X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenecalc1.F;h=36ef370ebb673216317f285acd96622fe994fe34;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=8a52e49323d8ed4338165f9d64ba483ab4f88fd9;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F index 8a52e49..36ef370 100644 --- a/source/wham/src-M/enecalc1.F +++ b/source/wham/src-M/enecalc1.F @@ -35,7 +35,7 @@ double precision tole /1.0d-1/ integer i,itj,ii,iii,j,k,l,licz integer ir,ib,ipar,iparm - integer iscor,islice + integer iscor,islice,scount_buff(0:99) real*4 csingle(3,maxres2) double precision energ double precision temp @@ -170,7 +170,7 @@ C write (iout,*) "tuz za energia" #undef DEBUG #ifdef DEBUG write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21) - write (iout,*) "ftors",ftors + write (iout,*) "ftors(1)",ftors(1) call briefout(i,energia(0)) temp=1.0d0/(beta_h(ib,ipar)*1.987D-3) write (iout,*) "temp", temp @@ -280,12 +280,15 @@ c & " snk",snk_p(iR,ib,ipar) 121 continue enddo #ifdef MPI - scount(me)=iii - write (iout,*) "Me",me," scount",scount(me) + scount_buff(me)=iii + write (iout,*) "Me",me," scount_buff",scount_buff(me) call flush(iout) c Master gathers updated numbers of conformations written by all procs. - call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1, +c call MPI_AllGather(MPI_IN_PLACE,1,MPI_DATATYPE_NULL,scount(0),1, +c & MPI_INTEGER, WHAM_COMM, IERROR) + call MPI_AllGather( scount_buff(me), 1, MPI_INTEGER, scount(0), 1, & MPI_INTEGER, WHAM_COMM, IERROR) + indstart(0)=1 indend(0)=scount(0) do i=1, Nprocs-1 @@ -371,7 +374,7 @@ c------------------------------------------------------------------------------ double precision energ integer ilen,iroof external ilen,iroof - integer ir,ib,iparm + integer ir,ib,iparm, scount_buff(0:99) integer isecstr(maxres) write (licz2,'(bz,i2.2)') islice call opentmp(islice,ientout,bprotfile_temp) @@ -676,8 +679,13 @@ c write (iout,*) "xdrf3dfcoord" c call flush(iout) call xdrfint_(ixdrf, nss, iret) do j=1,nss - call xdrfint_(ixdrf, ihpb(j), iret) - call xdrfint_(ixdrf, jhpb(j), iret) + if (dyn_ss) then + call xdrfint(ixdrf, idssb(j)+nres, iret) + call xdrfint(ixdrf, jdssb(j)+nres, iret) + else + call xdrfint_(ixdrf, ihpb(j), iret) + call xdrfint_(ixdrf, jhpb(j), iret) + endif enddo call xdrffloat_(ixdrf,real(eini),iret) call xdrffloat_(ixdrf,real(efree),iret) @@ -688,8 +696,13 @@ c call flush(iout) call xdrfint(ixdrf, nss, iret) do j=1,nss - call xdrfint(ixdrf, ihpb(j), iret) - call xdrfint(ixdrf, jhpb(j), iret) + if (dyn_ss) then + call xdrfint(ixdrf, idssb(j)+nres, iret) + call xdrfint(ixdrf, jdssb(j)+nres, iret) + else + call xdrfint(ixdrf, ihpb(j), iret) + call xdrfint(ixdrf, jhpb(j), iret) + endif enddo call xdrffloat(ixdrf,real(eini),iret) call xdrffloat(ixdrf,real(efree),iret) @@ -733,11 +746,36 @@ c------------------------------------------------------------------------------ endif call int_from_cart1(.false.) do j=nnt+1,nct + if (wliptran.gt.0d0) then + if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and. + & (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.3d0)) then + if (iprint.gt.0) + & write (iout,*) "Bad CA-CA bond length",j," ",vbld(j), + & " for conformation",ii,wliptran + if (iprint.gt.1) then + write (iout,*) "The Cartesian geometry is:" + write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres) + write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct) + write (iout,*) "The internal geometry is:" + write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct) + write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct) + write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres) + write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres) + write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1) + write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1) + endif + if (iprint.gt.0) write (iout,*) + & "This conformation WILL NOT be added to the database." + conf_check=.false. + return + endif + + else if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and. & (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then if (iprint.gt.0) & write (iout,*) "Bad CA-CA bond length",j," ",vbld(j), - & " for conformation",ii + & " for conformation",ii,wliptran if (iprint.gt.1) then write (iout,*) "The Cartesian geometry is:" write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres) @@ -755,6 +793,7 @@ c------------------------------------------------------------------------------ conf_check=.false. return endif + endif enddo do j=nnt,nct itj=itype(j)