10 |
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11 |
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class atomName{ |
12 |
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public: |
13 |
< |
char[MAX_NAME_LENGTH] name; |
13 |
> |
char name[MAX_NAME_LENGTH]; |
14 |
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}; |
15 |
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16 |
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class PairCorrType { |
28 |
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29 |
|
void setFrameVolume( double theVolume ); |
30 |
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31 |
< |
virtual void correlate( double[3] Rij, double dist, |
32 |
< |
double[3] uHatI, double[3] uHatJ ) = 0; |
31 |
> |
virtual void correlate( double Rij[3], double dist, |
32 |
> |
double uHatI[3], double uHatJ[3] ) = 0; |
33 |
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34 |
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virtual void accumulateFrame( void ) = 0; |
35 |
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51 |
|
double volume; |
52 |
|
double pairDensity; |
53 |
|
double pairConstant; |
54 |
+ |
double delR; |
55 |
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56 |
|
int identI; |
57 |
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71 |
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72 |
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class GofR : public PairCorrType{ |
73 |
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|
74 |
< |
GofR( char* key1, char* key2, int theNatoms, intNbins ); |
74 |
> |
public: |
75 |
> |
GofR( char* key1, char* key2, int theNatoms, int theNbins ); |
76 |
|
virtual ~GofR(); |
77 |
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|
78 |
< |
virtual void correlate( double[3] Rij, double dist, |
79 |
< |
double[3] uHatI, double[3] uHatJ ); |
78 |
> |
virtual void correlate( double Rij[3], double dist, |
79 |
> |
double uHatI[3], double uHatJ[3] ); |
80 |
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|
81 |
|
virtual void accumulateFrame( void ); |
82 |
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83 |
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virtual void writeCorr( char* outPrefix ); |
84 |
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|
85 |
+ |
virtual void getCorr( CorrWrap* myCorrWrap ){} |
86 |
+ |
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87 |
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protected: |
88 |
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89 |
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int *currHist; |