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#define __FORTRAN90 |
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#include "fSimulation.h" |
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| 19 |
< |
type (simtype), public :: thisSim |
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> |
type (simtype), public, save :: thisSim |
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logical, save :: simulation_setup_complete = .false. |
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public :: getDielect |
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public :: SimUsesPBC |
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public :: SimUsesLJ |
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+ |
public :: SimUsesCharges |
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public :: SimUsesDipoles |
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public :: SimUsesSticky |
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public :: SimUsesRF |
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public :: SimRequiresPrepairCalc |
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public :: SimRequiresPostpairCalc |
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public :: SimUsesDirectionalAtoms |
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+ |
public :: SimUsesMolecularCutoffs |
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contains |
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deallocate(c_idents_Row) |
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endif |
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| 147 |
< |
#else |
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> |
#endif |
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> |
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| 149 |
> |
! We build the local atid's for both mpi and nonmpi |
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do i = 1, nLocal |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
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atid(i) = me |
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enddo |
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< |
#endif |
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> |
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| 159 |
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doesit = thisSim%SIM_uses_sticky |
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end function SimUsesSticky |
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+ |
function SimUsesCharges() result(doesit) |
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+ |
logical :: doesit |
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+ |
doesit = thisSim%SIM_uses_charges |
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+ |
end function SimUsesCharges |
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+ |
|
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function SimUsesDipoles() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_dipoles |
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thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
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end function SimUsesDirectionalAtoms |
| 243 |
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|
| 244 |
+ |
function SimUsesMolecularCutoffs() result(doesit) |
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+ |
logical :: doesit |
| 246 |
+ |
doesit = thisSim%SIM_uses_molecular_cutoffs |
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+ |
end function SimUsesMolecularCutoffs |
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+ |
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function SimRequiresPrepairCalc() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_EAM |
