1] = dAtom->getTy(); |
415 |
Tb[2] = dAtom->getTz(); |
416 |
|
417 |
dAtom->lab2Body( Tb ); |
418 |
|
419 |
// get the angular momentum, and propagate a half step |
420 |
|
421 |
ji[0] = dAtom->getJx() + ( dt2 * Tb[0] ) * e_convert; |
422 |
ji[1] = dAtom->getJy() + ( dt2 * Tb[1] ) * e_convert; |
423 |
ji[2] = dAtom->getJz() + ( dt2 * Tb[2] ) * e_convert; |
424 |
|
425 |
// get the atom's rotation matrix |
426 |
|
427 |
A[0][0] = dAtom->getAxx(); |
428 |
A[0][1] = dAtom->getAxy(); |
429 |
A[0][2] = dAtom->getAxz(); |
430 |
|
431 |
A[1][0] = dAtom->getAyx(); |
432 |
A[1][1] = dAtom->getAyy(); |
433 |
A[1][2] = dAtom->getAyz(); |
434 |
|
435 |
A[2][0] = dAtom->getAzx(); |
436 |
A[2][1] = dAtom->getAzy(); |
437 |
A[2][2] = dAtom->getAzz(); |
438 |
|
439 |
|
440 |
// use the angular velocities to propagate the rotation matrix a |
441 |
// full time step |
442 |
|
443 |
|
444 |
angle = dt2 * ji[0] / dAtom->getIxx(); |
445 |
this->rotate( 1, 2, angle, ji, A ); // rotate about the x-axis |
446 |
|
447 |
angle = dt2 * ji[1] / dAtom->getIyy(); |
448 |
this->rotate( 2, 0, angle, ji, A ); // rotate about the y-axis |
449 |
|
450 |
angle = dt * ji[2] / dAtom->getIzz(); |
451 |
this->rotate( 0, 1, angle, ji, A ); // rotate about the z-axis |
452 |
|
453 |
angle = dt2 * ji[1] / dAtom->getIyy(); |
454 |
this->rotate( 2, 0, angle, ji, A ); // rotate about the y-axis |
455 |
|
456 |
angle = dt2 * ji[0] / dAtom->getIxx(); |
457 |
this->rotate( 1, 2, angle, ji, A ); // rotate about the x-axis |
458 |
|
459 |
|
460 |
dAtom->setA( A ); |
461 |
dAtom->setJx( ji[0] ); |
462 |
dAtom->setJy( ji[1] ); |
463 |
dAtom->setJz( ji[2] ); |
464 |
} |
465 |
} |
466 |
|
467 |
// calculate the forces |
468 |
|
469 |
for(j = 0; j < nAtoms; j++){ |
470 |
atoms[j]->zeroForces(); |
471 |
} |
472 |
|
473 |
for(j = 0; j < nSRI; j++){ |
474 |
srInteractions[j]->calc_forces(); |
475 |
} |
476 |
|
477 |
longRange->calc_forces(); |
478 |
|
479 |
for( i=0; i< nAtoms; i++ ){ |
480 |
|
481 |
// complete the velocity half step |
482 |
|
483 |
vx = atoms[i]->get_vx() + |
484 |
( dt2 * atoms[i]->getFx() / atoms[i]->getMass() ) * e_convert; |
485 |
vy = atoms[i]->get_vy() + |
486 |
( dt2 * atoms[i]->getFy() / atoms[i]->getMass() ) * e_convert; |
487 |
vz = atoms[i]->get_vz() + |
488 |
( dt2 * atoms[i]->getFz() / atoms[i]->getMass() ) * e_convert; |
489 |
|
490 |
atoms[i]->set_vx( vx ); |
491 |
atoms[i]->set_vy( vy ); |
492 |
atoms[i]->set_vz( vz ); |
493 |
|
494 |
// vx2 = vx * vx; |
495 |
// vy2 = vy * vy; |
496 |
// vz2 = vz * vz; |
497 |
|
498 |
if( atoms[i]->isDirectional() ){ |
499 |
|
500 |
dAtom = (DirectionalAtom *)atoms[i]; |
501 |
|
502 |
// get and convert the torque to body frame |
503 |
|
504 |
Tb[0] = dAtom->getTx(); |
505 |
Tb[1] = dAtom->getTy(); |
506 |
Tb[2] = dAtom->getTz(); |
507 |
|
508 |
dAtom->lab2Body( Tb ); |
509 |
|
510 |
// get the angular momentum, and complete the angular momentum |
511 |
// half step |
512 |
|
513 |
ji[0] = dAtom->getJx() + ( dt2 * Tb[0] ) * e_convert; |
514 |
ji[1] = dAtom->getJy() + ( dt2 * Tb[1] ) * e_convert; |
515 |
ji[2] = dAtom->getJz() + ( dt2 * Tb[2] ) * e_convert; |
516 |
|
517 |
jx2 = ji[0] * ji[0]; |
518 |
jy2 = ji[1] * ji[1]; |
519 |
jz2 = ji[2] * ji[2]; |
520 |
|
521 |
rot_kE += (jx2 / dAtom->getIxx()) + (jy2 / dAtom->getIyy()) |
522 |
+ (jz2 / dAtom->getIzz()); |
523 |
|
524 |
dAtom->setJx( ji[0] ); |
525 |
dAtom->setJy( ji[1] ); |
526 |
dAtom->setJz( ji[2] ); |
527 |
} |
528 |
} |
529 |
|
530 |
time = tl + 1; |
531 |
|
532 |
if( entry_plug->setTemp ){ |
533 |
if( !(time % vel_n) ) tStats->velocitize(); |
534 |
} |
535 |
if( !(time % sample_n) ) dump_out->writeDump( time * dt ); |
536 |
if( !(time % status_n) ) e_out->writeStat( time * dt ); |
537 |
} |
538 |
} |
539 |
|
540 |
dump_out->writeFinal(); |
541 |
|
542 |
delete dump_out; |
543 |
delete e_out; |
544 |
} |
545 |
|
546 |
void Symplectic::rotate( int axes1, int axes2, double angle, double ji[3], |
547 |
double A[3][3] ){ |
548 |
|
549 |
int i,j,k; |
550 |
double sinAngle; |
551 |
double cosAngle; |
552 |
double angleSqr; |
553 |
double angleSqrOver4; |
554 |
double top, bottom; |
555 |
double rot[3][3]; |
556 |
double tempA[3][3]; |
557 |
double tempJ[3]; |
558 |
|
559 |
// initialize the tempA |
560 |
|
561 |
for(i=0; i<3; i++){ |
562 |
for(j=0; j<3; j++){ |
563 |
tempA[i][j] = A[i][j]; |
564 |
} |
565 |
} |
566 |
|
567 |
// initialize the tempJ |
568 |
|
569 |
for( i=0; i<3; i++) tempJ[i] = ji[i]; |
570 |
|
571 |
// initalize rot as a unit matrix |
572 |
|
573 |
rot[0][0] = 1.0; |
574 |
rot[0][1] = 0.0; |
575 |
rot[0][2] = 0.0; |
576 |
|
577 |
rot[1][0] = 0.0; |
578 |
rot[1][1] = 1.0; |
579 |
rot[1][2] = 0.0; |
580 |
|
581 |
rot[2][0] = 0.0; |
582 |
rot[2][1] = 0.0; |
583 |
rot[2][2] = 1.0; |
584 |
|
585 |
// use a small angle aproximation for sin and cosine |
586 |
|
587 |
angleSqr = angle * angle; |
588 |
angleSqrOver4 = angleSqr / 4.0; |
589 |
top = 1.0 - angleSqrOver4; |
590 |
bottom = 1.0 + angleSqrOver4; |
591 |
|
592 |
cosAngle = top / bottom; |
593 |
sinAngle = angle / bottom; |
594 |
|
595 |
rot[axes1][axes1] = cosAngle; |
596 |
rot[axes2][axes2] = cosAngle; |
597 |
|
598 |
rot[axes1][axes2] = sinAngle; |
599 |
rot[axes2][axes1] = -sinAngle; |
600 |
|
601 |
// rotate the momentum acoording to: ji[] = rot[][] * ji[] |
602 |
|
603 |
for(i=0; i<3; i++){ |
604 |
ji[i] = 0.0; |
605 |
for(k=0; k<3; k++){ |
606 |
ji[i] += rot[i][k] * tempJ[k]; |
607 |
} |
608 |
} |
609 |
|
610 |
// rotate the Rotation matrix acording to: |
611 |
// A[][] = A[][] * transpose(rot[][]) |
612 |
|
613 |
|
614 |
// NOte for as yet unknown reason, we are setting the performing the |
615 |
// calculation as: |
616 |
// transpose(A[][]) = transpose(A[][]) * transpose(rot[][]) |
617 |
|
618 |
for(i=0; i<3; i++){ |
619 |
for(j=0; j<3; j++){ |
620 |
A[j][i] = 0.0; |
621 |
for(k=0; k<3; k++){ |
622 |
A[j][i] += tempA[k][i] * rot[j][k]; |
623 |
} |
624 |
} |
625 |
} |
626 |
} |