Changeset 12f57b for molecuilder/src/molecule_dynamics.cpp
- Timestamp:
- Mar 18, 2010, 11:33:54 AM (16 years ago)
- Children:
- 6acc8e4
- Parents:
- f87c2a
- git-author:
- Frederik Heber <heber@…> (03/18/10 10:26:55)
- git-committer:
- Frederik Heber <heber@…> (03/18/10 11:33:54)
- File:
-
- 1 edited
-
molecuilder/src/molecule_dynamics.cpp (modified) (3 diffs)
Legend:
- Unmodified
- Added
- Removed
-
molecuilder/src/molecule_dynamics.cpp
rf87c2a r12f57b 306 306 for (int i=mol->AtomCount; i--;) // now each single entry in the DoubleList should be <=1 307 307 if (Params.DoubleList[i] > 1) { 308 eLog() << Verbose(0) << "Failed to create an injective PermutationMap!" << endl;308 DoeLog(0) && (eLog()<< Verbose(0) << "Failed to create an injective PermutationMap!" << endl); 309 309 performCriticalExit(); 310 310 } … … 428 428 } 429 429 if (Potential > Params.PenaltyConstants[2]) { 430 eLog() << Verbose(1) << "The two-step permutation procedure did not maintain injectivity!" << endl;430 DoeLog(1) && (eLog()<< Verbose(1) << "The two-step permutation procedure did not maintain injectivity!" << endl); 431 431 exit(255); 432 432 } 433 433 //Log() << Verbose(0) << endl; 434 434 } else { 435 eLog() << Verbose(1) << *Runner << " was not the owner of " << *Sprinter << "!" << endl;435 DoeLog(1) && (eLog()<< Verbose(1) << *Runner << " was not the owner of " << *Sprinter << "!" << endl); 436 436 exit(255); 437 437 } … … 568 568 // parse file into ForceMatrix 569 569 if (!Force.ParseMatrix(file, 0,0,0)) { 570 eLog() << Verbose(0) << "Could not parse Force Matrix file " << file << "." << endl;570 DoeLog(0) && (eLog()<< Verbose(0) << "Could not parse Force Matrix file " << file << "." << endl); 571 571 performCriticalExit(); 572 572 return false; 573 573 } 574 574 if (Force.RowCounter[0] != AtomCount) { 575 eLog() << Verbose(0) << "Mismatch between number of atoms in file " << Force.RowCounter[0] << " and in molecule " << AtomCount << "." << endl;575 DoeLog(0) && (eLog()<< Verbose(0) << "Mismatch between number of atoms in file " << Force.RowCounter[0] << " and in molecule " << AtomCount << "." << endl); 576 576 performCriticalExit(); 577 577 return false;
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