34 |
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unsigned int setTemp; // boolean to set the temperature at each sampleTime |
35 |
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36 |
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unsigned int n_dipoles; // number of dipoles |
37 |
< |
double rRF; // the reaction field cut off radius |
37 |
> |
double ecr; // the electrostatic cutoff radius |
38 |
> |
double est; // the electrostatic skin thickness |
39 |
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double dielectric; // the dielectric of the medium for reaction field |
40 |
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41 |
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int n_exclude; // the # of pairs excluded from long range forces |
42 |
< |
int *excludes; // the pairs themselves |
42 |
> |
Exclude** excludes; // the pairs themselves |
43 |
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|
44 |
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int nGlobalExcludes; |
45 |
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int* globalExcludes; // same as above, but these guys participate in |
50 |
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int n_constraints; // the number of constraints on the system |
51 |
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52 |
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unsigned int n_SRI; // the number of short range interactions |
52 |
– |
SRI **sr_interactions;// the array of short range force objects |
53 |
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|
54 |
|
double lrPot; // the potential energy from the long range calculations. |
55 |
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