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Adam's update from okeanos
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
energy_split-sep.F
diff --git
a/source/unres/src-HCD-5D/energy_split-sep.F
b/source/unres/src-HCD-5D/energy_split-sep.F
index
c4f6dd4
..
1b033a5
100644
(file)
--- a/
source/unres/src-HCD-5D/energy_split-sep.F
+++ b/
source/unres/src-HCD-5D/energy_split-sep.F
@@
-75,7
+75,13
@@
C FG slaves as WEIGHTS array.
weights_(17)=wbond
weights_(18)=scal14
weights_(21)=wsccor
weights_(17)=wbond
weights_(18)=scal14
weights_(21)=wsccor
+ weights_(22)=wliptran
+ weights_(25)=wtube
weights_(26)=wsaxs
weights_(26)=wsaxs
+ weights_(28)=wdfa_dist
+ weights_(29)=wdfa_tor
+ weights_(30)=wdfa_nei
+ weights_(31)=wdfa_beta
C FG Master broadcasts the WEIGHTS_ array
call MPI_Bcast(weights_(1),n_ene,
& MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
C FG Master broadcasts the WEIGHTS_ array
call MPI_Bcast(weights_(1),n_ene,
& MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
@@
-102,7
+108,13
@@
C FG slaves receive the WEIGHTS array
wbond=weights(17)
scal14=weights(18)
wsccor=weights(21)
wbond=weights(17)
scal14=weights(18)
wsccor=weights(21)
+ wliptran=weights(22)
+ wtube=weights(25)
wsaxs=weights(26)
wsaxs=weights(26)
+ wdfa_dist=weights_(28)
+ wdfa_tor=weights_(29)
+ wdfa_nei=weights_(30)
+ wdfa_beta=weights_(31)
endif
call MPI_Bcast(dc(1,1),6*nres,MPI_DOUBLE_PRECISION,
& king,FG_COMM,IERR)
endif
call MPI_Bcast(dc(1,1),6*nres,MPI_DOUBLE_PRECISION,
& king,FG_COMM,IERR)
@@
-498,6
+510,13
@@
C energy function
etors=0.0d0
endif
edihcnstr=0.0d0
etors=0.0d0
endif
edihcnstr=0.0d0
+c Lipid transfer
+ if (wliptran.gt.0) then
+ call Eliptransfer(eliptran)
+ else
+ eliptran=0.0d0
+ endif
+
if (ndih_constr.gt.0) call etor_constr(edihcnstr)
c print *,"Processor",myrank," computed Utor"
C
if (ndih_constr.gt.0) call etor_constr(edihcnstr)
c print *,"Processor",myrank," computed Utor"
C