write(iout,*) ' iss:',(iss(i),i=1,ns)
! Check whether the specified bridging residues are cystines.
do i=1,ns
- if (itype(iss(i)).ne.1) then
+ write(iout,*) i,iss(i)
+ if (itype(iss(i),1).ne.1) then
if (me.eq.king.or..not.out1file) write (iout,'(2a,i3,a)') &
'Do you REALLY think that the residue ',&
- restyp(itype(iss(i))),i,&
+ restyp(itype(iss(i),1)),i,&
' can form a disulfide bridge?!!!'
write (*,'(2a,i3,a)') &
'Do you REALLY think that the residue ',&
- restyp(itype(iss(i))),i,&
+ restyp(itype(iss(i),1)),i,&
' can form a disulfide bridge?!!!'
#ifdef MPI
call MPI_Finalize(MPI_COMM_WORLD,ierror)
#endif
endif
enddo
+ if (dyn_ss) then
+ if(.not.allocated(ihpb)) allocate(ihpb(ns))
+ if(.not.allocated(jhpb)) allocate(jhpb(ns))
+ endif
! Read preformed bridges.
if (ns.gt.0) then
read (inp,*) nss
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
+ if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
do j=1,3
dc(j,i+nres)=c(j,i+nres)-c(j,i)
dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
card=card(:ilen(card)+1)//karta
return
end subroutine card_concat
+!----------------------------------------------------------------------------
+ subroutine read_afminp
+ use geometry_data
+ use energy_data
+ use control_data, only:out1file
+ use MPI_data
+ character*320 afmcard
+ integer i
+ print *, "wchodze"
+ call card_concat(afmcard,.true.)
+ call readi(afmcard,"BEG",afmbeg,0)
+ call readi(afmcard,"END",afmend,0)
+ call reada(afmcard,"FORCE",forceAFMconst,0.0d0)
+ call reada(afmcard,"VEL",velAFMconst,0.0d0)
+ print *,'FORCE=' ,forceAFMconst
+!------ NOW PROPERTIES FOR AFM
+ distafminit=0.0d0
+ do i=1,3
+ distafminit=(c(i,afmend)-c(i,afmbeg))**2+distafminit
+ enddo
+ distafminit=dsqrt(distafminit)
+ print *,'initdist',distafminit
+ return
+ end subroutine read_afminp
!-----------------------------------------------------------------------------
subroutine read_dist_constr
use MPI_data
! write (iout,*) "Calling read_dist_constr"
! write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
! call flush(iout)
+ if(.not.allocated(ihpb)) allocate(ihpb(maxdim))
+ if(.not.allocated(jhpb)) allocate(jhpb(maxdim))
+ if(.not.allocated(dhpb)) allocate(dhpb(maxdim))
+ if(.not.allocated(dhpb1)) allocate(dhpb1(maxdim))
+ if(.not.allocated(forcon)) allocate(forcon(maxdim))
+ if(.not.allocated(fordepth)) allocate(fordepth(maxdim))
+ if ((genconstr.gt.0).and.(constr_dist.eq.11)) then
+ call gen_dist_constr2
+ go to 1712
+ endif
call card_concat(controlcard,.true.)
call readi(controlcard,"NFRAG",nfrag_,0)
call readi(controlcard,"NPAIR",npair_,0)
! do i=1,npair_
! write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i)
! enddo
- if(.not.allocated(ihpb)) allocate(ihpb(maxdim))
- if(.not.allocated(jhpb)) allocate(jhpb(maxdim))
- if(.not.allocated(dhpb)) allocate(dhpb(maxdim))
- if(.not.allocated(forcon)) allocate(forcon(maxdim))
-
+! if(.not.allocated(ihpb)) allocate(ihpb(maxdim))
+! if(.not.allocated(jhpb)) allocate(jhpb(maxdim))
+! if(.not.allocated(dhpb)) allocate(dhpb(maxdim))
+! if(.not.allocated(forcon)) allocate(forcon(maxdim))
+
call flush(iout)
do i=1,nfrag_
if (ifrag_(1,i).lt.nstart_sup) ifrag_(1,i)=nstart_sup
endif
enddo
do i=1,ndist_
- read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1)
+! read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1)
+! if (forcon(nhpb+1).gt.0.0d0) then
+! nhpb=nhpb+1
+! dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
+ if (constr_dist.eq.11) then
+ read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i), &
+ ibecarb(i),forcon(nhpb+1),fordepth(nhpb+1)
+ fordepth(nhpb+1)=fordepth(nhpb+1)/forcon(nhpb+1)
+ else
+!C print *,"in else"
+ read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i), &
+ ibecarb(i),forcon(nhpb+1)
+ endif
if (forcon(nhpb+1).gt.0.0d0) then
nhpb=nhpb+1
- dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
+ 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
+
#ifdef MPI
if (.not.out1file .or. me.eq.king) &
write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",&
write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",&
nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
#endif
- endif
enddo
+ 1712 continue
call flush(iout)
return
end subroutine read_dist_constr
!-----------------------------------------------------------------------------
+ subroutine gen_dist_constr2
+ use MPI_data
+ ! use control
+ use geometry, only: dist
+ use geometry_data
+ use control_data
+ use energy_data
+ integer :: i,j
+ real(kind=8) :: distance
+ if (constr_dist.eq.11) then
+ do i=nstart_sup,nstart_sup+nsup-1
+ do j=i+2,nstart_sup+nsup-1
+ distance=dist(i,j)
+ if (distance.le.15.0) then
+ nhpb=nhpb+1
+ ihpb(nhpb)=i+nstart_seq-nstart_sup
+ jhpb(nhpb)=j+nstart_seq-nstart_sup
+ forcon(nhpb)=sqrt(0.04*distance)
+ fordepth(nhpb)=sqrt(40.0/distance)
+ dhpb(nhpb)=distance-0.1d0
+ dhpb1(nhpb)=distance+0.1d0
+
+#ifdef MPI
+ if (.not.out1file .or. me.eq.king) &
+ write (iout,'(a,3i5,f8.2,f10.2)') "+dist.constr ", &
+ nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#else
+ write (iout,'(a,3i5,f8.2,f10.2)') "+dist.constr ", &
+ nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+#endif
+ endif
+ enddo
+ enddo
+ else
+ do i=nstart_sup,nstart_sup+nsup-1
+ do j=i+2,nstart_sup+nsup-1
+ nhpb=nhpb+1
+ ihpb(nhpb)=i+nstart_seq-nstart_sup
+ jhpb(nhpb)=j+nstart_seq-nstart_sup
+ forcon(nhpb)=weidis
+ dhpb(nhpb)=dist(i,j)
+ enddo
+ enddo
+ endif
+ return
+ end subroutine gen_dist_constr2
+
+!-----------------------------------------------------------------------------
#ifdef WINIFL
subroutine flush(iu)
return
!model write (iunit,'(a5,i6)') 'MODEL',1
if (nhfrag.gt.0) then
do j=1,nhfrag
- iti=itype(hfrag(1,j))
- itj=itype(hfrag(2,j))
+ iti=itype(hfrag(1,j),1)
+ itj=itype(hfrag(2,j),1)
if (j.lt.10) then
write (iunit,'(a5,i5,1x,a1,i1,2x,a3,i7,2x,a3,i7,i3,t76,i5)') &
'HELIX',j,'H',j,&
do j=1,nbfrag
- iti=itype(bfrag(1,j))
- itj=itype(bfrag(2,j)-1)
+ iti=itype(bfrag(1,j),1)
+ itj=itype(bfrag(2,j)-1,1)
write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3)') &
'SHEET',1,'B',j,2,&
if (bfrag(3,j).gt.bfrag(4,j)) then
- itk=itype(bfrag(3,j))
- itl=itype(bfrag(4,j)+1)
+ itk=itype(bfrag(3,j),1)
+ itl=itype(bfrag(4,j)+1,1)
write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3,2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)') &
'SHEET',2,'B',j,2,&
else
- itk=itype(bfrag(3,j))
- itl=itype(bfrag(4,j)-1)
+ itk=itype(bfrag(3,j),1)
+ itl=itype(bfrag(4,j)-1,1)
write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3,2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)') &
ichain=1
ires=0
do i=nnt,nct
- iti=itype(i)
- iti1=itype(i+1)
+ iti=itype(i,1)
+ iti1=itype(i+1,1)
if ((iti.eq.ntyp1).and.(iti1.eq.ntyp1)) cycle
if (iti.eq.ntyp1) then
ichain=ichain+1
enddo
write (iunit,'(a)') 'TER'
do i=nnt,nct-1
- if (itype(i).eq.ntyp1) cycle
- if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
+ if (itype(i,1).eq.ntyp1) cycle
+ if (itype(i,1).eq.10 .and. itype(i+1,1).ne.ntyp1) then
write (iunit,30) ica(i),ica(i+1)
- else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
+ else if (itype(i,1).ne.10 .and. itype(i+1,1).ne.ntyp1) then
write (iunit,30) ica(i),ica(i+1),ica(i)+1
- else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
+ else if (itype(i,1).ne.10 .and. itype(i+1,1).eq.ntyp1) then
write (iunit,30) ica(i),ica(i)+1
endif
enddo
- if (itype(nct).ne.10) then
+ if (itype(nct,1).ne.10) then
write (iunit,30) ica(nct),ica(nct)+1
endif
do i=1,nss
write (imol2,'(a)') '\@<TRIPOS>ATOM'
do i=nnt,nct
write (zahl,'(i3)') i
- pom=ucase(restyp(itype(i)))
+ pom=ucase(restyp(itype(i,1)))
res_num = pom(:3)//zahl(2:)
write (imol2,10) i,(c(j,i),j=1,3),i,res_num,0.0
enddo
write (imol2,'(a)') '\@<TRIPOS>SUBSTRUCTURE'
do i=nnt,nct
write (zahl,'(i3)') i
- pom = ucase(restyp(itype(i)))
+ pom = ucase(restyp(itype(i,1)))
res_num = pom(:3)//zahl(2:)
write (imol2,30) i-nnt+1,res_num,i-nnt+1,0
enddo
write (iout,'(7a)') ' Res ',' d',' Theta',&
' Phi',' Dsc',' Alpha',' Omega'
do i=1,nres
- iti=itype(i)
+ iti=itype(i,1)
write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i),&
rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),rad2deg*alph(i),&
rad2deg*omeg(i)
! iii=igeom
igeom=iout
#endif
+ print *,nss
IF (NSS.LE.9) THEN
#ifdef CLUSTER
WRITE (igeom,180) IT,ENER,free,NSS,(IHPB(I),JHPB(I),I=1,NSS)
projects / unres4.git / blobdiff