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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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*/ |
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|
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|
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|
#include "utils/Utility.hpp" |
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#include <vector> |
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#include <iostream> |
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#include <math.h> |
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using namespace std; |
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|
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< |
double dotProduct(vector<double>& v1, vector<double>& v2){ |
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double sum; |
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namespace OpenMD { |
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|
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sum = 0; |
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bool replaceWithWildCard(std::vector<std::vector<std::string>::iterator>& cont, |
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std::vector<std::string>& sequence, std::vector<std::string>& result, const std::string& wildCard) { |
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if (cont.size() > sequence.size()) { |
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std::cerr << "the size of iterator container is greater than the size of sequence"; |
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} |
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|
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if(v1.size() != v2.size()){ |
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cerr << "Utility Error: dimension of two vectors are not matched" << endl; |
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exit(-1); |
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} |
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|
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for(int i = 0; i < v1.size(); i++) |
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sum += v1[i]*v2[i]; |
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return sum; |
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} |
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bool hasMoreCombination = next_combination(cont, sequence.begin(), sequence.end()); |
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if (hasMoreCombination) { |
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result.clear(); |
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result.insert(result.begin(), sequence.size(), wildCard); |
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std::vector<std::vector<std::string>::iterator>::iterator i; |
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for ( i = cont.begin(); i != cont.end(); i++){ |
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result[*i - sequence.begin()] = **i; |
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} |
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} |
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|
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< |
double norm2(vector<double>& x){ |
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return sqrt(dotProduct(x, x)); |
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} |
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return hasMoreCombination; |
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|
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}//end replaceWildCard |
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|
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} |
