| 950 |
|
info[i].orthoTolerance = globals->getOrthoBoxTolerance(); |
| 951 |
|
|
| 952 |
|
// check for thermodynamic integration |
| 953 |
< |
if (globals->haveThermIntLambda() && globals->haveThermIntK()) { |
| 954 |
< |
info[i].thermIntLambda = globals->getThermIntLambda(); |
| 955 |
< |
info[i].thermIntK = globals->getThermIntK(); |
| 956 |
< |
info[i].useThermInt = 1; |
| 957 |
< |
|
| 958 |
< |
Restraints *myRestraint = new Restraints(tot_nmol, info[i].thermIntLambda, info[i].thermIntK); |
| 959 |
< |
info[i].restraint = myRestraint; |
| 953 |
> |
if (globals->getUseThermInt()) { |
| 954 |
> |
if (globals->haveThermIntLambda() && globals->haveThermIntK()) { |
| 955 |
> |
info[i].useThermInt = globals->getUseThermInt(); |
| 956 |
> |
info[i].thermIntLambda = globals->getThermIntLambda(); |
| 957 |
> |
info[i].thermIntK = globals->getThermIntK(); |
| 958 |
> |
|
| 959 |
> |
Restraints *myRestraint = new Restraints(tot_nmol, info[i].thermIntLambda, info[i].thermIntK); |
| 960 |
> |
info[i].restraint = myRestraint; |
| 961 |
> |
} |
| 962 |
> |
else { |
| 963 |
> |
sprintf(painCave.errMsg, |
| 964 |
> |
"SimSetup Error:\n" |
| 965 |
> |
"\tKeyword useThermInt was set to 'true' but\n" |
| 966 |
> |
"\tthermodynamicIntegrationLambda (and/or\n" |
| 967 |
> |
"\tthermodynamicIntegrationK) was not specified.\n" |
| 968 |
> |
"\tPlease provide a lambda value and k value in your .bass file.\n"); |
| 969 |
> |
painCave.isFatal = 1; |
| 970 |
> |
simError(); |
| 971 |
> |
} |
| 972 |
> |
} |
| 973 |
> |
else if(globals->haveThermIntLambda() || globals->haveThermIntK()){ |
| 974 |
> |
sprintf(painCave.errMsg, |
| 975 |
> |
"SimSetup Warning: If you want to use Thermodynamic\n" |
| 976 |
> |
"\tIntegration, set useThermInt to 'true' in your .bass file.\n" |
| 977 |
> |
"\tThe useThermInt keyword is 'false' by default, so your\n" |
| 978 |
> |
"\tlambda and/or k values are being ignored.\n"); |
| 979 |
> |
painCave.isFatal = 0; |
| 980 |
> |
simError(); |
| 981 |
|
} |
| 982 |
|
} |
| 983 |
|
|
| 1531 |
|
} |
| 1532 |
|
local_SRI = local_bonds + local_bends + local_torsions; |
| 1533 |
|
|
| 1534 |
< |
info[0].n_atoms = mpiSim->getMyNlocal(); |
| 1534 |
> |
info[0].n_atoms = mpiSim->getLocalNatoms(); |
| 1535 |
|
|
| 1536 |
|
|
| 1537 |
|
if (local_atoms != info[0].n_atoms){ |
