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/* |
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* Copyright (c) 2012 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, 234107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#ifndef UTILS_ACCUMULATOR_HPP |
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#define UTILS_ACCUMULATOR_HPP |
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#include <cmath> |
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#include <cassert> |
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#include "math/Vector3.hpp" |
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namespace OpenMD { |
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class BaseAccumulator { |
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public: |
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virtual void clear() = 0; |
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/** |
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* get the number of accumulated values |
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*/ |
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virtual size_t count() { |
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return Count_; |
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} |
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protected: |
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size_t Count_; |
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}; |
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/** |
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* Basic Accumulator class for numbers. |
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*/ |
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class Accumulator : public BaseAccumulator { |
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|
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typedef RealType ElementType; |
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typedef RealType ResultType; |
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public: |
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Accumulator() : BaseAccumulator() { |
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this->clear(); |
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} |
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/** |
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* Accumulate another value |
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*/ |
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virtual void add(ElementType const& val) { |
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Count_++; |
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Avg_ += (val - Avg_ ) / Count_; |
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Avg2_ += (val * val - Avg2_) / Count_; |
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Val_ = val; |
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if (Count_ <= 1) { |
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Max_ = val; |
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Min_ = val; |
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} else { |
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Max_ = val > Max_ ? val : Max_; |
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Min_ = val < Min_ ? val : Min_; |
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} |
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} |
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/** |
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* reset the Accumulator to the empty state |
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*/ |
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void clear() { |
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Count_ = 0; |
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Avg_ = 0; |
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Avg2_ = 0; |
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Val_ = 0; |
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} |
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/** |
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* return the most recently added value |
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*/ |
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void getLastValue(ElementType &ret) { |
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ret = Val_; |
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return; |
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} |
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/** |
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* compute the Mean |
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*/ |
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void getAverage(ResultType &ret) { |
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assert(Count_ != 0); |
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ret = Avg_; |
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return; |
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} |
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/** |
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* compute the Variance |
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*/ |
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void getVariance(ResultType &ret) { |
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assert(Count_ != 0); |
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ret = (Avg2_ - Avg_ * Avg_); |
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return; |
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} |
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/** |
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* compute error of average value |
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*/ |
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void getStdDev(ResultType &ret) { |
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assert(Count_ != 0); |
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RealType var; |
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this->getVariance(var); |
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ret = sqrt(var); |
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return; |
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} |
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/** |
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* return the largest value |
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*/ |
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void getMax(ElementType &ret) { |
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assert(Count_ != 0); |
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ret = Max_; |
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return; |
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} |
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/** |
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* return the smallest value |
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*/ |
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void getMin(ElementType &ret) { |
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assert(Count_ != 0); |
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ret = Max_; |
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return; |
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} |
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/** |
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* return the 95% confidence interval: |
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* |
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* That is returns c, such that we have 95% confidence that the |
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* true mean is within 2c of the Average (x): |
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* |
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* x - c <= true mean <= x + c |
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* |
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*/ |
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void get95percentConfidenceInterval(ResultType &ret) { |
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assert(Count_ != 0); |
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RealType sd; |
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this->getStdDev(sd); |
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ret = 1.960 * sd / sqrt(Count_); |
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return; |
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} |
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private: |
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ElementType Val_; |
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ResultType Avg_; |
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ResultType Avg2_; |
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ElementType Min_; |
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ElementType Max_; |
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}; |
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class VectorAccumulator : public BaseAccumulator { |
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typedef Vector3d ElementType; |
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typedef Vector3d ResultType; |
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public: |
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VectorAccumulator() : BaseAccumulator() { |
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this->clear(); |
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} |
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/** |
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* Accumulate another value |
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*/ |
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void add(ElementType const& val) { |
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Count_++; |
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RealType len(0.0); |
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for (unsigned int i =0; i < 3; i++) { |
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Avg_[i] += (val[i] - Avg_[i] ) / Count_; |
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Avg2_[i] += (val[i] * val[i] - Avg2_[i]) / Count_; |
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Val_[i] = val[i]; |
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len += val[i]*val[i]; |
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} |
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len = sqrt(len); |
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AvgLen_ += (len - AvgLen_ ) / Count_; |
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AvgLen2_ += (len * len - AvgLen2_) / Count_; |
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if (Count_ <= 1) { |
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Max_ = len; |
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Min_ = len; |
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} else { |
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Max_ = len > Max_ ? len : Max_; |
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Min_ = len < Min_ ? len : Min_; |
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} |
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} |
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/** |
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* reset the Accumulator to the empty state |
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*/ |
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void clear() { |
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Count_ = 0; |
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Avg_ = V3Zero; |
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Avg2_ = V3Zero; |
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Val_ = V3Zero; |
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AvgLen_ = 0; |
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AvgLen2_ = 0; |
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} |
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/** |
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* return the most recently added value |
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*/ |
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void getLastValue(ElementType &ret) { |
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ret = Val_; |
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return; |
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} |
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/** |
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* compute the Mean |
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*/ |
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void getAverage(ResultType &ret) { |
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assert(Count_ != 0); |
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ret = Avg_; |
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return; |
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} |
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/** |
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* compute the Variance |
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*/ |
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void getVariance(ResultType &ret) { |
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assert(Count_ != 0); |
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for (unsigned int i =0; i < 3; i++) { |
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ret[i] = (Avg2_[i] - Avg_[i] * Avg_[i]); |
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} |
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return; |
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} |
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/** |
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* compute error of average value |
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*/ |
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void getStdDev(ResultType &ret) { |
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assert(Count_ != 0); |
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ResultType var; |
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this->getVariance(var); |
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ret[0] = sqrt(var[0]); |
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ret[1] = sqrt(var[1]); |
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ret[2] = sqrt(var[2]); |
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return; |
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} |
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/** |
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gezelter |
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* return the 95% confidence interval: |
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* |
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* That is returns c, such that we have 95% confidence that the |
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* true mean is within 2c of the Average (x): |
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* |
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* x - c <= true mean <= x + c |
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* |
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*/ |
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void get95percentConfidenceInterval(ResultType &ret) { |
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assert(Count_ != 0); |
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ResultType sd; |
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this->getStdDev(sd); |
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ret[0] = 1.960 * sd[0] / sqrt(Count_); |
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ret[1] = 1.960 * sd[1] / sqrt(Count_); |
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ret[2] = 1.960 * sd[2] / sqrt(Count_); |
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return; |
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} |
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/** |
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* return the largest length |
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*/ |
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void getMaxLength(RealType &ret) { |
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assert(Count_ != 0); |
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ret = Max_; |
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return; |
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} |
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/** |
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* return the smallest length |
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*/ |
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void getMinLength(RealType &ret) { |
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assert(Count_ != 0); |
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ret = Min_; |
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return; |
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} |
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/** |
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* return the largest length |
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*/ |
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void getAverageLength(RealType &ret) { |
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assert(Count_ != 0); |
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ret = AvgLen_; |
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return; |
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} |
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/** |
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* compute the Variance of the length |
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*/ |
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void getLengthVariance(RealType &ret) { |
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assert(Count_ != 0); |
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ret= (AvgLen2_ - AvgLen_ * AvgLen_); |
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return; |
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} |
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/** |
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* compute error of average value |
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*/ |
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void getLengthStdDev(RealType &ret) { |
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assert(Count_ != 0); |
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RealType var; |
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this->getLengthVariance(var); |
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ret = sqrt(var); |
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return; |
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} |
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|
345 |
gezelter |
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/** |
346 |
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* return the 95% confidence interval: |
347 |
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* |
348 |
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* That is returns c, such that we have 95% confidence that the |
349 |
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* true mean is within 2c of the Average (x): |
350 |
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* |
351 |
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* x - c <= true mean <= x + c |
352 |
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* |
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*/ |
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void getLength95percentConfidenceInterval(ResultType &ret) { |
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assert(Count_ != 0); |
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RealType sd; |
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this->getLengthStdDev(sd); |
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ret = 1.960 * sd / sqrt(Count_); |
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return; |
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} |
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362 |
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363 |
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private: |
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ResultType Val_; |
365 |
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ResultType Avg_; |
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ResultType Avg2_; |
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RealType AvgLen_; |
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RealType AvgLen2_; |
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RealType Min_; |
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RealType Max_; |
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}; |
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class MatrixAccumulator : public BaseAccumulator { |
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|
376 |
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typedef Mat3x3d ElementType; |
377 |
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typedef Mat3x3d ResultType; |
378 |
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379 |
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public: |
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MatrixAccumulator() : BaseAccumulator() { |
381 |
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this->clear(); |
382 |
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} |
383 |
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384 |
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/** |
385 |
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* Accumulate another value |
386 |
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*/ |
387 |
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void add(ElementType const& val) { |
388 |
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Count_++; |
389 |
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for (unsigned int i = 0; i < 3; i++) { |
390 |
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for (unsigned int j = 0; j < 3; j++) { |
391 |
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Avg_(i,j) += (val(i,j) - Avg_(i,j) ) / Count_; |
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Avg2_(i,j) += (val(i,j) * val(i,j) - Avg2_(i,j)) / Count_; |
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Val_(i,j) = val(i,j); |
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} |
395 |
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} |
396 |
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} |
397 |
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398 |
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/** |
399 |
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* reset the Accumulator to the empty state |
400 |
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*/ |
401 |
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void clear() { |
402 |
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Count_ = 0; |
403 |
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Avg_ *= 0.0; |
404 |
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Avg2_ *= 0.0; |
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Val_ *= 0.0; |
406 |
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} |
407 |
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408 |
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/** |
409 |
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* return the most recently added value |
410 |
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*/ |
411 |
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void getLastValue(ElementType &ret) { |
412 |
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ret = Val_; |
413 |
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return; |
414 |
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} |
415 |
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|
416 |
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/** |
417 |
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* compute the Mean |
418 |
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*/ |
419 |
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void getAverage(ResultType &ret) { |
420 |
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assert(Count_ != 0); |
421 |
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ret = Avg_; |
422 |
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return; |
423 |
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} |
424 |
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|
425 |
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/** |
426 |
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* compute the Variance |
427 |
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*/ |
428 |
|
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void getVariance(ResultType &ret) { |
429 |
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assert(Count_ != 0); |
430 |
|
|
for (unsigned int i = 0; i < 3; i++) { |
431 |
|
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for (unsigned int j = 0; j < 3; j++) { |
432 |
|
|
ret(i,j) = (Avg2_(i,j) - Avg_(i,j) * Avg_(i,j)); |
433 |
|
|
} |
434 |
|
|
} |
435 |
|
|
return; |
436 |
|
|
} |
437 |
|
|
|
438 |
|
|
/** |
439 |
|
|
* compute error of average value |
440 |
|
|
*/ |
441 |
|
|
void getStdDev(ResultType &ret) { |
442 |
|
|
assert(Count_ != 0); |
443 |
|
|
Mat3x3d var; |
444 |
|
|
this->getVariance(var); |
445 |
|
|
for (unsigned int i = 0; i < 3; i++) { |
446 |
|
|
for (unsigned int j = 0; j < 3; j++) { |
447 |
|
|
ret(i,j) = sqrt(var(i,j)); |
448 |
|
|
} |
449 |
|
|
} |
450 |
|
|
return; |
451 |
|
|
} |
452 |
gezelter |
1979 |
|
453 |
|
|
/** |
454 |
|
|
* return the 95% confidence interval: |
455 |
|
|
* |
456 |
|
|
* That is returns c, such that we have 95% confidence that the |
457 |
|
|
* true mean is within 2c of the Average (x): |
458 |
|
|
* |
459 |
|
|
* x - c <= true mean <= x + c |
460 |
|
|
* |
461 |
|
|
*/ |
462 |
|
|
void get95percentConfidenceInterval(ResultType &ret) { |
463 |
|
|
assert(Count_ != 0); |
464 |
|
|
Mat3x3d sd; |
465 |
|
|
this->getStdDev(sd); |
466 |
|
|
for (unsigned int i = 0; i < 3; i++) { |
467 |
|
|
for (unsigned int j = 0; j < 3; j++) { |
468 |
|
|
ret(i,j) = 1.960 * sd(i,j) / sqrt(Count_); |
469 |
|
|
} |
470 |
|
|
} |
471 |
|
|
return; |
472 |
|
|
} |
473 |
|
|
|
474 |
gezelter |
1765 |
private: |
475 |
|
|
ElementType Val_; |
476 |
|
|
ResultType Avg_; |
477 |
|
|
ResultType Avg2_; |
478 |
|
|
}; |
479 |
|
|
|
480 |
|
|
|
481 |
|
|
} |
482 |
|
|
|
483 |
|
|
#endif |