--- trunk/OOPSE-4/src/UseTheForce/doForces.F90 2004/10/20 04:19:55 1610 +++ trunk/OOPSE-4/src/UseTheForce/doForces.F90 2004/10/21 20:15:31 1628 @@ -4,7 +4,7 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: doForces.F90,v 1.1 2004-10-20 04:19:55 gezelter Exp $, $Date: 2004-10-20 04:19:55 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $ +!! @version $Id: doForces.F90,v 1.2 2004-10-21 20:15:22 gezelter Exp $, $Date: 2004-10-21 20:15:22 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ module doForces use force_globals @@ -30,7 +30,6 @@ module doForces PRIVATE #define __FORTRAN90 -#include "UseTheForce/fForceField.h" #include "UseTheForce/fSwitchingFunction.h" INTEGER, PARAMETER:: PREPAIR_LOOP = 1 @@ -38,7 +37,6 @@ module doForces logical, save :: haveRlist = .false. logical, save :: haveNeighborList = .false. - logical, save :: havePolicies = .false. logical, save :: haveSIMvariables = .false. logical, save :: havePropertyMap = .false. logical, save :: haveSaneForceField = .false. @@ -202,14 +200,6 @@ contains return endif - if (SIM_uses_LJ .and. FF_uses_LJ) then - if (.not. havePolicies) then - write(default_error, *) 'LJ mixing Policies have not been set in doForces!' - error = -1 - return - endif - endif - if (.not. haveNeighborList) then write(default_error, *) 'neighbor list has not been initialized in doForces!' error = -1 @@ -233,9 +223,8 @@ contains end subroutine doReadyCheck - subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) + subroutine init_FF(use_RF_c, thisStat) - integer, intent(in) :: LJMIXPOLICY logical, intent(in) :: use_RF_c integer, intent(out) :: thisStat @@ -264,10 +253,10 @@ contains call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) if (nMatches .gt. 0) FF_uses_LJ = .true. - + call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList) if (nMatches .gt. 0) FF_uses_charges = .true. - + call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) if (nMatches .gt. 0) FF_uses_dipoles = .true. @@ -283,7 +272,7 @@ contains !! Assume sanity (for the sake of argument) haveSaneForceField = .true. - + !! check to make sure the FF_uses_RF setting makes sense if (FF_uses_dipoles) then @@ -300,27 +289,6 @@ contains endif endif - if (FF_uses_LJ) then - - select case (LJMIXPOLICY) - case (LB_MIXING_RULE) - call init_lj_FF(LB_MIXING_RULE, my_status) - case (EXPLICIT_MIXING_RULE) - call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) - case default - write(default_error,*) 'unknown LJ Mixing Policy!' - thisStat = -1 - haveSaneForceField = .false. - return - end select - if (my_status /= 0) then - thisStat = -1 - haveSaneForceField = .false. - return - end if - havePolicies = .true. - endif - if (FF_uses_sticky) then call check_sticky_FF(my_status) if (my_status /= 0) then @@ -330,7 +298,6 @@ contains end if endif - if (FF_uses_EAM) then call init_EAM_FF(my_status) if (my_status /= 0) then @@ -352,6 +319,7 @@ contains if (FF_uses_GB .and. FF_uses_LJ) then endif + if (.not. haveNeighborList) then !! Create neighbor lists call expandNeighborList(nLocal, my_status) @@ -361,9 +329,7 @@ contains return endif haveNeighborList = .true. - endif - - + endif end subroutine init_FF @@ -1185,13 +1151,12 @@ end module doForces !! Interfaces for C programs to module.... - subroutine initFortranFF(LJMIXPOLICY, use_RF_c, thisStat) + subroutine initFortranFF(use_RF_c, thisStat) use doForces, ONLY: init_FF - integer, intent(in) :: LJMIXPOLICY logical, intent(in) :: use_RF_c integer, intent(out) :: thisStat - call init_FF(LJMIXPOLICY, use_RF_c, thisStat) + call init_FF(use_RF_c, thisStat) end subroutine initFortranFF