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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 2071 by gezelter, Sat Mar 7 21:41:51 2015 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 +    virtual ~BaseAccumulator() {};
63 +  protected:
64 +    size_t Count_;
65 +
66 +  };  
67 +
68 +
69 +
70    /**
71     * Basic Accumulator class for numbers.
72 <   */
73 <  
56 <  class Accumulator {    
72 >   */  
73 >  class Accumulator : public BaseAccumulator {    
74  
75      typedef RealType ElementType;
76      typedef RealType ResultType;
77  
78    public:
79      
80 <    Accumulator() {
80 >    Accumulator() : BaseAccumulator() {
81        this->clear();
82      }
83 +    
84 +    ~Accumulator() {};
85  
86      /**
87       * Accumulate another value
# Line 91 | Line 110 | namespace OpenMD {
110        Val_   = 0;
111      }
112      
94 –    /**
95 –     * get the number of accumulated values
96 –     */
97 –    size_t count()  {
98 –      return Count_;
99 –    }
113  
114      /**
115       * return the most recently added value
# Line 153 | Line 166 | namespace OpenMD {
166        return;
167      }
168  
169 <  protected:
170 <    size_t Count_;
169 >    /**
170 >     * return the 95% confidence interval:
171 >     *
172 >     * That is returns c, such that we have 95% confidence that the
173 >     * true mean is within 2c of the Average (x):
174 >     *
175 >     *   x - c <= true mean <= x + c
176 >     *
177 >     */
178 >    void get95percentConfidenceInterval(ResultType &ret) {
179 >      assert(Count_ != 0);
180 >      RealType sd;
181 >      this->getStdDev(sd);
182 >      ret = 1.960 * sd / sqrt(RealType(Count_));
183 >      return;
184 >    }
185 >
186    private:
187      ElementType Val_;
188      ResultType Avg_;
# Line 163 | Line 191 | namespace OpenMD {
191      ElementType Max_;
192    };
193  
194 <  class VectorAccumulator : public Accumulator {
194 >  class VectorAccumulator : public BaseAccumulator {
195      
196      typedef Vector3d ElementType;
197      typedef Vector3d ResultType;
198      
199    public:
200 <    VectorAccumulator() : Accumulator() {
200 >    VectorAccumulator() : BaseAccumulator() {
201        this->clear();
202      }
203  
# Line 248 | Line 276 | namespace OpenMD {
276        ret[0] = sqrt(var[0]);
277        ret[1] = sqrt(var[1]);
278        ret[2] = sqrt(var[2]);
279 +      return;
280 +    }
281 +
282 +    /**
283 +     * return the 95% confidence interval:
284 +     *
285 +     * That is returns c, such that we have 95% confidence that the
286 +     * true mean is within 2c of the Average (x):
287 +     *
288 +     *   x - c <= true mean <= x + c
289 +     *
290 +     */
291 +    void get95percentConfidenceInterval(ResultType &ret) {
292 +      assert(Count_ != 0);
293 +      ResultType sd;
294 +      this->getStdDev(sd);
295 +      ret[0] = 1.960 * sd[0] / sqrt(RealType(Count_));
296 +      ret[1] = 1.960 * sd[1] / sqrt(RealType(Count_));
297 +      ret[2] = 1.960 * sd[2] / sqrt(RealType(Count_));
298        return;
299      }
300  
# Line 297 | Line 344 | namespace OpenMD {
344        ret = sqrt(var);
345        return;
346      }
347 <        
348 <  protected:
349 <    size_t Count_;
347 >
348 >    /**
349 >     * return the 95% confidence interval:
350 >     *
351 >     * That is returns c, such that we have 95% confidence that the
352 >     * true mean is within 2c of the Average (x):
353 >     *
354 >     *   x - c <= true mean <= x + c
355 >     *
356 >     */
357 >    void getLength95percentConfidenceInterval(ResultType &ret) {
358 >      assert(Count_ != 0);
359 >      RealType sd;
360 >      this->getLengthStdDev(sd);
361 >      ret = 1.960 * sd / sqrt(RealType(Count_));
362 >      return;
363 >    }
364 >
365 >
366    private:
367      ResultType Val_;
368      ResultType Avg_;
# Line 311 | Line 374 | namespace OpenMD {
374  
375    };
376  
377 <  class MatrixAccumulator : public Accumulator {
377 >  class MatrixAccumulator : public BaseAccumulator {
378      
379      typedef Mat3x3d ElementType;
380      typedef Mat3x3d ResultType;
381      
382    public:
383 <    MatrixAccumulator() : Accumulator() {
383 >    MatrixAccumulator() : BaseAccumulator() {
384        this->clear();
385      }
386  
# Line 389 | Line 452 | namespace OpenMD {
452        }
453        return;
454      }
455 <        
456 <  protected:
457 <    size_t Count_;
455 >      
456 >    /**
457 >     * return the 95% confidence interval:
458 >     *
459 >     * That is returns c, such that we have 95% confidence that the
460 >     * true mean is within 2c of the Average (x):
461 >     *
462 >     *   x - c <= true mean <= x + c
463 >     *
464 >     */
465 >    void get95percentConfidenceInterval(ResultType &ret) {
466 >      assert(Count_ != 0);
467 >      Mat3x3d sd;
468 >      this->getStdDev(sd);
469 >      for (unsigned int i = 0; i < 3; i++) {
470 >        for (unsigned int j = 0; j < 3; j++) {
471 >          ret(i,j) = 1.960 * sd(i,j) / sqrt(RealType(Count_));
472 >        }
473 >      }
474 >      return;
475 >    }
476 >
477    private:
478      ElementType Val_;
479      ResultType Avg_;

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