49 |
|
public :: setBox |
50 |
|
public :: getDielect |
51 |
|
public :: SimUsesPBC |
52 |
< |
public :: SimUsesLJ |
52 |
> |
|
53 |
> |
public :: SimUsesDirectionalAtoms |
54 |
> |
public :: SimUsesLennardJones |
55 |
> |
public :: SimUsesElectrostatics |
56 |
|
public :: SimUsesCharges |
57 |
|
public :: SimUsesDipoles |
58 |
|
public :: SimUsesSticky |
59 |
< |
public :: SimUsesRF |
57 |
< |
public :: SimUsesGB |
59 |
> |
public :: SimUsesGayBerne |
60 |
|
public :: SimUsesEAM |
61 |
+ |
public :: SimUsesShapes |
62 |
+ |
public :: SimUsesFLARB |
63 |
+ |
public :: SimUsesRF |
64 |
|
public :: SimRequiresPrepairCalc |
65 |
|
public :: SimRequiresPostpairCalc |
66 |
< |
public :: SimUsesDirectionalAtoms |
66 |
> |
|
67 |
|
|
68 |
|
contains |
69 |
|
|
445 |
|
doesit = thisSim%SIM_uses_PBC |
446 |
|
end function SimUsesPBC |
447 |
|
|
448 |
< |
function SimUsesLJ() result(doesit) |
448 |
> |
function SimUsesDirectionalAtoms() result(doesit) |
449 |
|
logical :: doesit |
450 |
< |
doesit = thisSim%SIM_uses_LJ |
451 |
< |
end function SimUsesLJ |
452 |
< |
|
453 |
< |
function SimUsesSticky() result(doesit) |
450 |
> |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
451 |
> |
thisSim%SIM_uses_GayBerne .or. thisSim%SIM_uses_Shapes |
452 |
> |
end function SimUsesDirectionalAtoms |
453 |
> |
|
454 |
> |
function SimUsesLennardJones() result(doesit) |
455 |
|
logical :: doesit |
456 |
< |
doesit = thisSim%SIM_uses_sticky |
457 |
< |
end function SimUsesSticky |
456 |
> |
doesit = thisSim%SIM_uses_LennardJones |
457 |
> |
end function SimUsesLennardJones |
458 |
|
|
459 |
+ |
function SimUsesElectrostatics() result(doesit) |
460 |
+ |
logical :: doesit |
461 |
+ |
doesit = thisSim%SIM_uses_Electrostatics |
462 |
+ |
end function SimUsesElectrostatics |
463 |
+ |
|
464 |
|
function SimUsesCharges() result(doesit) |
465 |
|
logical :: doesit |
466 |
< |
doesit = thisSim%SIM_uses_charges |
466 |
> |
doesit = thisSim%SIM_uses_Charges |
467 |
|
end function SimUsesCharges |
468 |
|
|
469 |
|
function SimUsesDipoles() result(doesit) |
470 |
|
logical :: doesit |
471 |
< |
doesit = thisSim%SIM_uses_dipoles |
471 |
> |
doesit = thisSim%SIM_uses_Dipoles |
472 |
|
end function SimUsesDipoles |
473 |
|
|
474 |
< |
function SimUsesRF() result(doesit) |
474 |
> |
function SimUsesSticky() result(doesit) |
475 |
|
logical :: doesit |
476 |
< |
doesit = thisSim%SIM_uses_RF |
477 |
< |
end function SimUsesRF |
476 |
> |
doesit = thisSim%SIM_uses_Sticky |
477 |
> |
end function SimUsesSticky |
478 |
|
|
479 |
< |
function SimUsesGB() result(doesit) |
479 |
> |
function SimUsesGayBerne() result(doesit) |
480 |
|
logical :: doesit |
481 |
< |
doesit = thisSim%SIM_uses_GB |
482 |
< |
end function SimUsesGB |
483 |
< |
|
481 |
> |
doesit = thisSim%SIM_uses_GayBerne |
482 |
> |
end function SimUsesGayBerne |
483 |
> |
|
484 |
|
function SimUsesEAM() result(doesit) |
485 |
|
logical :: doesit |
486 |
|
doesit = thisSim%SIM_uses_EAM |
487 |
|
end function SimUsesEAM |
488 |
|
|
489 |
< |
function SimUsesDirectionalAtoms() result(doesit) |
489 |
> |
function SimUsesShapes() result(doesit) |
490 |
|
logical :: doesit |
491 |
< |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
492 |
< |
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
482 |
< |
end function SimUsesDirectionalAtoms |
491 |
> |
doesit = thisSim%SIM_uses_Shapes |
492 |
> |
end function SimUsesShapes |
493 |
|
|
494 |
+ |
function SimUsesFLARB() result(doesit) |
495 |
+ |
logical :: doesit |
496 |
+ |
doesit = thisSim%SIM_uses_FLARB |
497 |
+ |
end function SimUsesFLARB |
498 |
+ |
|
499 |
+ |
function SimUsesRF() result(doesit) |
500 |
+ |
logical :: doesit |
501 |
+ |
doesit = thisSim%SIM_uses_RF |
502 |
+ |
end function SimUsesRF |
503 |
+ |
|
504 |
|
function SimRequiresPrepairCalc() result(doesit) |
505 |
|
logical :: doesit |
506 |
|
doesit = thisSim%SIM_uses_EAM |