Changeset 1b2aa1 for molecuilder/src/datacreator.cpp
- Timestamp:
- Jul 23, 2009, 12:14:13 PM (16 years ago)
- Children:
- f39735
- Parents:
- a41b50
- File:
-
- 1 edited
-
molecuilder/src/datacreator.cpp (modified) (26 diffs)
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- Added
- Removed
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molecuilder/src/datacreator.cpp
ra41b50 r1b2aa1 19 19 bool OpenOutputFile(ofstream &output, const char *dir, const char *filename) 20 20 { 21 22 23 24 25 26 27 28 21 stringstream name; 22 name << dir << "/" << filename; 23 output.open(name.str().c_str(), ios::out); 24 if (output == NULL) { 25 cout << "Unable to open " << name.str() << " for writing, is directory correct?" << endl; 26 return false; 27 } 28 return true; 29 29 }; 30 30 … … 37 37 bool AppendOutputFile(ofstream &output, const char *dir, const char *filename) 38 38 { 39 40 41 42 43 44 45 46 39 stringstream name; 40 name << dir << "/" << filename; 41 output.open(name.str().c_str(), ios::app); 42 if (output == NULL) { 43 cout << "Unable to open " << name.str() << " for writing, is directory correct?" << endl; 44 return false; 45 } 46 return true; 47 47 }; 48 48 … … 56 56 bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum) 57 57 { 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 58 stringstream filename; 59 ofstream output; 60 61 filename << prefix << ".dat"; 62 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 63 cout << msg << endl; 64 output << "# " << msg << ", created on " << datum; 65 output << "#Order\tFrag.No.\t" << Fragments.Header << endl; 66 for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) { 67 for(int i=KeySet.FragmentsPerOrder[BondOrder];i--;) { 68 for(int j=Fragments.RowCounter[ KeySet.OrderSet[BondOrder][i] ];j--;) 69 for(int k=Fragments.ColumnCounter;k--;) 70 Fragments.Matrix[Fragments.MatrixCounter][j][k] += Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][k]; 71 } 72 output << BondOrder+1 << "\t" << KeySet.FragmentsPerOrder[BondOrder]; 73 for (int l=0;l<Fragments.ColumnCounter;l++) 74 output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter]-1 ][l]; 75 output << endl; 76 } 77 output.close(); 78 return true; 79 79 }; 80 80 … … 89 89 bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum) 90 90 { 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 91 stringstream filename; 92 ofstream output; 93 94 filename << prefix << ".dat"; 95 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 96 cout << msg << endl; 97 output << "# " << msg << ", created on " << datum; 98 output << "#Order\tFrag.No.\t" << Fragments.Header << endl; 99 Fragments.SetLastMatrix(Energy.Matrix[Energy.MatrixCounter],0); 100 for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) { 101 for(int i=KeySet.FragmentsPerOrder[BondOrder];i--;) { 102 for(int j=Fragments.RowCounter[ KeySet.OrderSet[BondOrder][i] ];j--;) 103 for(int k=Fragments.ColumnCounter;k--;) 104 Fragments.Matrix[Fragments.MatrixCounter][j][k] -= Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][k]; 105 } 106 output << BondOrder+1 << "\t" << KeySet.FragmentsPerOrder[BondOrder]; 107 for (int l=0;l<Fragments.ColumnCounter;l++) 108 if (fabs(Energy.Matrix[Energy.MatrixCounter][ Energy.RowCounter[Energy.MatrixCounter]-1 ][l]) < MYEPSILON) 109 output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter]-1 ][l]; 110 else 111 output << scientific << "\t" << (Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter]-1 ][l] / Energy.Matrix[Energy.MatrixCounter][ Energy.RowCounter[Energy.MatrixCounter]-1 ][l]); 112 output << endl; 113 } 114 output.close(); 115 return true; 116 116 }; 117 117 … … 126 126 bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateForce)(class MatrixContainer &, int)) 127 127 { 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 128 stringstream filename; 129 ofstream output; 130 131 filename << prefix << ".dat"; 132 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 133 cout << msg << endl; 134 output << "# " << msg << ", created on " << datum; 135 output << "# Order\tFrag.No.\t" << Fragments.Header << endl; 136 Fragments.SetLastMatrix(0.,0); 137 for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) { 138 Fragments.SumSubForces(Fragments, KeySet, BondOrder, 1.); 139 output << BondOrder+1 << "\t" << KeySet.FragmentsPerOrder[BondOrder]; 140 CreateForce(Fragments, Fragments.MatrixCounter); 141 for (int l=0;l<Fragments.ColumnCounter;l++) 142 output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter] ][l]; 143 output << endl; 144 } 145 output.close(); 146 return true; 147 147 }; 148 148 … … 158 158 bool CreateDataDeltaForcesOrder(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateForce)(class MatrixContainer &, int)) 159 159 { 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 160 stringstream filename; 161 ofstream output; 162 163 filename << prefix << ".dat"; 164 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 165 cout << msg << endl; 166 output << "# " << msg << ", created on " << datum; 167 output << "# Order\tFrag.No.\t" << Fragments.Header << endl; 168 Fragments.SetLastMatrix(Force.Matrix[Force.MatrixCounter],0); 169 for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) { 170 Fragments.SumSubForces(Fragments, KeySet, BondOrder, -1.); 171 output << BondOrder+1 << "\t" << KeySet.FragmentsPerOrder[BondOrder]; 172 CreateForce(Fragments, Fragments.MatrixCounter); 173 for (int l=0;l<Fragments.ColumnCounter;l++) 174 output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter] ][l]; 175 output << endl; 176 } 177 output.close(); 178 return true; 179 179 }; 180 180 … … 190 190 bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum) 191 191 { 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 } 216 // 217 218 // 219 // 220 221 222 223 224 225 226 192 stringstream filename; 193 ofstream output; 194 double norm = 0.; 195 196 filename << prefix << ".dat"; 197 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 198 cout << msg << endl; 199 output << "# " << msg << ", created on " << datum; 200 output << "# AtomNo\t" << Fragments.Header << endl; 201 Fragments.SetLastMatrix(Force.Matrix[Force.MatrixCounter], 0); 202 for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) { 203 //cout << "Current order is " << BondOrder << "." << endl; 204 Fragments.SumSubForces(Fragments, KeySet, BondOrder, -1.); 205 // errors per atom 206 output << endl << "#Order\t" << BondOrder+1 << endl; 207 for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 208 output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t"; 209 for (int l=0;l<Fragments.ColumnCounter;l++) { 210 if (((l+1) % 3) == 0) { 211 norm = 0.; 212 for (int m=0;m<NDIM;m++) 213 norm += Force.Matrix[Force.MatrixCounter][ j ][l+m]*Force.Matrix[Force.MatrixCounter][ j ][l+m]; 214 norm = sqrt(norm); 215 } 216 // if (norm < MYEPSILON) 217 output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t"; 218 // else 219 // output << scientific << (Fragments.Matrix[Fragments.MatrixCounter][ j ][l] / norm) << "\t"; 220 } 221 output << endl; 222 } 223 output << endl; 224 } 225 output.close(); 226 return true; 227 227 }; 228 228 … … 237 237 bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum) 238 238 { 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 239 stringstream filename; 240 ofstream output; 241 242 filename << prefix << ".dat"; 243 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 244 cout << msg << endl; 245 output << "# " << msg << ", created on " << datum; 246 output << "# AtomNo\t" << Fragments.Header << endl; 247 for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) { 248 //cout << "Current order is " << BondOrder << "." << endl; 249 Fragments.SumSubForces(Fragments, KeySet, BondOrder, 1.); 250 // errors per atom 251 output << endl << "#Order\t" << BondOrder+1 << endl; 252 for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 253 output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t"; 254 for (int l=0;l<Fragments.ColumnCounter;l++) 255 output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t"; 256 output << endl; 257 } 258 output << endl; 259 } 260 output.close(); 261 return true; 262 262 }; 263 263 … … 266 266 bool CreateDataFragment(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateFragment)(class MatrixContainer &, int)) 267 267 { 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 268 stringstream filename; 269 ofstream output; 270 271 filename << prefix << ".dat"; 272 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 273 cout << msg << endl; 274 output << "# " << msg << ", created on " << datum << endl; 275 output << "#Order\tFrag.No.\t" << Fragment.Header << endl; 276 for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) { 277 for(int i=0;i<KeySet.FragmentsPerOrder[BondOrder];i++) { 278 output << BondOrder+1 << "\t" << KeySet.OrderSet[BondOrder][i]+1; 279 CreateFragment(Fragment, KeySet.OrderSet[BondOrder][i]); 280 for (int l=0;l<Fragment.ColumnCounter;l++) 281 output << scientific << "\t" << Fragment.Matrix[ KeySet.OrderSet[BondOrder][i] ][ Fragment.RowCounter[ KeySet.OrderSet[BondOrder][i] ] ][l]; 282 output << endl; 283 } 284 } 285 output.close(); 286 return true; 287 287 }; 288 288 … … 294 294 void CreateMaxFragmentOrder(class MatrixContainer &Fragments, class KeySetsContainer &KeySet, int BondOrder) 295 295 { 296 297 298 299 300 301 302 303 296 for(int j=Fragments.RowCounter[ Fragments.MatrixCounter ];j--;) { 297 for(int i=KeySet.FragmentsPerOrder[BondOrder];i--;) { 298 if (fabs(Fragments.Matrix[ Fragments.MatrixCounter ][j][1]) < fabs(Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][1])) { 299 for (int k=Fragments.ColumnCounter;k--;) 300 Fragments.Matrix[ Fragments.MatrixCounter ][j][k] = Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][k]; 301 } 302 } 303 } 304 304 }; 305 305 … … 311 311 void CreateMinFragmentOrder(class MatrixContainer &Fragments, class KeySetsContainer &KeySet, int BondOrder) 312 312 { 313 314 315 do {// first get a minimum value unequal to 0316 317 318 319 320 321 322 323 324 325 326 313 for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 314 int i=0; 315 do { // first get a minimum value unequal to 0 316 for (int k=Fragments.ColumnCounter;k--;) 317 Fragments.Matrix[ Fragments.MatrixCounter ][j][k] = Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][k]; 318 i++; 319 } while ((fabs(Fragments.Matrix[ Fragments.MatrixCounter ][j][1]) < MYEPSILON) && (i<KeySet.FragmentsPerOrder[BondOrder])); 320 for(;i<KeySet.FragmentsPerOrder[BondOrder];i++) { // then find lowest 321 if (fabs(Fragments.Matrix[ Fragments.MatrixCounter ][j][1]) > fabs(Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][1])) { 322 for (int k=Fragments.ColumnCounter;k--;) 323 Fragments.Matrix[ Fragments.MatrixCounter ][j][k] = Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][k]; 324 } 325 } 326 } 327 327 }; 328 328 … … 331 331 bool CreateDataFragmentOrder(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateFragmentOrder)(class MatrixContainer &, class KeySetsContainer &, int)) 332 332 { 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 333 stringstream filename; 334 ofstream output; 335 336 filename << prefix << ".dat"; 337 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 338 cout << msg << endl; 339 output << "# " << msg << ", created on " << datum; 340 output << "#Order\tFrag.No.\t" << Fragment.Header << endl; 341 // max 342 for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) { 343 Fragment.SetLastMatrix(0.,0); 344 CreateFragmentOrder(Fragment, KeySet, BondOrder); 345 output << BondOrder+1 << "\t" << KeySet.FragmentsPerOrder[BondOrder]; 346 for (int l=0;l<Fragment.ColumnCounter;l++) 347 output << scientific << "\t" << Fragment.Matrix[ Fragment.MatrixCounter ][ Fragment.RowCounter[ Fragment.MatrixCounter ]-1 ][l]; 348 output << endl; 349 } 350 output.close(); 351 return true; 352 352 }; 353 353 … … 358 358 void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber) 359 359 { 360 361 Energy.Matrix[MatrixNumber][ Energy.RowCounter[MatrixNumber] ] [k] =Energy.Matrix[MatrixNumber][ Energy.RowCounter[MatrixNumber]-1 ] [k];360 for(int k=0;k<Energy.ColumnCounter;k++) 361 Energy.Matrix[MatrixNumber][ Energy.RowCounter[MatrixNumber] ] [k] = Energy.Matrix[MatrixNumber][ Energy.RowCounter[MatrixNumber]-1 ] [k]; 362 362 }; 363 363 … … 369 369 void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber) 370 370 { 371 372 373 374 375 376 377 378 379 380 Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l+m]= Force.Matrix[MatrixNumber][ k ][l+m];381 382 383 384 385 386 387 388 389 if ((fabs(tmp) > MYEPSILON) && (tmp < stored)) {// current force is greater than stored390 391 Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l+m]= Force.Matrix[MatrixNumber][ k ][l+m];392 393 394 395 371 for (int l=Force.ColumnCounter;l--;) 372 Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = 0.; 373 for (int l=5;l<Force.ColumnCounter;l+=3) { 374 double stored = 0; 375 int k=0; 376 do { 377 for (int m=NDIM;m--;) { 378 stored += Force.Matrix[MatrixNumber][ k ][l+m] 379 * Force.Matrix[MatrixNumber][ k ][l+m]; 380 Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l+m] = Force.Matrix[MatrixNumber][ k ][l+m]; 381 } 382 k++; 383 } while ((fabs(stored) < MYEPSILON) && (k<Force.RowCounter[MatrixNumber])); 384 for (;k<Force.RowCounter[MatrixNumber];k++) { 385 double tmp = 0; 386 for (int m=NDIM;m--;) 387 tmp += Force.Matrix[MatrixNumber][ k ][l+m] 388 * Force.Matrix[MatrixNumber][ k ][l+m]; 389 if ((fabs(tmp) > MYEPSILON) && (tmp < stored)) { // current force is greater than stored 390 for (int m=NDIM;m--;) 391 Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l+m] = Force.Matrix[MatrixNumber][ k ][l+m]; 392 stored = tmp; 393 } 394 } 395 } 396 396 }; 397 397 … … 399 399 * Results are stored in the matrix ForceMatrix::MatrixCounter of \a Force. 400 400 * \param Force ForceMatrix class containing matrix values 401 401 * \param MatrixNumber the index for the ForceMatrix::matrix array 402 402 */ 403 403 void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber) 404 404 { 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 405 int divisor = 0; 406 for (int l=Force.ColumnCounter;l--;) 407 Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = 0.; 408 for (int l=5;l<Force.ColumnCounter;l+=3) { 409 double tmp = 0; 410 for (int k=Force.RowCounter[MatrixNumber];k--;) { 411 double norm = 0.; 412 for (int m=NDIM;m--;) 413 norm += Force.Matrix[MatrixNumber][ k ][l+m] 414 * Force.Matrix[MatrixNumber][ k ][l+m]; 415 tmp += sqrt(norm); 416 if (fabs(norm) > MYEPSILON) divisor++; 417 } 418 tmp /= (double)divisor; 419 Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = tmp; 420 } 421 421 }; 422 422 … … 428 428 void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber) 429 429 { 430 431 432 433 434 435 436 437 if (tmp > stored) {// current force is greater than stored438 439 Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l+m]= Force.Matrix[MatrixNumber][ k ][l+m];440 441 442 443 430 for (int l=5;l<Force.ColumnCounter;l+=3) { 431 double stored = 0; 432 for (int k=Force.RowCounter[MatrixNumber];k--;) { 433 double tmp = 0; 434 for (int m=NDIM;m--;) 435 tmp += Force.Matrix[MatrixNumber][ k ][l+m] 436 * Force.Matrix[MatrixNumber][ k ][l+m]; 437 if (tmp > stored) { // current force is greater than stored 438 for (int m=NDIM;m--;) 439 Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l+m] = Force.Matrix[MatrixNumber][ k ][l+m]; 440 stored = tmp; 441 } 442 } 443 } 444 444 }; 445 445 … … 450 450 void CreateSameForce(class MatrixContainer &Force, int MatrixNumber) 451 451 { 452 452 // does nothing 453 453 }; 454 454 … … 460 460 void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber) 461 461 { 462 463 464 465 466 467 462 for (int l=Force.ColumnCounter;l--;) 463 Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = 0.; 464 for (int l=0;l<Force.ColumnCounter;l++) { 465 for (int k=Force.RowCounter[MatrixNumber];k--;) 466 Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] += Force.Matrix[MatrixNumber][k][l]; 467 } 468 468 }; 469 469 … … 480 480 void CreatePlotHeader(ofstream &output, const char *prefix, const int keycolumns, const char *key, const char *logscale, const char *extraline, const int mxtics, const int xtics, const char *xlabel, const char *ylabel) 481 481 { 482 483 484 485 486 487 488 489 490 491 492 493 494 495 482 //output << "#!/home/heber/build/pyxplot/pyxplot" << endl << endl; 483 output << "reset" << endl; 484 output << "set keycolumns "<< keycolumns << endl; 485 output << "set key " << key << endl; 486 output << "set mxtics "<< mxtics << endl; 487 output << "set xtics "<< xtics << endl; 488 if (logscale != NULL) 489 output << "set logscale " << logscale << endl; 490 if (extraline != NULL) 491 output << extraline << endl; 492 output << "set xlabel '" << xlabel << "'" << endl; 493 output << "set ylabel '" << ylabel << "'" << endl; 494 output << "set terminal eps color" << endl; 495 output << "set output '"<< prefix << ".eps'" << endl; 496 496 }; 497 497 … … 517 517 bool CreatePlotOrder(class MatrixContainer &Matrix, const class KeySetsContainer &KeySet, const char *dir, const char *prefix, const int keycolumns, const char *key, const char *logscale, const char *extraline, const int mxtics, const int xtics, const char *xlabel, const char *ylabel, const char *xrange, const char *yrange, const char *xargument, const char *uses, void (*CreatePlotLines)(ofstream &, class MatrixContainer &, const char *, const char *, const char *)) 518 518 { 519 520 521 522 523 524 525 526 527 528 519 stringstream filename; 520 ofstream output; 521 522 filename << prefix << ".pyx"; 523 if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 524 CreatePlotHeader(output, prefix, keycolumns, key, logscale, extraline, mxtics, xtics, xlabel, ylabel); 525 output << "plot " << xrange << " " << yrange << " \\" << endl; 526 CreatePlotLines(output, Matrix, prefix, xargument, uses); 527 output.close(); 528 return true; 529 529 }; 530 530 … … 538 538 void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses) 539 539 { 540 541 542 543 544 545 546 547 548 549 550 551 552 540 stringstream line(Energy.Header); 541 string token; 542 543 getline(line, token, '\t'); 544 for (int i=2; i<= Energy.ColumnCounter;i++) { 545 getline(line, token, '\t'); 546 while (token[0] == ' ') // remove leading white spaces 547 token.erase(0,1); 548 output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":(abs($" << i+2 << ")) " << uses; 549 if (i != (Energy.ColumnCounter)) 550 output << ", \\"; 551 output << endl; 552 } 553 553 }; 554 554 … … 562 562 void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses) 563 563 { 564 565 566 567 568 569 570 571 572 573 574 575 576 564 stringstream line(Energy.Header); 565 string token; 566 567 getline(line, token, '\t'); 568 for (int i=1; i<= Energy.ColumnCounter;i++) { 569 getline(line, token, '\t'); 570 while (token[0] == ' ') // remove leading white spaces 571 token.erase(0,1); 572 output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":" << i+2 << " " << uses; 573 if (i != (Energy.ColumnCounter)) 574 output << ", \\"; 575 output << endl; 576 } 577 577 }; 578 578 … … 586 586 void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses) 587 587 { 588 589 590 591 592 593 594 595 596 597 598 599 600 token.erase(token.length(), 1);// kill residual index char (the '0')601 602 603 604 605 606 607 588 stringstream line(Force.Header); 589 string token; 590 591 getline(line, token, '\t'); 592 getline(line, token, '\t'); 593 getline(line, token, '\t'); 594 getline(line, token, '\t'); 595 getline(line, token, '\t'); 596 for (int i=7; i< Force.ColumnCounter;i+=NDIM) { 597 getline(line, token, '\t'); 598 while (token[0] == ' ') // remove leading white spaces 599 token.erase(0,1); 600 token.erase(token.length(), 1); // kill residual index char (the '0') 601 output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":(sqrt($" << i+1 << "*$" << i+1 << "+$" << i+2 << "*$" << i+2 << "+$" << i+3 << "*$" << i+3 << ")) " << uses; 602 if (i != (Force.ColumnCounter-1)) 603 output << ", \\"; 604 output << endl; 605 getline(line, token, '\t'); 606 getline(line, token, '\t'); 607 } 608 608 }; 609 609 … … 617 617 void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses) 618 618 { 619 620 621 622 623 624 625 626 627 628 629 630 631 token.erase(token.length(), 1);// kill residual index char (the '0')632 633 634 635 636 637 638 619 stringstream line(Force.Header); 620 string token; 621 622 getline(line, token, '\t'); 623 getline(line, token, '\t'); 624 getline(line, token, '\t'); 625 getline(line, token, '\t'); 626 getline(line, token, '\t'); 627 for (int i=7; i< Force.ColumnCounter;i+=NDIM) { 628 getline(line, token, '\t'); 629 while (token[0] == ' ') // remove leading white spaces 630 token.erase(0,1); 631 token.erase(token.length(), 1); // kill residual index char (the '0') 632 output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":(abs($" << i+1 << ")) " << uses; 633 if (i != (Force.ColumnCounter-1)) 634 output << ", \\"; 635 output << endl; 636 getline(line, token, '\t'); 637 getline(line, token, '\t'); 638 } 639 639 }; 640 640 … … 648 648 void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses) 649 649 { 650 651 652 653 654 655 656 657 658 659 660 661 662 663 token.erase(token.length(), 1);// kill residual index char (the '0')664 665 666 667 668 669 670 650 stringstream line(Force.Header); 651 char *fillcolor[5] = {"black", "red", "blue", "green", "cyan"}; 652 string token; 653 654 getline(line, token, '\t'); 655 getline(line, token, '\t'); 656 getline(line, token, '\t'); 657 getline(line, token, '\t'); 658 getline(line, token, '\t'); 659 for (int i=7; i< Force.ColumnCounter;i+=NDIM) { 660 getline(line, token, '\t'); 661 while (token[0] == ' ') // remove leading white spaces 662 token.erase(0,1); 663 token.erase(token.length(), 1); // kill residual index char (the '0') 664 output << "'" << prefix << ".dat' title '" << token << "' using ($" << xargument << "+" << fixed << setprecision(1) << (double)((i-7)/3)*0.2 << "):(sqrt($" << i+1 << "*$" << i+1 << "+$" << i+2 << "*$" << i+2 << "+$" << i+3 << "*$" << i+3 << ")) " << uses << " " << fillcolor[(i-7)/3]; 665 if (i != (Force.ColumnCounter-1)) 666 output << ", \\"; 667 output << endl; 668 getline(line, token, '\t'); 669 getline(line, token, '\t'); 670 } 671 671 }; 672 672 … … 680 680 void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses) 681 681 { 682 683 684 685 686 687 688 689 690 691 692 693 694 695 token.erase(token.length(), 1);// kill residual index char (the '0')696 697 698 699 700 701 702 703 }; 682 stringstream line(Force.Header); 683 char *fillcolor[5] = {"black", "red", "blue", "green", "cyan"}; 684 string token; 685 686 getline(line, token, '\t'); 687 getline(line, token, '\t'); 688 getline(line, token, '\t'); 689 getline(line, token, '\t'); 690 getline(line, token, '\t'); 691 for (int i=7; i< Force.ColumnCounter;i+=NDIM) { 692 getline(line, token, '\t'); 693 while (token[0] == ' ') // remove leading white spaces 694 token.erase(0,1); 695 token.erase(token.length(), 1); // kill residual index char (the '0') 696 output << "'" << prefix << ".dat' title '" << token << "' using ($" << xargument << "+" << fixed << setprecision(1) << (double)((i-7)/3)*0.2 << "):" << i+1 << " " << uses << " " << fillcolor[(i-7)/3]; 697 if (i != (Force.ColumnCounter-1)) 698 output << ", \\"; 699 output << endl; 700 getline(line, token, '\t'); 701 getline(line, token, '\t'); 702 } 703 };
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