29 |
|
have_chi_tolerance = 0; |
30 |
|
integralOfChidt = 0.0; |
31 |
|
|
32 |
– |
// retrieve chi and integralOfChidt from simInfo |
33 |
– |
data = info->getProperty(CHIVALUE_ID); |
34 |
– |
if(data){ |
35 |
– |
chiValue = dynamic_cast<DoubleData*>(data); |
36 |
– |
} |
32 |
|
|
33 |
< |
data = info->getProperty(INTEGRALOFCHIDT_ID); |
39 |
< |
if(data){ |
40 |
< |
integralOfChidtValue = dynamic_cast<DoubleData*>(data); |
41 |
< |
} |
33 |
> |
if( theInfo->useInitXSstate ){ |
34 |
|
|
35 |
< |
// chi and integralOfChidt should appear by pair |
36 |
< |
if(chiValue && integralOfChidtValue){ |
37 |
< |
chi = chiValue->getData(); |
38 |
< |
integralOfChidt = integralOfChidtValue->getData(); |
35 |
> |
// retrieve chi and integralOfChidt from simInfo |
36 |
> |
data = info->getProperty(CHIVALUE_ID); |
37 |
> |
if(data){ |
38 |
> |
chiValue = dynamic_cast<DoubleData*>(data); |
39 |
> |
} |
40 |
> |
|
41 |
> |
data = info->getProperty(INTEGRALOFCHIDT_ID); |
42 |
> |
if(data){ |
43 |
> |
integralOfChidtValue = dynamic_cast<DoubleData*>(data); |
44 |
> |
} |
45 |
> |
|
46 |
> |
// chi and integralOfChidt should appear by pair |
47 |
> |
if(chiValue && integralOfChidtValue){ |
48 |
> |
chi = chiValue->getData(); |
49 |
> |
integralOfChidt = integralOfChidtValue->getData(); |
50 |
> |
} |
51 |
|
} |
52 |
|
|
53 |
|
oldVel = new double[3*nAtoms]; |