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root/OpenMD/trunk/src/math/DynamicVector.hpp
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Comparing trunk/src/math/DynamicVector.hpp (file contents):
Revision 1781 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
# Line 225 | Line 226 | namespace OpenMD {
226       * @param s the scalar value
227       */
228      inline void mul( const DynamicVector<Real>& v1, Real s) {
229 +      this->resize(v1.size());
230        for (unsigned int i = 0; i < this->size(); i++)
231          (*this)[i] = s * v1[i];
232      }
# Line 270 | Line 272 | namespace OpenMD {
272      inline DynamicVector<Real>& operator /=( Real s ) {
273        div(s);
274        return *this;
275 +    }
276 +
277 +    /** zero out the vector */
278 +    inline void setZero( ) {
279 +      for (unsigned int i = 0; i < this->size(); i++)
280 +        (*this)[i] = 0;
281      }
282  
283      /**
# Line 335 | Line 343 | namespace OpenMD {
343     */  
344    template<typename Real>    
345    inline DynamicVector<Real> operator +(const DynamicVector<Real>& v1, const DynamicVector<Real>& v2) {
346 <    DynamicVector<Real> result;
347 <        
346 >    assert(v1.size() == v2.size());
347 >    DynamicVector<Real>result(v1.size());
348      result.add(v1, v2);
349      return result;        
350    }
# Line 349 | Line 357 | namespace OpenMD {
357     */  
358    template<typename Real>    
359    DynamicVector<Real> operator -(const DynamicVector<Real>& v1, const DynamicVector<Real>& v2) {
360 <    DynamicVector<Real> result;
360 >    assert(v1.size() == v2.size());
361 >    DynamicVector<Real> result(v1.size());
362      result.sub(v1, v2);
363      return result;        
364    }
# Line 361 | Line 370 | namespace OpenMD {
370     * @param s the scalar value
371     */
372    template<typename Real>                
373 <  DynamicVector<Real> operator * ( const DynamicVector<Real>& v1, Real s) {      
374 <    DynamicVector<Real> result;
373 >  DynamicVector<Real> operator *( const DynamicVector<Real>& v1, Real s) {      
374 >    DynamicVector<Real> result(v1.size());
375      result.mul(v1,s);
376      return result;          
377    }
# Line 374 | Line 383 | namespace OpenMD {
383     * @param v1 the source vector
384     */  
385    template<typename Real>
386 <  DynamicVector<Real> operator * ( Real s, const DynamicVector<Real>& v1 ) {
387 <    DynamicVector<Real> result;
386 >  DynamicVector<Real> operator *( Real s, const DynamicVector<Real>& v1 ) {
387 >    DynamicVector<Real> result(v1.size());
388      result.mul(v1, s);
389      return result;          
390    }
# Line 387 | Line 396 | namespace OpenMD {
396     * @param s the scalar value
397     */
398    template<typename Real>    
399 <  DynamicVector<Real> operator / ( const DynamicVector<Real>& v1, Real s) {      
400 <    DynamicVector<Real> result;
399 >  DynamicVector<Real> operator / ( const DynamicVector<Real>& v1, Real s) {    
400 >    DynamicVector<Real> result(v1.size());
401      result.div( v1,s);
402      return result;          
403    }

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