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root/OpenMD/trunk/src/utils/Accumulator.hpp
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branches/development/src/utils/Accumulator.hpp (file contents), Revision 1765 by gezelter, Tue Jul 3 20:34:33 2012 UTC vs.
trunk/src/utils/Accumulator.hpp (file contents), Revision 1979 by gezelter, Sat Apr 5 20:56:01 2014 UTC

# Line 35 | Line 35
35   *                                                                      
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).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 49 | Line 49 | namespace OpenMD {
49  
50   namespace OpenMD {
51  
52 +
53 +  class BaseAccumulator {
54 +  public:
55 +    virtual void clear() = 0;
56 +    /**
57 +     * get the number of accumulated values
58 +     */
59 +    virtual size_t count()  {
60 +      return Count_;
61 +    }
62 +  protected:
63 +    size_t Count_;
64 +
65 +  };  
66 +
67 +
68 +
69    /**
70     * Basic Accumulator class for numbers.
71 <   */
72 <  
56 <  class Accumulator {    
71 >   */  
72 >  class Accumulator : public BaseAccumulator {    
73  
74      typedef RealType ElementType;
75      typedef RealType ResultType;
76  
77    public:
78      
79 <    Accumulator() {
79 >    Accumulator() : BaseAccumulator() {
80        this->clear();
81      }
82  
# Line 91 | Line 107 | namespace OpenMD {
107        Val_   = 0;
108      }
109      
94 –    /**
95 –     * get the number of accumulated values
96 –     */
97 –    size_t count()  {
98 –      return Count_;
99 –    }
110  
111      /**
112       * return the most recently added value
# Line 153 | Line 163 | namespace OpenMD {
163        return;
164      }
165  
166 <  protected:
167 <    size_t Count_;
166 >    /**
167 >     * return the 95% confidence interval:
168 >     *
169 >     * That is returns c, such that we have 95% confidence that the
170 >     * true mean is within 2c of the Average (x):
171 >     *
172 >     *   x - c <= true mean <= x + c
173 >     *
174 >     */
175 >    void get95percentConfidenceInterval(ResultType &ret) {
176 >      assert(Count_ != 0);
177 >      RealType sd;
178 >      this->getStdDev(sd);
179 >      ret = 1.960 * sd / sqrt(Count_);
180 >      return;
181 >    }
182 >
183    private:
184      ElementType Val_;
185      ResultType Avg_;
# Line 163 | Line 188 | namespace OpenMD {
188      ElementType Max_;
189    };
190  
191 <  class VectorAccumulator : public Accumulator {
191 >  class VectorAccumulator : public BaseAccumulator {
192      
193      typedef Vector3d ElementType;
194      typedef Vector3d ResultType;
195      
196    public:
197 <    VectorAccumulator() : Accumulator() {
197 >    VectorAccumulator() : BaseAccumulator() {
198        this->clear();
199      }
200  
# Line 252 | Line 277 | namespace OpenMD {
277      }
278  
279      /**
280 +     * return the 95% confidence interval:
281 +     *
282 +     * That is returns c, such that we have 95% confidence that the
283 +     * true mean is within 2c of the Average (x):
284 +     *
285 +     *   x - c <= true mean <= x + c
286 +     *
287 +     */
288 +    void get95percentConfidenceInterval(ResultType &ret) {
289 +      assert(Count_ != 0);
290 +      ResultType sd;
291 +      this->getStdDev(sd);
292 +      ret[0] = 1.960 * sd[0] / sqrt(Count_);
293 +      ret[1] = 1.960 * sd[1] / sqrt(Count_);
294 +      ret[2] = 1.960 * sd[2] / sqrt(Count_);
295 +      return;
296 +    }
297 +
298 +    /**
299       * return the largest length
300       */
301      void getMaxLength(RealType &ret) {
# Line 297 | Line 341 | namespace OpenMD {
341        ret = sqrt(var);
342        return;
343      }
344 <        
345 <  protected:
346 <    size_t Count_;
344 >
345 >    /**
346 >     * return the 95% confidence interval:
347 >     *
348 >     * That is returns c, such that we have 95% confidence that the
349 >     * true mean is within 2c of the Average (x):
350 >     *
351 >     *   x - c <= true mean <= x + c
352 >     *
353 >     */
354 >    void getLength95percentConfidenceInterval(ResultType &ret) {
355 >      assert(Count_ != 0);
356 >      RealType sd;
357 >      this->getLengthStdDev(sd);
358 >      ret = 1.960 * sd / sqrt(Count_);
359 >      return;
360 >    }
361 >
362 >
363    private:
364      ResultType Val_;
365      ResultType Avg_;
# Line 311 | Line 371 | namespace OpenMD {
371  
372    };
373  
374 <  class MatrixAccumulator : public Accumulator {
374 >  class MatrixAccumulator : public BaseAccumulator {
375      
376      typedef Mat3x3d ElementType;
377      typedef Mat3x3d ResultType;
378      
379    public:
380 <    MatrixAccumulator() : Accumulator() {
380 >    MatrixAccumulator() : BaseAccumulator() {
381        this->clear();
382      }
383  
# Line 389 | Line 449 | namespace OpenMD {
449        }
450        return;
451      }
452 <        
453 <  protected:
454 <    size_t Count_;
452 >      
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    private:
475      ElementType Val_;
476      ResultType Avg_;

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