! Check whether the specified bridging residues are cystines.
do i=1,ns
write(iout,*) i,iss(i)
- if (itype(iss(i)).ne.1) then
+ 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),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),1),i,&
' can form a disulfide bridge?!!!'
#ifdef MPI
call MPI_Finalize(MPI_COMM_WORLD,ierror)
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)
!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,&
- restyp(iti),hfrag(1,j)-1,&
- restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
+ restyp(iti,1),hfrag(1,j)-1,&
+ restyp(itj,1),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
else
write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') &
'HELIX',j,'H',j,&
- restyp(iti),hfrag(1,j)-1,&
- restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
+ restyp(iti,1),hfrag(1,j)-1,&
+ restyp(itj,1),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
endif
enddo
endif
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,&
- restyp(iti),bfrag(1,j)-1,&
- restyp(itj),bfrag(2,j)-2,0
+ restyp(iti,1),bfrag(1,j)-1,&
+ restyp(itj,1),bfrag(2,j)-2,0
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,&
- restyp(itl),bfrag(4,j),&
- restyp(itk),bfrag(3,j)-1,-1,&
- "N",restyp(itk),bfrag(3,j)-1,&
- "O",restyp(iti),bfrag(1,j)-1
+ restyp(itl,1),bfrag(4,j),&
+ restyp(itk,1),bfrag(3,j)-1,-1,&
+ "N",restyp(itk,1),bfrag(3,j)-1,&
+ "O",restyp(iti,1),bfrag(1,j)-1
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)') &
'SHEET',2,'B',j,2,&
- restyp(itk),bfrag(3,j)-1,&
- restyp(itl),bfrag(4,j)-2,1,&
- "N",restyp(itk),bfrag(3,j)-1,&
- "O",restyp(iti),bfrag(1,j)-1
+ restyp(itk,1),bfrag(3,j)-1,&
+ restyp(itl,1),bfrag(4,j)-2,1,&
+ "N",restyp(itk,1),bfrag(3,j)-1,&
+ "O",restyp(iti,1),bfrag(1,j)-1
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
ires=ires+1
iatom=iatom+1
ica(i)=iatom
- write (iunit,10) iatom,restyp(iti),chainid(ichain),&
+ write (iunit,10) iatom,restyp(iti,1),chainid(ichain),&
ires,(c(j,i),j=1,3),vtot(i)
if (iti.ne.10) then
iatom=iatom+1
- write (iunit,20) iatom,restyp(iti),chainid(ichain),&
+ write (iunit,20) iatom,restyp(iti,1),chainid(ichain),&
ires,(c(j,nres+i),j=1,3),&
vtot(i+nres)
endif
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),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),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)
- write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i),&
+ iti=itype(i,1)
+ write (iout,'(a3,i4,6f10.3)') restyp(iti,1),i,vbld(i),&
rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),rad2deg*alph(i),&
rad2deg*omeg(i)
enddo
projects / unres4.git / blobdiff