1 |
+ |
// Thermodynamic integration is not multiprocessor friendly right now |
2 |
+ |
|
3 |
|
#include <iostream> |
4 |
|
#include <stdlib.h> |
5 |
|
#include <cstdio> |
11 |
|
|
12 |
|
using namespace std; |
13 |
|
|
14 |
< |
#include "Restraints.hpp" |
15 |
< |
#include "SimInfo.hpp" |
16 |
< |
#include "simError.h" |
14 |
> |
#include "restraints/Restraints.hpp" |
15 |
> |
#include "brains/SimInfo.hpp" |
16 |
> |
#include "utils/simError.h" |
17 |
> |
#include "io/basic_ifstrstream.hpp" |
18 |
|
|
19 |
+ |
#ifdef IS_MPI |
20 |
+ |
#include<mpi.h> |
21 |
+ |
#include "brains/mpiSimulation.hpp" |
22 |
+ |
#endif // is_mpi |
23 |
+ |
|
24 |
|
#define PI 3.14159265359 |
25 |
|
#define TWO_PI 6.28318530718 |
26 |
|
|
27 |
|
Restraints::Restraints(double lambdaVal, double lambdaExp){ |
28 |
|
lambdaValue = lambdaVal; |
29 |
|
lambdaK = lambdaExp; |
30 |
< |
|
30 |
> |
vector<double> resConsts; |
31 |
|
const char *jolt = " \t\n;,"; |
32 |
|
|
33 |
|
#ifdef IS_MPI |
40 |
|
|
41 |
|
if (!springs) { |
42 |
|
sprintf(painCave.errMsg, |
43 |
< |
"In Restraints: Unable to open HarmSpringConsts.txt for reading.\n" |
44 |
< |
"\tDefault spring constants will be loaded. If you want to specify\n" |
45 |
< |
"\tspring constants, include a three line HarmSpringConsts.txt file\n" |
46 |
< |
"\tin the current directory.\n"); |
43 |
> |
"Unable to open HarmSpringConsts.txt for reading, so the\n" |
44 |
> |
"\tdefault spring constants will be loaded. If you want\n" |
45 |
> |
"\tto specify spring constants, include a three line\n" |
46 |
> |
"\tHarmSpringConsts.txt file in the execution directory.\n"); |
47 |
|
painCave.severity = OOPSE_WARNING; |
48 |
|
painCave.isFatal = 0; |
49 |
|
simError(); |
55 |
|
} else { |
56 |
|
|
57 |
|
springs.getline(inLine,999,'\n'); |
58 |
+ |
// the file is blank! |
59 |
+ |
if (springs.eof()){ |
60 |
+ |
sprintf(painCave.errMsg, |
61 |
+ |
"HarmSpringConsts.txt file is not valid.\n" |
62 |
+ |
"\tThe file should contain four rows, the last three containing\n" |
63 |
+ |
"\ta label and the spring constant value. They should be listed\n" |
64 |
+ |
"\tin the following order: kDist (positional restrant), kTheta\n" |
65 |
+ |
"\t(rot. restraint: deflection of z-axis), and kOmega (rot.\n" |
66 |
+ |
"\trestraint: rotation about the z-axis).\n"); |
67 |
+ |
painCave.severity = OOPSE_ERROR; |
68 |
+ |
painCave.isFatal = 1; |
69 |
+ |
simError(); |
70 |
+ |
} |
71 |
+ |
// read in spring constants and check to make sure it is a valid file |
72 |
|
springs.getline(inLine,999,'\n'); |
73 |
< |
token = strtok(inLine,jolt); |
74 |
< |
token = strtok(NULL,jolt); |
75 |
< |
strcpy(inValue,token); |
76 |
< |
kDist = (atof(inValue)); |
77 |
< |
springs.getline(inLine,999,'\n'); |
78 |
< |
token = strtok(inLine,jolt); |
79 |
< |
token = strtok(NULL,jolt); |
80 |
< |
strcpy(inValue,token); |
81 |
< |
kTheta = (atof(inValue)); |
82 |
< |
springs.getline(inLine,999,'\n'); |
83 |
< |
token = strtok(inLine,jolt); |
84 |
< |
token = strtok(NULL,jolt); |
85 |
< |
strcpy(inValue,token); |
86 |
< |
kOmega = (atof(inValue)); |
87 |
< |
springs.close(); |
73 |
> |
while (!springs.eof()){ |
74 |
> |
if (NULL != inLine){ |
75 |
> |
token = strtok(inLine,jolt); |
76 |
> |
token = strtok(NULL,jolt); |
77 |
> |
if (NULL != token){ |
78 |
> |
strcpy(inValue,token); |
79 |
> |
resConsts.push_back(atof(inValue)); |
80 |
> |
} |
81 |
> |
} |
82 |
> |
springs.getline(inLine,999,'\n'); |
83 |
> |
} |
84 |
> |
if (resConsts.size() == 3){ |
85 |
> |
kDist = resConsts[0]; |
86 |
> |
kTheta = resConsts[1]; |
87 |
> |
kOmega = resConsts[2]; |
88 |
> |
} |
89 |
> |
else { |
90 |
> |
sprintf(painCave.errMsg, |
91 |
> |
"HarmSpringConsts.txt file is not valid.\n" |
92 |
> |
"\tThe file should contain four rows, the last three containing\n" |
93 |
> |
"\ta label and the spring constant value. They should be listed\n" |
94 |
> |
"\tin the following order: kDist (positional restrant), kTheta\n" |
95 |
> |
"\t(rot. restraint: deflection of z-axis), and kOmega (rot.\n" |
96 |
> |
"\trestraint: rotation about the z-axis).\n"); |
97 |
> |
painCave.severity = OOPSE_ERROR; |
98 |
> |
painCave.isFatal = 1; |
99 |
> |
simError(); |
100 |
> |
} |
101 |
|
} |
102 |
|
#ifdef IS_MPI |
103 |
|
} |
125 |
|
Restraints::~Restraints(){ |
126 |
|
} |
127 |
|
|
128 |
< |
void Restraints::Calc_rVal(double position[3], int currentMol){ |
129 |
< |
delRx = position[0] - cofmPosX[currentMol]; |
130 |
< |
delRy = position[1] - cofmPosY[currentMol]; |
131 |
< |
delRz = position[2] - cofmPosZ[currentMol]; |
128 |
> |
void Restraints::Calc_rVal(double position[3], double refPosition[3]){ |
129 |
> |
delRx = position[0] - refPosition[0]; |
130 |
> |
delRy = position[1] - refPosition[1]; |
131 |
> |
delRz = position[2] - refPosition[2]; |
132 |
|
|
133 |
|
return; |
134 |
|
} |
135 |
|
|
136 |
< |
void Restraints::Calc_body_thetaVal(double matrix[3][3], int currentMol){ |
137 |
< |
ub0x = matrix[0][0]*uX0[currentMol] + matrix[0][1]*uY0[currentMol] |
138 |
< |
+ matrix[0][2]*uZ0[currentMol]; |
139 |
< |
ub0y = matrix[1][0]*uX0[currentMol] + matrix[1][1]*uY0[currentMol] |
140 |
< |
+ matrix[1][2]*uZ0[currentMol]; |
141 |
< |
ub0z = matrix[2][0]*uX0[currentMol] + matrix[2][1]*uY0[currentMol] |
142 |
< |
+ matrix[2][2]*uZ0[currentMol]; |
136 |
> |
void Restraints::Calc_body_thetaVal(double matrix[3][3], double refUnit[3]){ |
137 |
> |
ub0x = matrix[0][0]*refUnit[0] + matrix[0][1]*refUnit[1] |
138 |
> |
+ matrix[0][2]*refUnit[2]; |
139 |
> |
ub0y = matrix[1][0]*refUnit[0] + matrix[1][1]*refUnit[1] |
140 |
> |
+ matrix[1][2]*refUnit[2]; |
141 |
> |
ub0z = matrix[2][0]*refUnit[0] + matrix[2][1]*refUnit[1] |
142 |
> |
+ matrix[2][2]*refUnit[2]; |
143 |
|
|
144 |
|
normalize = sqrt(ub0x*ub0x + ub0y*ub0y + ub0z*ub0z); |
145 |
|
ub0x = ub0x/normalize; |
194 |
|
double Restraints::Calc_Restraint_Forces(vector<StuntDouble*> vecParticles){ |
195 |
|
double pos[3]; |
196 |
|
double A[3][3]; |
197 |
+ |
double refPos[3]; |
198 |
+ |
double refVec[3]; |
199 |
|
double tolerance; |
200 |
|
double tempPotent; |
201 |
|
double factor; |
202 |
|
double spaceTrq[3]; |
203 |
|
double omegaPass; |
204 |
+ |
GenericData* data; |
205 |
+ |
DoubleGenericData* doubleData; |
206 |
|
|
207 |
|
tolerance = 5.72957795131e-7; |
208 |
|
|
211 |
|
factor = 1 - pow(lambdaValue, lambdaK); |
212 |
|
|
213 |
|
for (i=0; i<vecParticles.size(); i++){ |
214 |
+ |
// obtain the current and reference positions |
215 |
+ |
vecParticles[i]->getPos(pos); |
216 |
+ |
|
217 |
+ |
data = vecParticles[i]->getProperty("refPosX"); |
218 |
+ |
if (data){ |
219 |
+ |
doubleData = dynamic_cast<DoubleGenericData*>(data); |
220 |
+ |
if (!doubleData){ |
221 |
+ |
cerr << "Can't obtain refPosX from StuntDouble\n"; |
222 |
+ |
return 0.0; |
223 |
+ |
} |
224 |
+ |
else refPos[0] = doubleData->getData(); |
225 |
+ |
} |
226 |
+ |
data = vecParticles[i]->getProperty("refPosY"); |
227 |
+ |
if (data){ |
228 |
+ |
doubleData = dynamic_cast<DoubleGenericData*>(data); |
229 |
+ |
if (!doubleData){ |
230 |
+ |
cerr << "Can't obtain refPosY from StuntDouble\n"; |
231 |
+ |
return 0.0; |
232 |
+ |
} |
233 |
+ |
else refPos[1] = doubleData->getData(); |
234 |
+ |
} |
235 |
+ |
data = vecParticles[i]->getProperty("refPosZ"); |
236 |
+ |
if (data){ |
237 |
+ |
doubleData = dynamic_cast<DoubleGenericData*>(data); |
238 |
+ |
if (!doubleData){ |
239 |
+ |
cerr << "Can't obtain refPosZ from StuntDouble\n"; |
240 |
+ |
return 0.0; |
241 |
+ |
} |
242 |
+ |
else refPos[2] = doubleData->getData(); |
243 |
+ |
} |
244 |
+ |
|
245 |
+ |
// calculate the displacement |
246 |
+ |
Calc_rVal( pos, refPos ); |
247 |
+ |
|
248 |
+ |
// calculate the derivatives |
249 |
+ |
dVdrx = -kDist*delRx; |
250 |
+ |
dVdry = -kDist*delRy; |
251 |
+ |
dVdrz = -kDist*delRz; |
252 |
+ |
|
253 |
+ |
// next we calculate the restraint forces |
254 |
+ |
restraintFrc[0] = dVdrx; |
255 |
+ |
restraintFrc[1] = dVdry; |
256 |
+ |
restraintFrc[2] = dVdrz; |
257 |
+ |
tempPotent = 0.5*kDist*(delRx*delRx + delRy*delRy + delRz*delRz); |
258 |
+ |
|
259 |
+ |
// apply the lambda scaling factor to the forces |
260 |
+ |
for (j = 0; j < 3; j++) restraintFrc[j] *= factor; |
261 |
+ |
|
262 |
+ |
// and add the temporary force to the total force |
263 |
+ |
vecParticles[i]->addFrc(restraintFrc); |
264 |
+ |
|
265 |
+ |
// if the particle is directional, we accumulate the rot. restraints |
266 |
|
if (vecParticles[i]->isDirectional()){ |
267 |
< |
vecParticles[i]->getPos(pos); |
267 |
> |
|
268 |
> |
// get the current rotation matrix and reference vector |
269 |
|
vecParticles[i]->getA(A); |
270 |
< |
Calc_rVal( pos, i ); |
271 |
< |
Calc_body_thetaVal( A, i ); |
270 |
> |
|
271 |
> |
data = vecParticles[i]->getProperty("refVectorX"); |
272 |
> |
if (data){ |
273 |
> |
doubleData = dynamic_cast<DoubleGenericData*>(data); |
274 |
> |
if (!doubleData){ |
275 |
> |
cerr << "Can't obtain refVectorX from StuntDouble\n"; |
276 |
> |
return 0.0; |
277 |
> |
} |
278 |
> |
else refVec[0] = doubleData->getData(); |
279 |
> |
} |
280 |
> |
data = vecParticles[i]->getProperty("refVectorY"); |
281 |
> |
if (data){ |
282 |
> |
doubleData = dynamic_cast<DoubleGenericData*>(data); |
283 |
> |
if (!doubleData){ |
284 |
> |
cerr << "Can't obtain refVectorY from StuntDouble\n"; |
285 |
> |
return 0.0; |
286 |
> |
} |
287 |
> |
else refVec[1] = doubleData->getData(); |
288 |
> |
} |
289 |
> |
data = vecParticles[i]->getProperty("refVectorZ"); |
290 |
> |
if (data){ |
291 |
> |
doubleData = dynamic_cast<DoubleGenericData*>(data); |
292 |
> |
if (!doubleData){ |
293 |
> |
cerr << "Can't obtain refVectorZ from StuntDouble\n"; |
294 |
> |
return 0.0; |
295 |
> |
} |
296 |
> |
else refVec[2] = doubleData->getData(); |
297 |
> |
} |
298 |
> |
|
299 |
> |
// calculate the theta and omega displacements |
300 |
> |
Calc_body_thetaVal( A, refVec ); |
301 |
|
omegaPass = vecParticles[i]->getZangle(); |
302 |
|
Calc_body_omegaVal( A, omegaPass ); |
303 |
|
|
183 |
– |
if (omega > PI || omega < -PI) |
184 |
– |
cout << "oops... " << omega << "\n"; |
185 |
– |
|
186 |
– |
// first we calculate the derivatives |
187 |
– |
dVdrx = -kDist*delRx; |
188 |
– |
dVdry = -kDist*delRy; |
189 |
– |
dVdrz = -kDist*delRz; |
190 |
– |
|
304 |
|
// uTx... and vTx... are the body-fixed z and y unit vectors |
305 |
|
uTx = 0.0; |
306 |
|
uTy = 0.0; |
309 |
|
vTy = 1.0; |
310 |
|
vTz = 0.0; |
311 |
|
|
312 |
< |
dVdux = 0; |
313 |
< |
dVduy = 0; |
314 |
< |
dVduz = 0; |
315 |
< |
dVdvx = 0; |
316 |
< |
dVdvy = 0; |
317 |
< |
dVdvz = 0; |
312 |
> |
dVdux = 0.0; |
313 |
> |
dVduy = 0.0; |
314 |
> |
dVduz = 0.0; |
315 |
> |
dVdvx = 0.0; |
316 |
> |
dVdvy = 0.0; |
317 |
> |
dVdvz = 0.0; |
318 |
|
|
319 |
|
if (fabs(theta) > tolerance) { |
320 |
|
dVdux = -(kTheta*theta/sin(theta))*ub0x; |
328 |
|
dVdvz = -(kOmega*omega/sin(omega))*vb0z; |
329 |
|
} |
330 |
|
|
331 |
< |
// next we calculate the restraint forces and torques |
219 |
< |
restraintFrc[0] = dVdrx; |
220 |
< |
restraintFrc[1] = dVdry; |
221 |
< |
restraintFrc[2] = dVdrz; |
222 |
< |
tempPotent = 0.5*kDist*(delRx*delRx + delRy*delRy + delRz*delRz); |
223 |
< |
|
331 |
> |
// next we calculate the restraint torques |
332 |
|
restraintTrq[0] = 0.0; |
333 |
|
restraintTrq[1] = 0.0; |
334 |
|
restraintTrq[2] = 0.0; |
346 |
|
tempPotent += 0.5*(kTheta*theta*theta); |
347 |
|
} |
348 |
|
|
349 |
< |
for (j = 0; j < 3; j++) { |
350 |
< |
restraintFrc[j] *= factor; |
243 |
< |
restraintTrq[j] *= factor; |
244 |
< |
} |
349 |
> |
// apply the lambda scaling factor to these torques |
350 |
> |
for (j = 0; j < 3; j++) restraintTrq[j] *= factor; |
351 |
|
|
246 |
– |
harmPotent += tempPotent; |
247 |
– |
|
352 |
|
// now we need to convert from body-fixed torques to space-fixed torques |
353 |
|
spaceTrq[0] = A[0][0]*restraintTrq[0] + A[1][0]*restraintTrq[1] |
354 |
|
+ A[2][0]*restraintTrq[2]; |
357 |
|
spaceTrq[2] = A[0][2]*restraintTrq[0] + A[1][2]*restraintTrq[1] |
358 |
|
+ A[2][2]*restraintTrq[2]; |
359 |
|
|
360 |
< |
// now it's time to pass these temporary forces and torques |
257 |
< |
// to the total forces and torques |
258 |
< |
vecParticles[i]->addFrc(restraintFrc); |
360 |
> |
// now pass this temporary torque vector to the total torque |
361 |
|
vecParticles[i]->addTrq(spaceTrq); |
362 |
|
} |
261 |
– |
} |
363 |
|
|
364 |
< |
// and we can return the appropriately scaled potential energy |
364 |
> |
// update the total harmonic potential with this object's contribution |
365 |
> |
harmPotent += tempPotent; |
366 |
> |
} |
367 |
> |
|
368 |
> |
// we can finish by returning the appropriately scaled potential energy |
369 |
|
tempPotent = harmPotent * factor; |
370 |
|
return tempPotent; |
371 |
|
} |
372 |
|
|
373 |
< |
void Restraints::Store_Init_Info(vector<StuntDouble*> vecParticles){ |
374 |
< |
double pos[3]; |
375 |
< |
double A[3][3]; |
271 |
< |
double RfromQ[3][3]; |
272 |
< |
double quat0, quat1, quat2, quat3; |
273 |
< |
double dot; |
274 |
< |
// char *token; |
275 |
< |
// char fileName[200]; |
276 |
< |
// char angleName[200]; |
277 |
< |
// char inLine[1000]; |
278 |
< |
// char inValue[200]; |
279 |
< |
const char *delimit = " \t\n;,"; |
373 |
> |
void Restraints::Write_zAngle_File(vector<StuntDouble*> vecParticles, |
374 |
> |
int currTime, |
375 |
> |
int nIntObj){ |
376 |
|
|
377 |
< |
//open the idealCrystal.in file and zAngle.ang file |
282 |
< |
strcpy(fileName, "idealCrystal.in"); |
283 |
< |
strcpy(angleName, "zAngle.ang"); |
284 |
< |
|
285 |
< |
ifstream crystalIn(fileName); |
286 |
< |
ifstream angleIn(angleName); |
377 |
> |
char zOutName[200]; |
378 |
|
|
379 |
< |
if (!crystalIn) { |
289 |
< |
sprintf(painCave.errMsg, |
290 |
< |
"Restraints Error: Unable to open idealCrystal.in for reading.\n" |
291 |
< |
"\tMake sure a reference crystal file is in the current directory.\n"); |
292 |
< |
painCave.isFatal = 1; |
293 |
< |
simError(); |
294 |
< |
|
295 |
< |
return; |
296 |
< |
} |
379 |
> |
std::cerr << nIntObj << " is the number of integrable objects\n"; |
380 |
|
|
381 |
< |
if (!angleIn) { |
299 |
< |
sprintf(painCave.errMsg, |
300 |
< |
"Restraints Warning: The lack of a zAngle.ang file is mildly\n" |
301 |
< |
"\tunsettling... This means the simulation is starting from the\n" |
302 |
< |
"\tidealCrystal.in reference configuration, so the omega values\n" |
303 |
< |
"\twill all be set to zero. If this is not the case, you should\n" |
304 |
< |
"\tquestion your results.\n"); |
305 |
< |
painCave.isFatal = 0; |
306 |
< |
simError(); |
307 |
< |
} |
308 |
< |
|
309 |
< |
// A rather specific reader for OOPSE .eor files... |
310 |
< |
// Let's read in the perfect crystal file |
311 |
< |
crystalIn.getline(inLine,999,'\n'); |
312 |
< |
crystalIn.getline(inLine,999,'\n'); |
381 |
> |
//#ifndef IS_MPI |
382 |
|
|
314 |
– |
for (i=0; i<vecParticles.size(); i++) { |
315 |
– |
crystalIn.getline(inLine,999,'\n'); |
316 |
– |
token = strtok(inLine,delimit); |
317 |
– |
token = strtok(NULL,delimit); |
318 |
– |
strcpy(inValue,token); |
319 |
– |
cofmPosX.push_back(atof(inValue)); |
320 |
– |
token = strtok(NULL,delimit); |
321 |
– |
strcpy(inValue,token); |
322 |
– |
cofmPosY.push_back(atof(inValue)); |
323 |
– |
token = strtok(NULL,delimit); |
324 |
– |
strcpy(inValue,token); |
325 |
– |
cofmPosZ.push_back(atof(inValue)); |
326 |
– |
token = strtok(NULL,delimit); |
327 |
– |
token = strtok(NULL,delimit); |
328 |
– |
token = strtok(NULL,delimit); |
329 |
– |
token = strtok(NULL,delimit); |
330 |
– |
strcpy(inValue,token); |
331 |
– |
quat0 = atof(inValue); |
332 |
– |
token = strtok(NULL,delimit); |
333 |
– |
strcpy(inValue,token); |
334 |
– |
quat1 = atof(inValue); |
335 |
– |
token = strtok(NULL,delimit); |
336 |
– |
strcpy(inValue,token); |
337 |
– |
quat2 = atof(inValue); |
338 |
– |
token = strtok(NULL,delimit); |
339 |
– |
strcpy(inValue,token); |
340 |
– |
quat3 = atof(inValue); |
341 |
– |
|
342 |
– |
// now build the rotation matrix and find the unit vectors |
343 |
– |
RfromQ[0][0] = quat0*quat0 + quat1*quat1 - quat2*quat2 - quat3*quat3; |
344 |
– |
RfromQ[0][1] = 2*(quat1*quat2 + quat0*quat3); |
345 |
– |
RfromQ[0][2] = 2*(quat1*quat3 - quat0*quat2); |
346 |
– |
RfromQ[1][0] = 2*(quat1*quat2 - quat0*quat3); |
347 |
– |
RfromQ[1][1] = quat0*quat0 - quat1*quat1 + quat2*quat2 - quat3*quat3; |
348 |
– |
RfromQ[1][2] = 2*(quat2*quat3 + quat0*quat1); |
349 |
– |
RfromQ[2][0] = 2*(quat1*quat3 + quat0*quat2); |
350 |
– |
RfromQ[2][1] = 2*(quat2*quat3 - quat0*quat1); |
351 |
– |
RfromQ[2][2] = quat0*quat0 - quat1*quat1 - quat2*quat2 + quat3*quat3; |
352 |
– |
|
353 |
– |
normalize = sqrt(RfromQ[2][0]*RfromQ[2][0] + RfromQ[2][1]*RfromQ[2][1] |
354 |
– |
+ RfromQ[2][2]*RfromQ[2][2]); |
355 |
– |
uX0.push_back(RfromQ[2][0]/normalize); |
356 |
– |
uY0.push_back(RfromQ[2][1]/normalize); |
357 |
– |
uZ0.push_back(RfromQ[2][2]/normalize); |
358 |
– |
|
359 |
– |
normalize = sqrt(RfromQ[1][0]*RfromQ[1][0] + RfromQ[1][1]*RfromQ[1][1] |
360 |
– |
+ RfromQ[1][2]*RfromQ[1][2]); |
361 |
– |
vX0.push_back(RfromQ[1][0]/normalize); |
362 |
– |
vY0.push_back(RfromQ[1][1]/normalize); |
363 |
– |
vZ0.push_back(RfromQ[1][2]/normalize); |
364 |
– |
} |
365 |
– |
|
366 |
– |
// now we can read in the zAngle.ang file |
367 |
– |
if (angleIn){ |
368 |
– |
angleIn.getline(inLine,999,'\n'); |
369 |
– |
for (i=0; i<vecParticles.size(); i++) { |
370 |
– |
angleIn.getline(inLine,999,'\n'); |
371 |
– |
token = strtok(inLine,delimit); |
372 |
– |
strcpy(inValue,token); |
373 |
– |
vecParticles[i]->setZangle(atof(inValue)); |
374 |
– |
} |
375 |
– |
} |
376 |
– |
|
377 |
– |
return; |
378 |
– |
} |
379 |
– |
|
380 |
– |
void Restraints::Write_zAngle_File(vector<StuntDouble*> vecParticles){ |
381 |
– |
|
382 |
– |
char zOutName[200]; |
383 |
– |
|
383 |
|
strcpy(zOutName,"zAngle.ang"); |
384 |
< |
|
384 |
> |
|
385 |
|
ofstream angleOut(zOutName); |
386 |
< |
angleOut << "This file contains the omega values for the .eor file\n"; |
386 |
> |
angleOut << currTime << ": omega values at this time\n"; |
387 |
|
for (i=0; i<vecParticles.size(); i++) { |
388 |
|
angleOut << vecParticles[i]->getZangle() << "\n"; |
389 |
|
} |
390 |
+ |
|
391 |
|
return; |
392 |
|
} |
393 |
|
|