Changeset 6beb99 for molecuilder/src
- Timestamp:
- Jul 8, 2008, 1:12:55 PM (17 years ago)
- Children:
- 207a3e
- Parents:
- 0ab37b
- File:
-
- 1 edited
-
molecuilder/src/molecules.cpp (modified) (5 diffs)
Legend:
- Unmodified
- Added
- Removed
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molecuilder/src/molecules.cpp
r0ab37b r6beb99 3746 3746 bool flag = true; 3747 3747 3748 *out << Verbose( 1) << "Begin of ScanForPeriodicCorrection." << endl;3748 *out << Verbose(2) << "Begin of ScanForPeriodicCorrection." << endl; 3749 3749 3750 3750 ColorList = (enum Shading *) Malloc(sizeof(enum Shading)*AtomCount, "molecule::ScanForPeriodicCorrection: *ColorList"); … … 3760 3760 for (int i=NDIM;i--;) { 3761 3761 tmp = fabs(Binder->leftatom->x.x[i] - Binder->rightatom->x.x[i]); 3762 *out << Verbose(3) << "Checking " << i << "th distance of " << *Binder->leftatom << " to " << *Binder->rightatom << ": " << tmp << "." << endl;3762 //*out << Verbose(3) << "Checking " << i << "th distance of " << *Binder->leftatom << " to " << *Binder->rightatom << ": " << tmp << "." << endl; 3763 3763 if (tmp > BondDistance) { 3764 3764 OtherBinder = Binder->next; // note down binding partner for later re-insertion 3765 3765 unlink(Binder); // unlink bond 3766 *out << Verbose(2) << "Correcting at bond " << *Binder << "." << endl;3766 //*out << Verbose(2) << "Correcting at bond " << *Binder << "." << endl; 3767 3767 flag = true; 3768 3768 break; … … 3778 3778 } 3779 3779 TranslationVector.MatrixMultiplication(matrix); 3780 *out << "Translation vector is ";3780 *out << Verbose(3) << "Translation vector is "; 3781 3781 TranslationVector.Output(out); 3782 3782 *out << endl; … … 3802 3802 link(Binder, OtherBinder); 3803 3803 } else { 3804 *out << Verbose( 2) << "No corrections for this fragment." << endl;3804 *out << Verbose(3) << "No corrections for this fragment." << endl; 3805 3805 } 3806 3806 //delete(CompStack); … … 3811 3811 Free((void **)&ColorList, "molecule::ScanForPeriodicCorrection: *ColorList"); 3812 3812 Free((void **)&matrix, "molecule::ScanForPeriodicCorrection: *matrix"); 3813 *out << Verbose( 1) << "End of ScanForPeriodicCorrection." << endl;3813 *out << Verbose(2) << "End of ScanForPeriodicCorrection." << endl; 3814 3814 }; 3815 3815
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