24 |
|
// Hoover, W. G., 1986, Phys. Rev. A, 34, 2499. |
25 |
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|
26 |
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NPTi::NPTi ( SimInfo *theInfo, ForceFields* the_ff): |
27 |
< |
Integrator( theInfo, the_ff ) |
27 |
> |
NPT( theInfo, the_ff ) |
28 |
|
{ |
29 |
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GenericData* data; |
30 |
< |
DoubleArrayData * etaValue; |
31 |
< |
vector<double> etaArray; |
30 |
> |
double *etaArray; |
31 |
|
|
32 |
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eta = 0.0; |
33 |
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oldEta = 0.0; |
34 |
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|
35 |
< |
// retrieve eta from simInfo if |
35 |
> |
// retrieve eta array from simInfo if it exists |
36 |
|
data = info->getProperty(ETAVALUE_ID); |
37 |
< |
if(data){ |
38 |
< |
etaValue = dynamic_cast<DoubleArrayData*>(data); |
39 |
< |
|
40 |
< |
if(etaValue){ |
41 |
< |
etaArray = etaValue->getData(); |
37 |
> |
if(data != NULL){ |
38 |
> |
|
39 |
> |
int test = data->getDarray(etaArray); |
40 |
> |
|
41 |
> |
if( test == 9 ){ |
42 |
> |
|
43 |
|
eta = etaArray[0]; |
44 |
< |
oldEta = eta; |
44 |
> |
} |
45 |
> |
delete[] etaArray; |
46 |
|
} |
47 |
+ |
else |
48 |
+ |
std::cerr << "NPTi error: etaArray is not length 9 (actual = " << test |
49 |
+ |
<< ").\n" |
50 |
+ |
<< " Simulation wil proceed with eta = 0;\n"; |
51 |
|
} |
47 |
– |
|
52 |
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} |
53 |
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|
54 |
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NPTi::~NPTi() { |
57 |
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|
58 |
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void NPTi::resetIntegrator() { |
59 |
|
eta = 0.0; |
60 |
< |
Integrator::resetIntegrator(); |
60 |
> |
NPT::resetIntegrator(); |
61 |
|
} |
62 |
|
|
63 |
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void NPTi::evolveEtaA() { |