X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fenergy_split-sep.F;h=1b033a5a06204f85137a4895b69b46b3260b948e;hb=5836ecdab5a8b95f079bbf6e07374dee3fce8a26;hp=c4f6dd4eed6d580ee03f9eebc1a23b22ff6a79b0;hpb=a05e8996b6fb955dc21aef7a85db21ee73d0a9d3;p=unres.git 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 --- 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_(22)=wliptran + weights_(25)=wtube 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) @@ -102,7 +108,13 @@ C FG slaves receive the WEIGHTS array wbond=weights(17) scal14=weights(18) wsccor=weights(21) + wliptran=weights(22) + wtube=weights(25) 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) @@ -498,6 +510,13 @@ C energy function 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