| 61 |
|
else{ |
| 62 |
|
tIntLambda_ = 1.0; |
| 63 |
|
sprintf(painCave.errMsg, |
| 64 |
< |
"ThermoIntegration error: the transformation parameter (lambda) was\n" |
| 65 |
< |
"\tnot specified. OOPSE will use a default value of %f. To set\n" |
| 66 |
< |
"\tlambda, use the thermodynamicIntegrationLambda variable.\n", |
| 64 |
> |
"ThermoIntegration error: the transformation parameter\n" |
| 65 |
> |
"\t(lambda) was not specified. OOPSE will use a default\n" |
| 66 |
> |
"\tvalue of %f. To set lambda, use the \n" |
| 67 |
> |
"\tthermodynamicIntegrationLambda variable.\n", |
| 68 |
|
tIntLambda_); |
| 69 |
|
painCave.isFatal = 0; |
| 70 |
|
simError(); |
| 76 |
|
else{ |
| 77 |
|
tIntK_ = 1.0; |
| 78 |
|
sprintf(painCave.errMsg, |
| 79 |
< |
"ThermoIntegration Warning: the tranformation parameter exponent\n" |
| 80 |
< |
"\t(k) was not specified. OOPSE will use a default value of %f.\n" |
| 81 |
< |
"\tTo set k, use the thermodynamicIntegrationK variable.\n", |
| 79 |
> |
"ThermoIntegration Warning: the tranformation parameter\n" |
| 80 |
> |
"\texponent (k) was not specified. OOPSE will use a default\n" |
| 81 |
> |
"\tvalue of %f. To set k, use the thermodynamicIntegrationK\n" |
| 82 |
> |
"\tvariable.\n", |
| 83 |
|
tIntK_); |
| 84 |
|
painCave.isFatal = 0; |
| 85 |
|
simError(); |
| 146 |
|
tempTau = curSnapshot->statData.getTau(); |
| 147 |
|
tempTau *= factor_; |
| 148 |
|
curSnapshot->statData.setTau(tempTau); |
| 149 |
< |
|
| 149 |
> |
|
| 150 |
|
// do crystal restraint forces for thermodynamic integration |
| 151 |
|
if (simParam->getUseSolidThermInt()) { |
| 152 |
|
|
