57 |
|
useInitXSstate = true; |
58 |
|
|
59 |
|
usePBC = 0; |
60 |
< |
useLJ = 0; |
61 |
< |
useSticky = 0; |
60 |
> |
useDirectionalAtoms = 0; |
61 |
> |
useLennardJones = 0; |
62 |
> |
useElectrostatics = 0; |
63 |
|
useCharges = 0; |
64 |
|
useDipoles = 0; |
65 |
< |
useReactionField = 0; |
66 |
< |
useGB = 0; |
65 |
> |
useSticky = 0; |
66 |
> |
useGayBerne = 0; |
67 |
|
useEAM = 0; |
68 |
+ |
useShapes = 0; |
69 |
+ |
useFLARB = 0; |
70 |
+ |
|
71 |
|
useSolidThermInt = 0; |
72 |
|
useLiquidThermInt = 0; |
73 |
|
|
437 |
|
} |
438 |
|
|
439 |
|
fInfo.SIM_uses_PBC = usePBC; |
440 |
< |
//fInfo.SIM_uses_LJ = 0; |
441 |
< |
fInfo.SIM_uses_LJ = useLJ; |
442 |
< |
fInfo.SIM_uses_sticky = useSticky; |
443 |
< |
//fInfo.SIM_uses_sticky = 0; |
444 |
< |
fInfo.SIM_uses_charges = useCharges; |
445 |
< |
fInfo.SIM_uses_dipoles = useDipoles; |
446 |
< |
//fInfo.SIM_uses_dipoles = 0; |
447 |
< |
fInfo.SIM_uses_RF = useReactionField; |
448 |
< |
//fInfo.SIM_uses_RF = 0; |
449 |
< |
fInfo.SIM_uses_GB = useGB; |
440 |
> |
|
441 |
> |
if (useSticky || useDipoles || useGayBerne || useShapes) { |
442 |
> |
useDirectionalAtoms = 1; |
443 |
> |
fInfo.SIM_uses_DirectionalAtoms = useDirectionalAtoms; |
444 |
> |
} |
445 |
> |
|
446 |
> |
fInfo.SIM_uses_LennardJones = useLennardJones; |
447 |
> |
|
448 |
> |
if (useCharges || useDipoles) { |
449 |
> |
useElectrostatics = 1; |
450 |
> |
fInfo.SIM_uses_Electrostatics = useElectrostatics; |
451 |
> |
} |
452 |
> |
|
453 |
> |
fInfo.SIM_uses_Charges = useCharges; |
454 |
> |
fInfo.SIM_uses_Dipoles = useDipoles; |
455 |
> |
fInfo.SIM_uses_Sticky = useSticky; |
456 |
> |
fInfo.SIM_uses_GayBerne = useGayBerne; |
457 |
|
fInfo.SIM_uses_EAM = useEAM; |
458 |
+ |
fInfo.SIM_uses_Shapes = useShapes; |
459 |
+ |
fInfo.SIM_uses_FLARB = useFLARB; |
460 |
+ |
fInfo.SIM_uses_RF = useReactionField; |
461 |
|
|
462 |
|
n_exclude = excludes->getSize(); |
463 |
|
excl = excludes->getFortranArray(); |
572 |
|
|
573 |
|
} |
574 |
|
|
575 |
< |
GenericData* SimInfo::getProperty(const string& propName){ |
575 |
> |
GenericData* SimInfo::getPropertyByName(const string& propName){ |
576 |
|
|
577 |
|
map<string, GenericData*>::iterator result; |
578 |
|
|