4 |
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|
5 |
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#ifdef IS_MPI |
6 |
|
#include <mpi.h> |
7 |
– |
#include <mpi++.h> |
7 |
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#endif //is_mpi |
8 |
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|
9 |
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#include "Thermo.hpp" |
10 |
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#include "SRI.hpp" |
11 |
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#include "Integrator.hpp" |
12 |
+ |
#include "simError.h" |
13 |
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|
14 |
< |
#define BASE_SEED 123456789 |
14 |
> |
#ifdef IS_MPI |
15 |
> |
#define __C |
16 |
> |
#include "mpiSimulation.hpp" |
17 |
> |
#endif // is_mpi |
18 |
|
|
19 |
< |
Thermo::Thermo( SimInfo* the_entry_plug ) { |
20 |
< |
entry_plug = the_entry_plug; |
21 |
< |
int baseSeed = BASE_SEED; |
19 |
> |
Thermo::Thermo( SimInfo* the_info ) { |
20 |
> |
info = the_info; |
21 |
> |
int baseSeed = the_info->getSeed(); |
22 |
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|
23 |
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gaussStream = new gaussianSPRNG( baseSeed ); |
24 |
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} |
30 |
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double Thermo::getKinetic(){ |
31 |
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|
32 |
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const double e_convert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2 |
33 |
< |
double vx2, vy2, vz2; |
34 |
< |
double kinetic, v_sqr; |
35 |
< |
int kl; |
36 |
< |
double jx2, jy2, jz2; // the square of the angular momentums |
33 |
> |
double kinetic; |
34 |
> |
double amass; |
35 |
> |
double aVel[3], aJ[3], I[3][3]; |
36 |
> |
int j, kl; |
37 |
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|
38 |
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DirectionalAtom *dAtom; |
39 |
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|
42 |
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Atom** atoms; |
43 |
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|
44 |
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|
45 |
< |
n_atoms = entry_plug->n_atoms; |
46 |
< |
atoms = entry_plug->atoms; |
45 |
> |
n_atoms = info->n_atoms; |
46 |
> |
atoms = info->atoms; |
47 |
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|
48 |
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kinetic = 0.0; |
49 |
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kinetic_global = 0.0; |
50 |
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for( kl=0; kl < n_atoms; kl++ ){ |
51 |
+ |
|
52 |
+ |
atoms[kl]->getVel(aVel); |
53 |
+ |
amass = atoms[kl]->getMass(); |
54 |
+ |
|
55 |
+ |
for (j=0; j < 3; j++) |
56 |
+ |
kinetic += amass * aVel[j] * aVel[j]; |
57 |
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|
49 |
– |
vx2 = atoms[kl]->get_vx() * atoms[kl]->get_vx(); |
50 |
– |
vy2 = atoms[kl]->get_vy() * atoms[kl]->get_vy(); |
51 |
– |
vz2 = atoms[kl]->get_vz() * atoms[kl]->get_vz(); |
52 |
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|
53 |
– |
v_sqr = vx2 + vy2 + vz2; |
54 |
– |
kinetic += atoms[kl]->getMass() * v_sqr; |
55 |
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|
58 |
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if( atoms[kl]->isDirectional() ){ |
59 |
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|
60 |
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dAtom = (DirectionalAtom *)atoms[kl]; |
61 |
+ |
|
62 |
+ |
dAtom->getJ( aJ ); |
63 |
+ |
dAtom->getI( I ); |
64 |
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|
65 |
< |
jx2 = dAtom->getJx() * dAtom->getJx(); |
66 |
< |
jy2 = dAtom->getJy() * dAtom->getJy(); |
62 |
< |
jz2 = dAtom->getJz() * dAtom->getJz(); |
65 |
> |
for (j=0; j<3; j++) |
66 |
> |
kinetic += aJ[j]*aJ[j] / I[j][j]; |
67 |
|
|
64 |
– |
kinetic += (jx2 / dAtom->getIxx()) + (jy2 / dAtom->getIyy()) |
65 |
– |
+ (jz2 / dAtom->getIzz()); |
68 |
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} |
69 |
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} |
70 |
|
#ifdef IS_MPI |
71 |
< |
MPI::COMM_WORLD.Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,MPI_SUM); |
71 |
> |
MPI_Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE, |
72 |
> |
MPI_SUM, MPI_COMM_WORLD); |
73 |
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kinetic = kinetic_global; |
74 |
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#endif //is_mpi |
75 |
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|
80 |
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|
81 |
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double Thermo::getPotential(){ |
82 |
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|
83 |
+ |
double potential_local; |
84 |
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double potential; |
81 |
– |
double potential_global; |
85 |
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int el, nSRI; |
86 |
< |
SRI** sris; |
86 |
> |
Molecule* molecules; |
87 |
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|
88 |
< |
sris = entry_plug->sr_interactions; |
89 |
< |
nSRI = entry_plug->n_SRI; |
88 |
> |
molecules = info->molecules; |
89 |
> |
nSRI = info->n_SRI; |
90 |
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|
91 |
+ |
potential_local = 0.0; |
92 |
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potential = 0.0; |
93 |
< |
potential_global = 0.0; |
90 |
< |
potential += entry_plug->lrPot; |
93 |
> |
potential_local += info->lrPot; |
94 |
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|
95 |
< |
for( el=0; el<nSRI; el++ ){ |
96 |
< |
|
94 |
< |
potential += sris[el]->get_potential(); |
95 |
> |
for( el=0; el<info->n_mol; el++ ){ |
96 |
> |
potential_local += molecules[el].getPotential(); |
97 |
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} |
98 |
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|
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// Get total potential for entire system from MPI. |
100 |
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#ifdef IS_MPI |
101 |
< |
MPI::COMM_WORLD.Allreduce(&potential,&potential_global,1,MPI_DOUBLE,MPI_SUM); |
102 |
< |
potential = potential_global; |
103 |
< |
|
101 |
> |
MPI_Allreduce(&potential_local,&potential,1,MPI_DOUBLE, |
102 |
> |
MPI_SUM, MPI_COMM_WORLD); |
103 |
> |
#else |
104 |
> |
potential = potential_local; |
105 |
|
#endif // is_mpi |
106 |
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|
107 |
+ |
#ifdef IS_MPI |
108 |
+ |
/* |
109 |
+ |
std::cerr << "node " << worldRank << ": after pot = " << potential << "\n"; |
110 |
+ |
*/ |
111 |
+ |
#endif |
112 |
+ |
|
113 |
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return potential; |
114 |
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} |
115 |
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|
123 |
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|
124 |
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double Thermo::getTemperature(){ |
125 |
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|
126 |
< |
const double kb = 1.9872179E-3; // boltzman's constant in kcal/(mol K) |
126 |
> |
const double kb = 1.9872156E-3; // boltzman's constant in kcal/(mol K) |
127 |
|
double temperature; |
128 |
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|
129 |
< |
int ndf = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented |
121 |
< |
- entry_plug->n_constraints - 3; |
122 |
< |
|
123 |
< |
temperature = ( 2.0 * this->getKinetic() ) / ( ndf * kb ); |
129 |
> |
temperature = ( 2.0 * this->getKinetic() ) / ((double)info->ndf * kb ); |
130 |
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return temperature; |
131 |
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} |
132 |
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|
133 |
< |
double Thermo::getPressure(){ |
133 |
> |
double Thermo::getEnthalpy() { |
134 |
|
|
135 |
< |
// const double conv_Pa_atm = 9.901E-6; // convert Pa -> atm |
136 |
< |
// const double conv_internal_Pa = 1.661E-7; //convert amu/(fs^2 A) -> Pa |
137 |
< |
// const double conv_A_m = 1.0E-10; //convert A -> m |
135 |
> |
const double e_convert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2 |
136 |
> |
double u, p, v; |
137 |
> |
double press[3][3]; |
138 |
|
|
139 |
< |
return 0.0; |
139 |
> |
u = this->getTotalE(); |
140 |
> |
|
141 |
> |
this->getPressureTensor(press); |
142 |
> |
p = (press[0][0] + press[1][1] + press[2][2]) / 3.0; |
143 |
> |
|
144 |
> |
v = this->getVolume(); |
145 |
> |
|
146 |
> |
return (u + (p*v)/e_convert); |
147 |
|
} |
148 |
|
|
149 |
+ |
double Thermo::getVolume() { |
150 |
+ |
|
151 |
+ |
return info->boxVol; |
152 |
+ |
} |
153 |
+ |
|
154 |
+ |
double Thermo::getPressure() { |
155 |
+ |
|
156 |
+ |
// Relies on the calculation of the full molecular pressure tensor |
157 |
+ |
|
158 |
+ |
const double p_convert = 1.63882576e8; |
159 |
+ |
double press[3][3]; |
160 |
+ |
double pressure; |
161 |
+ |
|
162 |
+ |
this->getPressureTensor(press); |
163 |
+ |
|
164 |
+ |
pressure = p_convert * (press[0][0] + press[1][1] + press[2][2]) / 3.0; |
165 |
+ |
|
166 |
+ |
return pressure; |
167 |
+ |
} |
168 |
+ |
|
169 |
+ |
double Thermo::getPressureX() { |
170 |
+ |
|
171 |
+ |
// Relies on the calculation of the full molecular pressure tensor |
172 |
+ |
|
173 |
+ |
const double p_convert = 1.63882576e8; |
174 |
+ |
double press[3][3]; |
175 |
+ |
double pressureX; |
176 |
+ |
|
177 |
+ |
this->getPressureTensor(press); |
178 |
+ |
|
179 |
+ |
pressureX = p_convert * press[0][0]; |
180 |
+ |
|
181 |
+ |
return pressureX; |
182 |
+ |
} |
183 |
+ |
|
184 |
+ |
double Thermo::getPressureY() { |
185 |
+ |
|
186 |
+ |
// Relies on the calculation of the full molecular pressure tensor |
187 |
+ |
|
188 |
+ |
const double p_convert = 1.63882576e8; |
189 |
+ |
double press[3][3]; |
190 |
+ |
double pressureY; |
191 |
+ |
|
192 |
+ |
this->getPressureTensor(press); |
193 |
+ |
|
194 |
+ |
pressureY = p_convert * press[1][1]; |
195 |
+ |
|
196 |
+ |
return pressureY; |
197 |
+ |
} |
198 |
+ |
|
199 |
+ |
double Thermo::getPressureZ() { |
200 |
+ |
|
201 |
+ |
// Relies on the calculation of the full molecular pressure tensor |
202 |
+ |
|
203 |
+ |
const double p_convert = 1.63882576e8; |
204 |
+ |
double press[3][3]; |
205 |
+ |
double pressureZ; |
206 |
+ |
|
207 |
+ |
this->getPressureTensor(press); |
208 |
+ |
|
209 |
+ |
pressureZ = p_convert * press[2][2]; |
210 |
+ |
|
211 |
+ |
return pressureZ; |
212 |
+ |
} |
213 |
+ |
|
214 |
+ |
|
215 |
+ |
void Thermo::getPressureTensor(double press[3][3]){ |
216 |
+ |
// returns pressure tensor in units amu*fs^-2*Ang^-1 |
217 |
+ |
// routine derived via viral theorem description in: |
218 |
+ |
// Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322 |
219 |
+ |
|
220 |
+ |
const double e_convert = 4.184e-4; |
221 |
+ |
|
222 |
+ |
double molmass, volume; |
223 |
+ |
double vcom[3]; |
224 |
+ |
double p_local[9], p_global[9]; |
225 |
+ |
int i, j, k, nMols; |
226 |
+ |
Molecule* molecules; |
227 |
+ |
|
228 |
+ |
nMols = info->n_mol; |
229 |
+ |
molecules = info->molecules; |
230 |
+ |
//tau = info->tau; |
231 |
+ |
|
232 |
+ |
// use velocities of molecular centers of mass and molecular masses: |
233 |
+ |
for (i=0; i < 9; i++) { |
234 |
+ |
p_local[i] = 0.0; |
235 |
+ |
p_global[i] = 0.0; |
236 |
+ |
} |
237 |
+ |
|
238 |
+ |
for (i=0; i < nMols; i++) { |
239 |
+ |
molmass = molecules[i].getCOMvel(vcom); |
240 |
+ |
|
241 |
+ |
p_local[0] += molmass * (vcom[0] * vcom[0]); |
242 |
+ |
p_local[1] += molmass * (vcom[0] * vcom[1]); |
243 |
+ |
p_local[2] += molmass * (vcom[0] * vcom[2]); |
244 |
+ |
p_local[3] += molmass * (vcom[1] * vcom[0]); |
245 |
+ |
p_local[4] += molmass * (vcom[1] * vcom[1]); |
246 |
+ |
p_local[5] += molmass * (vcom[1] * vcom[2]); |
247 |
+ |
p_local[6] += molmass * (vcom[2] * vcom[0]); |
248 |
+ |
p_local[7] += molmass * (vcom[2] * vcom[1]); |
249 |
+ |
p_local[8] += molmass * (vcom[2] * vcom[2]); |
250 |
+ |
} |
251 |
+ |
|
252 |
+ |
// Get total for entire system from MPI. |
253 |
+ |
|
254 |
+ |
#ifdef IS_MPI |
255 |
+ |
MPI_Allreduce(p_local,p_global,9,MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); |
256 |
+ |
#else |
257 |
+ |
for (i=0; i<9; i++) { |
258 |
+ |
p_global[i] = p_local[i]; |
259 |
+ |
} |
260 |
+ |
#endif // is_mpi |
261 |
+ |
|
262 |
+ |
volume = this->getVolume(); |
263 |
+ |
|
264 |
+ |
for(i = 0; i < 3; i++) { |
265 |
+ |
for (j = 0; j < 3; j++) { |
266 |
+ |
k = 3*i + j; |
267 |
+ |
press[i][j] = (p_global[k] + info->tau[k]*e_convert) / volume; |
268 |
+ |
|
269 |
+ |
} |
270 |
+ |
} |
271 |
+ |
} |
272 |
+ |
|
273 |
|
void Thermo::velocitize() { |
274 |
|
|
275 |
< |
double x,y; |
276 |
< |
double vx, vy, vz; |
140 |
< |
double jx, jy, jz; |
141 |
< |
int i, vr, vd; // velocity randomizer loop counters |
275 |
> |
double aVel[3], aJ[3], I[3][3]; |
276 |
> |
int i, j, vr, vd; // velocity randomizer loop counters |
277 |
|
double vdrift[3]; |
143 |
– |
double mtot = 0.0; |
278 |
|
double vbar; |
279 |
|
const double kb = 8.31451e-7; // kb in amu, angstroms, fs, etc. |
280 |
|
double av2; |
281 |
|
double kebar; |
148 |
– |
int ndf; // number of degrees of freedom |
149 |
– |
int ndfRaw; // the raw number of degrees of freedom |
282 |
|
int n_atoms; |
283 |
|
Atom** atoms; |
284 |
|
DirectionalAtom* dAtom; |
286 |
|
int n_oriented; |
287 |
|
int n_constraints; |
288 |
|
|
289 |
< |
atoms = entry_plug->atoms; |
290 |
< |
n_atoms = entry_plug->n_atoms; |
291 |
< |
temperature = entry_plug->target_temp; |
292 |
< |
n_oriented = entry_plug->n_oriented; |
293 |
< |
n_constraints = entry_plug->n_constraints; |
289 |
> |
atoms = info->atoms; |
290 |
> |
n_atoms = info->n_atoms; |
291 |
> |
temperature = info->target_temp; |
292 |
> |
n_oriented = info->n_oriented; |
293 |
> |
n_constraints = info->n_constraints; |
294 |
|
|
295 |
< |
|
296 |
< |
ndfRaw = 3 * n_atoms + 3 * n_oriented; |
165 |
< |
ndf = ndfRaw - n_constraints - 3; |
166 |
< |
kebar = kb * temperature * (double)ndf / ( 2.0 * (double)ndfRaw ); |
295 |
> |
kebar = kb * temperature * (double)info->ndfRaw / |
296 |
> |
( 2.0 * (double)info->ndf ); |
297 |
|
|
298 |
|
for(vr = 0; vr < n_atoms; vr++){ |
299 |
|
|
301 |
|
|
302 |
|
av2 = 2.0 * kebar / atoms[vr]->getMass(); |
303 |
|
vbar = sqrt( av2 ); |
304 |
< |
|
304 |
> |
|
305 |
|
// vbar = sqrt( 8.31451e-7 * temperature / atoms[vr]->getMass() ); |
306 |
|
|
307 |
|
// picks random velocities from a gaussian distribution |
308 |
|
// centered on vbar |
309 |
|
|
310 |
< |
vx = vbar * gaussStream->getGaussian(); |
311 |
< |
vy = vbar * gaussStream->getGaussian(); |
312 |
< |
vz = vbar * gaussStream->getGaussian(); |
310 |
> |
for (j=0; j<3; j++) |
311 |
> |
aVel[j] = vbar * gaussStream->getGaussian(); |
312 |
> |
|
313 |
> |
atoms[vr]->setVel( aVel ); |
314 |
|
|
184 |
– |
atoms[vr]->set_vx( vx ); |
185 |
– |
atoms[vr]->set_vy( vy ); |
186 |
– |
atoms[vr]->set_vz( vz ); |
315 |
|
} |
316 |
+ |
|
317 |
+ |
// Get the Center of Mass drift velocity. |
318 |
+ |
|
319 |
+ |
getCOMVel(vdrift); |
320 |
|
|
321 |
|
// Corrects for the center of mass drift. |
322 |
|
// sums all the momentum and divides by total mass. |
191 |
– |
|
192 |
– |
mtot = 0.0; |
193 |
– |
vdrift[0] = 0.0; |
194 |
– |
vdrift[1] = 0.0; |
195 |
– |
vdrift[2] = 0.0; |
196 |
– |
for(vd = 0; vd < n_atoms; vd++){ |
197 |
– |
|
198 |
– |
vdrift[0] += atoms[vd]->get_vx() * atoms[vd]->getMass(); |
199 |
– |
vdrift[1] += atoms[vd]->get_vy() * atoms[vd]->getMass(); |
200 |
– |
vdrift[2] += atoms[vd]->get_vz() * atoms[vd]->getMass(); |
201 |
– |
|
202 |
– |
mtot += atoms[vd]->getMass(); |
203 |
– |
} |
204 |
– |
|
205 |
– |
for (vd = 0; vd < 3; vd++) { |
206 |
– |
vdrift[vd] = vdrift[vd] / mtot; |
207 |
– |
} |
208 |
– |
|
323 |
|
|
324 |
|
for(vd = 0; vd < n_atoms; vd++){ |
325 |
|
|
326 |
< |
vx = atoms[vd]->get_vx(); |
213 |
< |
vy = atoms[vd]->get_vy(); |
214 |
< |
vz = atoms[vd]->get_vz(); |
326 |
> |
atoms[vd]->getVel(aVel); |
327 |
|
|
328 |
< |
|
329 |
< |
vx -= vdrift[0]; |
330 |
< |
vy -= vdrift[1]; |
331 |
< |
vz -= vdrift[2]; |
220 |
< |
|
221 |
< |
atoms[vd]->set_vx(vx); |
222 |
< |
atoms[vd]->set_vy(vy); |
223 |
< |
atoms[vd]->set_vz(vz); |
328 |
> |
for (j=0; j < 3; j++) |
329 |
> |
aVel[j] -= vdrift[j]; |
330 |
> |
|
331 |
> |
atoms[vd]->setVel( aVel ); |
332 |
|
} |
333 |
|
if( n_oriented ){ |
334 |
|
|
337 |
|
if( atoms[i]->isDirectional() ){ |
338 |
|
|
339 |
|
dAtom = (DirectionalAtom *)atoms[i]; |
340 |
+ |
dAtom->getI( I ); |
341 |
+ |
|
342 |
+ |
for (j = 0 ; j < 3; j++) { |
343 |
|
|
344 |
< |
vbar = sqrt( 2.0 * kebar * dAtom->getIxx() ); |
345 |
< |
jx = vbar * gaussStream->getGaussian(); |
344 |
> |
vbar = sqrt( 2.0 * kebar * I[j][j] ); |
345 |
> |
aJ[j] = vbar * gaussStream->getGaussian(); |
346 |
|
|
347 |
< |
vbar = sqrt( 2.0 * kebar * dAtom->getIyy() ); |
237 |
< |
jy = vbar * gaussStream->getGaussian(); |
347 |
> |
} |
348 |
|
|
349 |
< |
vbar = sqrt( 2.0 * kebar * dAtom->getIzz() ); |
350 |
< |
jz = vbar * gaussStream->getGaussian(); |
241 |
< |
|
242 |
< |
dAtom->setJx( jx ); |
243 |
< |
dAtom->setJy( jy ); |
244 |
< |
dAtom->setJz( jz ); |
349 |
> |
dAtom->setJ( aJ ); |
350 |
> |
|
351 |
|
} |
352 |
|
} |
353 |
|
} |
354 |
|
} |
355 |
+ |
|
356 |
+ |
void Thermo::getCOMVel(double vdrift[3]){ |
357 |
+ |
|
358 |
+ |
double mtot, mtot_local; |
359 |
+ |
double aVel[3], amass; |
360 |
+ |
double vdrift_local[3]; |
361 |
+ |
int vd, n_atoms, j; |
362 |
+ |
Atom** atoms; |
363 |
+ |
|
364 |
+ |
// We are very careless here with the distinction between n_atoms and n_local |
365 |
+ |
// We should really fix this before someone pokes an eye out. |
366 |
+ |
|
367 |
+ |
n_atoms = info->n_atoms; |
368 |
+ |
atoms = info->atoms; |
369 |
+ |
|
370 |
+ |
mtot_local = 0.0; |
371 |
+ |
vdrift_local[0] = 0.0; |
372 |
+ |
vdrift_local[1] = 0.0; |
373 |
+ |
vdrift_local[2] = 0.0; |
374 |
+ |
|
375 |
+ |
for(vd = 0; vd < n_atoms; vd++){ |
376 |
+ |
|
377 |
+ |
amass = atoms[vd]->getMass(); |
378 |
+ |
atoms[vd]->getVel( aVel ); |
379 |
+ |
|
380 |
+ |
for(j = 0; j < 3; j++) |
381 |
+ |
vdrift_local[j] += aVel[j] * amass; |
382 |
+ |
|
383 |
+ |
mtot_local += amass; |
384 |
+ |
} |
385 |
+ |
|
386 |
+ |
#ifdef IS_MPI |
387 |
+ |
MPI_Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
388 |
+ |
MPI_Allreduce(vdrift_local,vdrift,3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
389 |
+ |
#else |
390 |
+ |
mtot = mtot_local; |
391 |
+ |
for(vd = 0; vd < 3; vd++) { |
392 |
+ |
vdrift[vd] = vdrift_local[vd]; |
393 |
+ |
} |
394 |
+ |
#endif |
395 |
+ |
|
396 |
+ |
for (vd = 0; vd < 3; vd++) { |
397 |
+ |
vdrift[vd] = vdrift[vd] / mtot; |
398 |
+ |
} |
399 |
+ |
|
400 |
+ |
} |
401 |
+ |
|
402 |
+ |
void Thermo::getCOM(double COM[3]){ |
403 |
+ |
|
404 |
+ |
double mtot, mtot_local; |
405 |
+ |
double aPos[3], amass; |
406 |
+ |
double COM_local[3]; |
407 |
+ |
int i, n_atoms, j; |
408 |
+ |
Atom** atoms; |
409 |
+ |
|
410 |
+ |
// We are very careless here with the distinction between n_atoms and n_local |
411 |
+ |
// We should really fix this before someone pokes an eye out. |
412 |
+ |
|
413 |
+ |
n_atoms = info->n_atoms; |
414 |
+ |
atoms = info->atoms; |
415 |
+ |
|
416 |
+ |
mtot_local = 0.0; |
417 |
+ |
COM_local[0] = 0.0; |
418 |
+ |
COM_local[1] = 0.0; |
419 |
+ |
COM_local[2] = 0.0; |
420 |
+ |
|
421 |
+ |
for(i = 0; i < n_atoms; i++){ |
422 |
+ |
|
423 |
+ |
amass = atoms[i]->getMass(); |
424 |
+ |
atoms[i]->getPos( aPos ); |
425 |
+ |
|
426 |
+ |
for(j = 0; j < 3; j++) |
427 |
+ |
COM_local[j] += aPos[j] * amass; |
428 |
+ |
|
429 |
+ |
mtot_local += amass; |
430 |
+ |
} |
431 |
+ |
|
432 |
+ |
#ifdef IS_MPI |
433 |
+ |
MPI_Allreduce(&mtot_local,&mtot,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
434 |
+ |
MPI_Allreduce(COM_local,COM,3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
435 |
+ |
#else |
436 |
+ |
mtot = mtot_local; |
437 |
+ |
for(i = 0; i < 3; i++) { |
438 |
+ |
COM[i] = COM_local[i]; |
439 |
+ |
} |
440 |
+ |
#endif |
441 |
+ |
|
442 |
+ |
for (i = 0; i < 3; i++) { |
443 |
+ |
COM[i] = COM[i] / mtot; |
444 |
+ |
} |
445 |
+ |
} |