79 |
|
} |
80 |
|
|
81 |
|
//calcResistanceTensor(); |
82 |
< |
calcDiffusionTensor(); |
83 |
< |
|
84 |
< |
/* |
85 |
< |
int nbeads = beads_.size(); |
86 |
< |
DynamicRectMatrix<double> B(3*nbeads, 3*nbeads); |
87 |
< |
DynamicRectMatrix<double> C(3*nbeads, 3*nbeads); |
88 |
< |
Mat3x3d I; |
89 |
< |
I(0, 0) = 1.0; |
90 |
< |
I(1, 1) = 1.0; |
91 |
< |
I(2, 2) = 1.0; |
92 |
< |
|
93 |
< |
for (std::size_t i = 0; i < nbeads; ++i) { |
94 |
< |
for (std::size_t j = 0; j < nbeads; ++j) { |
95 |
< |
Mat3x3d Tij; |
96 |
< |
if (i != j ) { |
97 |
< |
Vector3d Rij = beads_[i].pos - beads_[j].pos; |
98 |
< |
double rij = Rij.length(); |
99 |
< |
double rij2 = rij * rij; |
100 |
< |
double sumSigma2OverRij2 = ((beads_[i].radius*beads_[i].radius) + (beads_[i].radius*beads_[i].radius)) / rij2; |
101 |
< |
Mat3x3d tmpMat; |
102 |
< |
tmpMat = outProduct(Rij, Rij) / rij2; |
103 |
< |
double constant = 8.0 * NumericConstant::PI * viscosity_ * rij; |
104 |
< |
Tij = ((1.0 + sumSigma2OverRij2/3.0) * I + (1.0 - sumSigma2OverRij2) * tmpMat ) / constant; |
105 |
< |
}else { |
106 |
< |
double constant = 1.0 / (6.0 * NumericConstant::PI * viscosity_ * beads_[i].radius); |
107 |
< |
Tij(0, 0) = constant; |
108 |
< |
Tij(1, 1) = constant; |
109 |
< |
Tij(2, 2) = constant; |
110 |
< |
} |
111 |
< |
B.setSubMatrix(i*3, j*3, Tij); |
112 |
< |
std::cout << Tij << std::endl; |
113 |
< |
} |
114 |
< |
} |
115 |
< |
|
116 |
< |
std::cout << "B=\n" |
117 |
< |
<< B << std::endl; |
118 |
< |
//invert B Matrix |
119 |
< |
invertMatrix(B, C); |
120 |
< |
|
121 |
< |
std::cout << "C=\n" |
122 |
< |
<< C << std::endl; |
123 |
< |
|
124 |
< |
//prepare U Matrix relative to arbitrary origin O(0.0, 0.0, 0.0) |
125 |
< |
std::vector<Mat3x3d> U; |
126 |
< |
for (int i = 0; i < nbeads; ++i) { |
127 |
< |
Mat3x3d currU; |
128 |
< |
currU.setupSkewMat(beads_[i].pos); |
129 |
< |
U.push_back(currU); |
130 |
< |
} |
131 |
< |
|
132 |
< |
//calculate Xi matrix at arbitrary origin O |
133 |
< |
Mat3x3d Xitt; |
134 |
< |
Mat3x3d Xirr; |
135 |
< |
Mat3x3d Xitr; |
136 |
< |
|
137 |
< |
//calculate the total volume |
138 |
< |
|
139 |
< |
double volume = 0.0; |
140 |
< |
for (std::vector<BeadParam>::iterator iter = beads_.begin(); iter != beads_.end(); ++iter) { |
141 |
< |
volume += 4.0/3.0 * NumericConstant::PI * pow((*iter).radius,3); |
142 |
< |
} |
143 |
< |
|
144 |
< |
for (std::size_t i = 0; i < nbeads; ++i) { |
145 |
< |
for (std::size_t j = 0; j < nbeads; ++j) { |
146 |
< |
Mat3x3d Cij; |
147 |
< |
C.getSubMatrix(i*3, j*3, Cij); |
148 |
< |
|
149 |
< |
Xitt += Cij; |
150 |
< |
Xitr += U[i] * Cij; |
151 |
< |
//Xirr += -U[i] * Cij * U[j]; |
152 |
< |
Xirr += -U[i] * Cij * U[j] + (0.166*6 * viscosity_ * volume) * I; |
153 |
< |
} |
154 |
< |
} |
155 |
< |
|
156 |
< |
//invert Xi to get Diffusion Tensor at arbitrary origin O |
157 |
< |
RectMatrix<double, 6, 6> Xi; |
158 |
< |
RectMatrix<double, 6, 6> Do; |
159 |
< |
Xi.setSubMatrix(0, 0, Xitt); |
160 |
< |
Xi.setSubMatrix(0, 3, Xitr.transpose()); |
161 |
< |
Xi.setSubMatrix(3, 0, Xitr); |
162 |
< |
Xi.setSubMatrix(3, 3, Xirr); |
163 |
< |
//invertMatrix(Xi, Do); |
164 |
< |
double kt = OOPSEConstant::kB * temperature_ * 1.66E-2; |
165 |
< |
//Do *= kt; |
166 |
< |
|
167 |
< |
|
168 |
< |
Mat3x3d Dott; //translational diffusion tensor at arbitrary origin O |
169 |
< |
Mat3x3d Dorr; //rotational diffusion tensor at arbitrary origin O |
170 |
< |
Mat3x3d Dotr; //translation-rotation couplingl diffusion tensor at arbitrary origin O |
171 |
< |
|
172 |
< |
const static Mat3x3d zeroMat(0.0); |
173 |
< |
|
174 |
< |
Mat3x3d XittInv(0.0); |
175 |
< |
XittInv = Xitt.inverse(); |
176 |
< |
|
177 |
< |
//Xirr may not be inverted,if it one of the diagonal element is zero, for example |
178 |
< |
//( a11 a12 0) |
179 |
< |
//( a21 a22 0) |
180 |
< |
//( 0 0 0) |
181 |
< |
Mat3x3d XirrInv; |
182 |
< |
XirrInv = Xirr.inverse(); |
183 |
< |
|
184 |
< |
Mat3x3d tmp; |
185 |
< |
Mat3x3d tmpInv; |
186 |
< |
tmp = Xitt - Xitr.transpose() * XirrInv * Xitr; |
187 |
< |
tmpInv = tmp.inverse(); |
188 |
< |
|
189 |
< |
Dott = kt * tmpInv; |
190 |
< |
Dotr = -kt*XirrInv * Xitr * tmpInv* 1.0E8; |
191 |
< |
|
192 |
< |
tmp = Xirr - Xitr * XittInv * Xitr.transpose(); |
193 |
< |
tmpInv = tmp.inverse(); |
194 |
< |
|
195 |
< |
Dorr = kt * tmpInv*1.0E16; |
196 |
< |
|
197 |
< |
//Do.getSubMatrix(0, 0 , Dott); |
198 |
< |
//Do.getSubMatrix(3, 0, Dotr); |
199 |
< |
//Do.getSubMatrix(3, 3, Dorr); |
200 |
< |
|
201 |
< |
//calculate center of diffusion |
202 |
< |
tmp(0, 0) = Dorr(1, 1) + Dorr(2, 2); |
203 |
< |
tmp(0, 1) = - Dorr(0, 1); |
204 |
< |
tmp(0, 2) = -Dorr(0, 2); |
205 |
< |
tmp(1, 0) = -Dorr(0, 1); |
206 |
< |
tmp(1, 1) = Dorr(0, 0) + Dorr(2, 2); |
207 |
< |
tmp(1, 2) = -Dorr(1, 2); |
208 |
< |
tmp(2, 0) = -Dorr(0, 2); |
209 |
< |
tmp(2, 1) = -Dorr(1, 2); |
210 |
< |
tmp(2, 2) = Dorr(1, 1) + Dorr(0, 0); |
211 |
< |
|
212 |
< |
Vector3d tmpVec; |
213 |
< |
tmpVec[0] = Dotr(1, 2) - Dotr(2, 1); |
214 |
< |
tmpVec[1] = Dotr(2, 0) - Dotr(0, 2); |
215 |
< |
tmpVec[2] = Dotr(0, 1) - Dotr(1, 0); |
216 |
< |
|
217 |
< |
tmpInv = tmp.inverse(); |
218 |
< |
|
219 |
< |
Vector3d rod = tmpInv * tmpVec; |
220 |
< |
|
221 |
< |
//calculate Diffusion Tensor at center of diffusion |
222 |
< |
Mat3x3d Uod; |
223 |
< |
Uod.setupSkewMat(rod); |
224 |
< |
|
225 |
< |
Mat3x3d Ddtt; //translational diffusion tensor at diffusion center |
226 |
< |
Mat3x3d Ddtr; //rotational diffusion tensor at diffusion center |
227 |
< |
Mat3x3d Ddrr; //translation-rotation couplingl diffusion tensor at diffusion tensor |
228 |
< |
|
229 |
< |
Ddtt = Dott - Uod * Dorr * Uod + Dotr.transpose() * Uod - Uod * Dotr; |
230 |
< |
Ddrr = Dorr; |
231 |
< |
Ddtr = Dotr + Dorr * Uod; |
232 |
< |
|
233 |
< |
props_.diffCenter = rod; |
234 |
< |
props_.transDiff = Ddtt; |
235 |
< |
props_.transRotDiff = Ddtr; |
236 |
< |
props_.rotDiff = Ddrr; |
237 |
< |
*/ |
82 |
> |
calcDiffusionTensor(); |
83 |
|
return true; |
84 |
|
} |
85 |
|
|
86 |
|
void HydrodynamicsModel::calcResistanceTensor() { |
242 |
– |
|
243 |
– |
int nbeads = beads_.size(); |
244 |
– |
DynamicRectMatrix<double> B(3*nbeads, 3*nbeads); |
245 |
– |
DynamicRectMatrix<double> C(3*nbeads, 3*nbeads); |
246 |
– |
Mat3x3d I; |
247 |
– |
I(0, 0) = 1.0; |
248 |
– |
I(1, 1) = 1.0; |
249 |
– |
I(2, 2) = 1.0; |
250 |
– |
|
251 |
– |
for (std::size_t i = 0; i < nbeads; ++i) { |
252 |
– |
for (std::size_t j = 0; j < nbeads; ++j) { |
253 |
– |
Mat3x3d Tij; |
254 |
– |
if (i != j ) { |
255 |
– |
Vector3d Rij = beads_[i].pos - beads_[j].pos; |
256 |
– |
double rij = Rij.length(); |
257 |
– |
double rij2 = rij * rij; |
258 |
– |
double sumSigma2OverRij2 = ((beads_[i].radius*beads_[i].radius) + (beads_[i].radius*beads_[i].radius)) / rij2; |
259 |
– |
Mat3x3d tmpMat; |
260 |
– |
tmpMat = outProduct(Rij, Rij) / rij2; |
261 |
– |
double constant = 8.0 * NumericConstant::PI * viscosity_ * rij; |
262 |
– |
Tij = ((1.0 + sumSigma2OverRij2/3.0) * I + (1.0 - sumSigma2OverRij2) * tmpMat ) / constant; |
263 |
– |
}else { |
264 |
– |
double constant = 1.0 / (6.0 * NumericConstant::PI * viscosity_ * beads_[i].radius); |
265 |
– |
Tij(0, 0) = constant; |
266 |
– |
Tij(1, 1) = constant; |
267 |
– |
Tij(2, 2) = constant; |
268 |
– |
} |
269 |
– |
B.setSubMatrix(i*3, j*3, Tij); |
270 |
– |
} |
271 |
– |
} |
272 |
– |
|
273 |
– |
|
274 |
– |
//invert B Matrix |
275 |
– |
invertMatrix(B, C); |
276 |
– |
|
277 |
– |
//prepare U Matrix relative to arbitrary origin O(0.0, 0.0, 0.0) |
278 |
– |
std::vector<Mat3x3d> U; |
279 |
– |
for (int i = 0; i < nbeads; ++i) { |
280 |
– |
Mat3x3d currU; |
281 |
– |
currU.setupSkewMat(beads_[i].pos); |
282 |
– |
U.push_back(currU); |
283 |
– |
} |
284 |
– |
|
285 |
– |
//calculate Xi matrix at arbitrary origin O |
286 |
– |
Mat3x3d Xiott; |
287 |
– |
Mat3x3d Xiorr; |
288 |
– |
Mat3x3d Xiotr; |
289 |
– |
|
290 |
– |
//calculate the total volume |
291 |
– |
|
292 |
– |
double volume = 0.0; |
293 |
– |
for (std::vector<BeadParam>::iterator iter = beads_.begin(); iter != beads_.end(); ++iter) { |
294 |
– |
volume += 4.0/3.0 * NumericConstant::PI * pow((*iter).radius,3); |
295 |
– |
} |
296 |
– |
|
297 |
– |
for (std::size_t i = 0; i < nbeads; ++i) { |
298 |
– |
for (std::size_t j = 0; j < nbeads; ++j) { |
299 |
– |
Mat3x3d Cij; |
300 |
– |
C.getSubMatrix(i*3, j*3, Cij); |
301 |
– |
|
302 |
– |
Xiott += Cij; |
303 |
– |
Xiotr += U[i] * Cij; |
304 |
– |
//Xiorr += -U[i] * Cij * U[j]; |
305 |
– |
Xiorr += -U[i] * Cij * U[j] + (6 * viscosity_ * volume) * I; |
306 |
– |
} |
307 |
– |
} |
308 |
– |
|
309 |
– |
Mat3x3d tmp; |
310 |
– |
Mat3x3d tmpInv; |
311 |
– |
Vector3d tmpVec; |
312 |
– |
tmp(0, 0) = Xiott(1, 1) + Xiott(2, 2); |
313 |
– |
tmp(0, 1) = - Xiott(0, 1); |
314 |
– |
tmp(0, 2) = -Xiott(0, 2); |
315 |
– |
tmp(1, 0) = -Xiott(0, 1); |
316 |
– |
tmp(1, 1) = Xiott(0, 0) + Xiott(2, 2); |
317 |
– |
tmp(1, 2) = -Xiott(1, 2); |
318 |
– |
tmp(2, 0) = -Xiott(0, 2); |
319 |
– |
tmp(2, 1) = -Xiott(1, 2); |
320 |
– |
tmp(2, 2) = Xiott(1, 1) + Xiott(0, 0); |
321 |
– |
tmpVec[0] = Xiotr(2, 1) - Xiotr(1, 2); |
322 |
– |
tmpVec[1] = Xiotr(0, 2) - Xiotr(2, 0); |
323 |
– |
tmpVec[2] = Xiotr(1, 0) - Xiotr(0, 1); |
324 |
– |
tmpInv = tmp.inverse(); |
325 |
– |
Vector3d ror = tmpInv * tmpVec; //center of resistance |
326 |
– |
Mat3x3d Uor; |
327 |
– |
Uor.setupSkewMat(ror); |
328 |
– |
|
329 |
– |
Mat3x3d Xirtt; |
330 |
– |
Mat3x3d Xirrr; |
331 |
– |
Mat3x3d Xirtr; |
332 |
– |
|
333 |
– |
Xirtt = Xiott; |
334 |
– |
Xirtr = (Xiotr - Uor * Xiott) * 1E-8; |
335 |
– |
Xirrr = Xiorr - Uor * Xiott * Uor + Xiotr * Uor - Uor * Xiotr.transpose() * 1E-16; |
336 |
– |
/* |
337 |
– |
SquareMatrix<double,6> Xir6x6; |
338 |
– |
SquareMatrix<double,6> Dr6x6; |
339 |
– |
|
340 |
– |
Xir6x6.setSubMatrix(0, 0, Xirtt); |
341 |
– |
Xir6x6.setSubMatrix(0, 3, Xirtr.transpose()); |
342 |
– |
Xir6x6.setSubMatrix(3, 0, Xirtr); |
343 |
– |
Xir6x6.setSubMatrix(3, 3, Xirrr); |
344 |
– |
|
345 |
– |
invertMatrix(Xir6x6, Dr6x6); |
346 |
– |
Mat3x3d Drtt; |
347 |
– |
Mat3x3d Drtr; |
348 |
– |
Mat3x3d Drrr; |
349 |
– |
Dr6x6.getSubMatrix(0, 0, Drtt); |
350 |
– |
Dr6x6.getSubMatrix(3, 0, Drtr); |
351 |
– |
Dr6x6.getSubMatrix(3, 3, Drrr); |
352 |
– |
double kt = OOPSEConstant::kB * temperature_ * 1.66E-2; |
353 |
– |
Drtt *= kt; |
354 |
– |
Drtr *= kt*1E8; |
355 |
– |
Drrr *= kt*1E16; |
356 |
– |
*/ |
357 |
– |
|
358 |
– |
const static Mat3x3d zeroMat(0.0); |
359 |
– |
|
360 |
– |
|
361 |
– |
|
362 |
– |
Mat3x3d XirttInv(0.0); |
363 |
– |
XirttInv = Xirtt.inverse(); |
364 |
– |
|
365 |
– |
//Xirr may not be inverted,if it one of the diagonal element is zero, for example |
366 |
– |
//( a11 a12 0) |
367 |
– |
//( a21 a22 0) |
368 |
– |
//( 0 0 0) |
369 |
– |
Mat3x3d XirrrInv; |
370 |
– |
XirrrInv = Xirrr.inverse(); |
371 |
– |
tmp = Xirtt - Xirtr.transpose() * XirrrInv * Xirtr; |
372 |
– |
tmpInv = tmp.inverse(); |
373 |
– |
|
374 |
– |
Mat3x3d Drtt; |
375 |
– |
Mat3x3d Drtr; |
376 |
– |
Mat3x3d Drrr; |
377 |
– |
double kt = OOPSEConstant::kB * temperature_ * 1.66E-2; |
378 |
– |
Drtt = kt * tmpInv; |
379 |
– |
Drtr = -kt*XirrrInv * Xirtr * tmpInv* 1.0E8; |
380 |
– |
|
381 |
– |
tmp = Xirrr - Xirtr * XirttInv * Xirtr.transpose(); |
382 |
– |
tmpInv = tmp.inverse(); |
383 |
– |
|
384 |
– |
Drrr = kt * tmpInv*1.0E16; |
385 |
– |
|
386 |
– |
std::cout << "-----------------------------------------\n"; |
387 |
– |
std::cout << "center of resistance :" << std::endl; |
388 |
– |
std::cout << ror << std::endl; |
389 |
– |
std::cout << "resistant tensor at center of resistance" << std::endl; |
390 |
– |
std::cout << "translation:" << std::endl; |
391 |
– |
std::cout << Xirtt << std::endl; |
392 |
– |
std::cout << "translation-rotation:" << std::endl; |
393 |
– |
std::cout << Xirtr << std::endl; |
394 |
– |
std::cout << "rotation:" << std::endl; |
395 |
– |
std::cout << Xirrr << std::endl; |
396 |
– |
std::cout << "diffusion tensor at center of resistance" << std::endl; |
397 |
– |
std::cout << "translation:" << std::endl; |
398 |
– |
std::cout << Drtt << std::endl; |
399 |
– |
std::cout << "translation-rotation:" << std::endl; |
400 |
– |
std::cout << Drtr << std::endl; |
401 |
– |
std::cout << "rotation:" << std::endl; |
402 |
– |
std::cout << Drrr << std::endl; |
403 |
– |
std::cout << "-----------------------------------------\n"; |
404 |
– |
|
87 |
|
} |
88 |
|
|
89 |
|
void HydrodynamicsModel::calcDiffusionTensor() { |
147 |
|
|
148 |
|
Xitt += Cij; |
149 |
|
Xitr += U[i] * Cij; |
468 |
– |
//Xirr += -U[i] * Cij * U[j]; |
150 |
|
Xirr += -U[i] * Cij * U[j] + (6 * viscosity_ * volume) * I; |
151 |
|
} |
152 |
|
} |
153 |
|
|
154 |
< |
//invert Xi to get Diffusion Tensor at arbitrary origin O |
155 |
< |
RectMatrix<double, 6, 6> Xi; |
156 |
< |
RectMatrix<double, 6, 6> Do; |
157 |
< |
Xi.setSubMatrix(0, 0, Xitt); |
477 |
< |
Xi.setSubMatrix(0, 3, Xitr.transpose()); |
478 |
< |
Xi.setSubMatrix(3, 0, Xitr); |
479 |
< |
Xi.setSubMatrix(3, 3, Xirr); |
480 |
< |
//invertMatrix(Xi, Do); |
481 |
< |
//double kt = OOPSEConstant::kB * temperature_ * 1.66E-2; |
154 |
> |
const double convertConstant = 6.023; //convert poise.angstrom to amu/fs |
155 |
> |
Xitt *= convertConstant; |
156 |
> |
Xitr *= convertConstant; |
157 |
> |
Xirr *= convertConstant; |
158 |
|
|
159 |
< |
//1 poise = 0.1 N.S/m^2 = 1.661E-3 amu/ (Angstrom*fs) |
484 |
< |
double kt = OOPSEConstant::kB * temperature_ * 1.66E-3; |
159 |
> |
double kt = OOPSEConstant::kB * temperature_; |
160 |
|
|
161 |
|
Mat3x3d Dott; //translational diffusion tensor at arbitrary origin O |
162 |
|
Mat3x3d Dorr; //rotational diffusion tensor at arbitrary origin O |
167 |
|
Mat3x3d XittInv(0.0); |
168 |
|
XittInv = Xitt.inverse(); |
169 |
|
|
495 |
– |
//Xirr may not be inverted,if it one of the diagonal element is zero, for example |
496 |
– |
//( a11 a12 0) |
497 |
– |
//( a21 a22 0) |
498 |
– |
//( 0 0 0) |
170 |
|
Mat3x3d XirrInv; |
171 |
|
XirrInv = Xirr.inverse(); |
172 |
|
|
175 |
|
tmp = Xitt - Xitr.transpose() * XirrInv * Xitr; |
176 |
|
tmpInv = tmp.inverse(); |
177 |
|
|
178 |
< |
//Dott = kt * tmpInv; //unit in A^2/fs |
179 |
< |
Dott = tmpInv; |
509 |
< |
//Dotr = -kt*XirrInv * Xitr * tmpInv*1E8; |
510 |
< |
//Dotr = -kt*XirrInv * Xitr * tmpInv; |
511 |
< |
Dotr = -XirrInv* Xitr * tmpInv; |
178 |
> |
Dott = kt*tmpInv; |
179 |
> |
Dotr = -kt*XirrInv * Xitr * tmpInv; |
180 |
|
|
181 |
|
tmp = Xirr - Xitr * XittInv * Xitr.transpose(); |
182 |
|
tmpInv = tmp.inverse(); |
183 |
|
|
184 |
< |
//Dorr = kt * tmpInv*1E16; |
185 |
< |
//Dorr = kt * tmpInv; |
518 |
< |
Dorr = tmpInv; |
184 |
> |
Dorr = kt * tmpInv; |
185 |
> |
|
186 |
|
//calculate center of diffusion |
187 |
|
tmp(0, 0) = Dorr(1, 1) + Dorr(2, 2); |
188 |
|
tmp(0, 1) = - Dorr(0, 1); |
228 |
|
SquareMatrix<double, 6> Xid; |
229 |
|
invertMatrix(Dd, Xid); |
230 |
|
|
231 |
< |
Ddtt *= kt; |
232 |
< |
Ddtr *= kt; |
566 |
< |
Ddrr *= kt; |
567 |
< |
Xid /= 1.66E-3; |
231 |
> |
//Xidtt in units of kcal*fs*mol^-1*Ang^-2 |
232 |
> |
Xid *= OOPSEConstant::kb*temperature_; |
233 |
|
|
234 |
|
Xid.getSubMatrix(0, 0, props_.Xidtt); |
235 |
|
Xid.getSubMatrix(0, 3, props_.Xidrt); |
236 |
|
Xid.getSubMatrix(3, 0, props_.Xidtr); |
237 |
|
Xid.getSubMatrix(3, 3, props_.Xidrr); |
238 |
|
|
239 |
< |
/* |
239 |
> |
|
240 |
|
std::cout << "center of diffusion :" << std::endl; |
241 |
|
std::cout << rod << std::endl; |
242 |
< |
std::cout << "diffusion tensor at center of diffusion" << std::endl; |
243 |
< |
std::cout << "translation:" << std::endl; |
242 |
> |
std::cout << "diffusion tensor at center of diffusion " << std::endl; |
243 |
> |
std::cout << "translation(A^2/fs) :" << std::endl; |
244 |
|
std::cout << Ddtt << std::endl; |
245 |
< |
std::cout << "translation-rotation:" << std::endl; |
245 |
> |
std::cout << "translation-rotation(A^3/fs):" << std::endl; |
246 |
|
std::cout << Ddtr << std::endl; |
247 |
< |
std::cout << "rotation:" << std::endl; |
247 |
> |
std::cout << "rotation(A^4/fs):" << std::endl; |
248 |
|
std::cout << Ddrr << std::endl; |
249 |
< |
*/ |
249 |
> |
|
250 |
> |
std::cout << "resistance tensor at center of diffusion " << std::endl; |
251 |
> |
std::cout << "translation(kcal*fs*mol^-1*Ang^-2) :" << std::endl; |
252 |
> |
std::cout << props_.Xidtt << std::endl; |
253 |
> |
std::cout << "rotation-translation (kcal*fs*mol^-1*Ang^-3):" << std::endl; |
254 |
> |
std::cout << props_.Xidrt << std::endl; |
255 |
> |
std::cout << "translation-rotation(kcal*fs*mol^-1*Ang^-3):" << std::endl; |
256 |
> |
std::cout << props_.Xidtr << std::endl; |
257 |
> |
std::cout << "rotation(kcal*fs*mol^-1*Ang^-4):" << std::endl; |
258 |
> |
std::cout << props_.Xidrr << std::endl; |
259 |
> |
|
260 |
|
|
261 |
|
} |
262 |
|
|