Changeset 560995 for molecuilder/src/vector.cpp
- Timestamp:
- Jul 23, 2009, 12:32:48 PM (16 years ago)
- Children:
- f39735
- Parents:
- 307290
- File:
-
- 1 edited
-
molecuilder/src/vector.cpp (modified) (6 diffs)
Legend:
- Unmodified
- Added
- Removed
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molecuilder/src/vector.cpp
r307290 r560995 327 327 } 328 328 ost << ")"; 329 return ost;329 return ost; 330 330 }; 331 331 … … 517 517 bool Vector::MakeNormalVector(const Vector *y1) 518 518 { 519 bool result = false;519 bool result = false; 520 520 Vector x1; 521 521 x1.CopyVector(y1); … … 523 523 SubtractVector(&x1); 524 524 for (int i=NDIM;i--;) 525 result = result || (fabs(x[i]) > MYEPSILON);525 result = result || (fabs(x[i]) > MYEPSILON); 526 526 527 527 return result; … … 597 597 bool Vector::LSQdistance(Vector **vectors, int num) 598 598 { 599 int j;600 601 for (j=0;j<num;j++) {602 cout << Verbose(1) << j << "th atom's vector: ";603 (vectors[j])->Output((ofstream *)&cout);604 cout << endl;605 }599 int j; 600 601 for (j=0;j<num;j++) { 602 cout << Verbose(1) << j << "th atom's vector: "; 603 (vectors[j])->Output((ofstream *)&cout); 604 cout << endl; 605 } 606 606 607 607 int np = 3; 608 struct LSQ_params par;608 struct LSQ_params par; 609 609 610 610 const gsl_multimin_fminimizer_type *T = … … 627 627 /* Starting point */ 628 628 par.vectors = vectors; 629 par.num = num;630 631 for (i=NDIM;i--;)632 gsl_vector_set(y, i, (vectors[0]->x[i] - vectors[1]->x[i])/2.);629 par.num = num; 630 631 for (i=NDIM;i--;) 632 gsl_vector_set(y, i, (vectors[0]->x[i] - vectors[1]->x[i])/2.); 633 633 634 634 /* Initialize method and iterate */ … … 671 671 gsl_multimin_fminimizer_free (s); 672 672 673 return true;673 return true; 674 674 }; 675 675
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