if (itype(1).eq.21) nnt=2
if (itype(nres).eq.21) nct=nct-1
write(iout,*) 'NNT=',NNT,' NCT=',NCT
+c Read distance restraints
+ if (constr_dist.gt.0) then
+ call read_dist_constr
+ call hpb_partition
+ endif
+
call setup_var
call init_int_table
if (ns.gt.0) then
return
10 return1
end
+c-------------------------------------------------------------------------------
+ subroutine read_dist_constr
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.SBRIDGE'
+ integer ifrag_(2,100),ipair_(2,100)
+ double precision wfrag_(100),wpair_(100)
+ character*500 controlcard
+c write (iout,*) "Calling read_dist_constr"
+c write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
+c call flush(iout)
+ call card_concat(controlcard,.true.)
+ call readi(controlcard,"NFRAG",nfrag_,0)
+ call readi(controlcard,"NPAIR",npair_,0)
+ call readi(controlcard,"NDIST",ndist_,0)
+ call reada(controlcard,'DIST_CUT',dist_cut,5.0d0)
+ call multreadi(controlcard,"IFRAG",ifrag_(1,1),2*nfrag_,0)
+ call multreadi(controlcard,"IPAIR",ipair_(1,1),2*npair_,0)
+ call multreada(controlcard,"WFRAG",wfrag_(1),nfrag_,0.0d0)
+ call multreada(controlcard,"WPAIR",wpair_(1),npair_,0.0d0)
+ write (iout,*) "NFRAG",nfrag_," NPAIR",npair_," NDIST",ndist_
+ write (iout,*) "IFRAG"
+ do i=1,nfrag_
+ write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
+ enddo
+ write (iout,*) "IPAIR"
+ do i=1,npair_
+ write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i)
+ enddo
+ call flush(iout)
+ if (.not.refstr .and. nfrag_.gt.0) then
+ write (iout,*)
+ & "ERROR: no reference structure to compute distance restraints"
+ write (iout,*)
+ & "Restraints must be specified explicitly (NDIST=number)"
+ stop
+ endif
+ if (nfrag_.lt.2 .and. npair_.gt.0) then
+ write (iout,*) "ERROR: Less than 2 fragments specified",
+ & " but distance restraints between pairs requested"
+ stop
+ endif
+ call flush(iout)
+ do i=1,nfrag_
+ if (ifrag_(1,i).lt.nstart_sup) ifrag_(1,i)=nstart_sup
+ if (ifrag_(2,i).gt.nstart_sup+nsup-1)
+ & ifrag_(2,i)=nstart_sup+nsup-1
+c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
+ call flush(iout)
+ if (wfrag_(i).gt.0.0d0) then
+ do j=ifrag_(1,i),ifrag_(2,i)-1
+ do k=j+1,ifrag_(2,i)
+ write (iout,*) "j",j," k",k
+ ddjk=dist(j,k)
+ if (constr_dist.eq.1) then
+ nhpb=nhpb+1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
+ dhpb(nhpb)=ddjk
+ forcon(nhpb)=wfrag_(i)
+ else if (constr_dist.eq.2) then
+ if (ddjk.le.dist_cut) then
+ nhpb=nhpb+1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
+ dhpb(nhpb)=ddjk
+ forcon(nhpb)=wfrag_(i)
+ endif
+ else
+ nhpb=nhpb+1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
+ dhpb(nhpb)=ddjk
+ forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2)
+ endif
+ write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+ enddo
+ enddo
+ endif
+ enddo
+ do i=1,npair_
+ if (wpair_(i).gt.0.0d0) then
+ ii = ipair_(1,i)
+ jj = ipair_(2,i)
+ if (ii.gt.jj) then
+ itemp=ii
+ ii=jj
+ jj=itemp
+ endif
+ do j=ifrag_(1,ii),ifrag_(2,ii)
+ do k=ifrag_(1,jj),ifrag_(2,jj)
+ nhpb=nhpb+1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
+ forcon(nhpb)=wpair_(i)
+ dhpb(nhpb)=dist(j,k)
+ write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+ enddo
+ enddo
+ endif
+ enddo
+ do i=1,ndist_
+ read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
+ & ibecarb(i),forcon(nhpb+1)
+ if (forcon(nhpb+1).gt.0.0d0) then
+ nhpb=nhpb+1
+ if (ibecarb(i).gt.0) then
+ ihpb(i)=ihpb(i)+nres
+ jhpb(i)=jhpb(i)+nres
+ endif
+ if (dhpb(nhpb).eq.0.0d0)
+ & dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
+ endif
+ enddo
+ do i=1,nhpb
+ write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ",
+ & i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i)
+ enddo
+ call flush(iout)
+ return
+ end
projects / unres.git / blobdiff