! integer :: rescode
! double precision x(maxvar)
character(len=256) :: pdbfile
- character(len=480) :: weightcard
+ character(len=800) :: weightcard
character(len=80) :: weightcard_t!,ucase
! integer,dimension(:),allocatable :: itype_pdb !(maxres)
! common /pizda/ itype_pdb
call reada(weightcard,'WTURN6',wturn6,1.0D0)
call reada(weightcard,'WSCCOR',wsccor,1.0D0)
call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
+ call reada(weightcard,'WVDWPP_NUCL',wvdwpp_nucl,0.0D0)
+ call reada(weightcard,'WELPP',welpp,0.0d0)
+ call reada(weightcard,'WVDWPSB',wvdwpsb,0.0d0)
+ call reada(weightcard,'WELPSB',welpsb,0.0D0)
+ call reada(weightcard,'WVDWSB',wvdwsb,0.0d0)
+ call reada(weightcard,'WELSB',welsb,0.0D0)
+ call reada(weightcard,'WBOND_NUCL',wbond_nucl,0.0D0)
+ call reada(weightcard,'WANG_NUCL',wang_nucl,0.0D0)
+ call reada(weightcard,'WSBLOC',wsbloc,0.0D0)
+ call reada(weightcard,'WTOR_NUCL',wtor_nucl,0.0D0)
+ call reada(weightcard,'WTORD_NUCL',wtor_d_nucl,0.0D0)
+ call reada(weightcard,'WCORR_NUCL',wcorr_nucl,0.0D0)
+ call reada(weightcard,'WCORR3_NUCL',wcorr3_nucl,0.0D0)
call reada(weightcard,'WBOND',wbond,1.0D0)
call reada(weightcard,'WTOR',wtor,1.0D0)
call reada(weightcard,'WTORD',wtor_d,1.0D0)
call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
call reada(weightcard,'TEMP0',temp0,300.0d0)
+ call reada(weightcard,'WSCBASE',wscbase,0.0D0)
if (index(weightcard,'SOFT').gt.0) ipot=6
+ call reada(weightcard,'WBOND_NUCL',wbond_nucl,0.0D0)
+ call reada(weightcard,'WCATCAT',wcatcat,0.0d0)
+ call reada(weightcard,'WCATPROT',wcatprot,0.0d0)
+ call reada(weightcard,'WPEPBASE',wpepbase,1.0d0)
+ call reada(weightcard,'WSCPHO',wscpho,0.0d0)
+ call reada(weightcard,'WPEPPHO',wpeppho,0.0d0)
+
! 12/1/95 Added weight for the multi-body term WCORR
call reada(weightcard,'WCORRH',wcorr,1.0D0)
if (wcorr4.gt.0.0d0) wcorr=wcorr4
nnt=nstart_sup
nct=nstart_sup+nsup-1
!el if(.not.allocated(icont_ref))
- allocate(icont_ref(2,12*nres)) ! maxcont=12*maxres
+ allocate(icont_ref(2,(nres/2)*nres)) ! maxcont=12*maxres
call contact(.false.,ncont_ref,icont_ref,co)
if (sideadd) then
if (indpdb.eq.0) then
nres_molec(:)=0
allocate(sequence(maxres,5))
-
- if (protein) then
+! itype(:,:)=0
+ itmp=0
+ if (protein) then
! Read sequence if not taken from the pdb file.
molec=1
read (inp,*) nres_molec(molec)
-! print *,'nres=',nres
+ print *,'nres=',nres
if (iscode.gt.0) then
read (inp,'(80a1)') (sequence(i,molec)(1:1),i=1,nres_molec(molec))
else
read (inp,'(20(1x,a3))') (sequence(i,molec),i=1,nres_molec(molec))
endif
+! read(inp,*) weightcard_t
+! print *,"po seq" weightcard_t
! Convert sequence to numeric code
do i=1,nres_molec(molec)
+ itmp=itmp+1
itype(i,1)=rescode(i,sequence(i,molec),iscode,molec)
+ print *,itype(i,1)
+
enddo
endif
+! read(inp,*) weightcard_t
+! print *,"po seq", weightcard_t
+
if (nucleic) then
! Read sequence if not taken from the pdb file.
molec=2
! Convert sequence to numeric code
do i=1,nres_molec(molec)
- istype(i)=sugarcode(sequence(i,molec)(1:1),i)
- itype(i,1)=rescode(i,sequence(i,molec)(2:2),iscode,molec)
+ itmp=itmp+1
+ istype(itmp)=sugarcode(sequence(i,molec)(1:1),i)
+ itype(itmp,molec)=rescode(i,sequence(i,molec)(2:2),iscode,molec)
enddo
endif
! Convert sequence to numeric code
print *,nres_molec(molec)
do i=1,nres_molec(molec)
- itype(i,1)=rescode(i,sequence(i,molec),iscode,molec)
+ itmp=itmp+1
+ print *,itmp,"itmp"
+ itype(itmp,molec)=rescode(i,sequence(i,molec),iscode,molec)
enddo
endif
nres=0
enddo
! Assign initial virtual bond lengths
-!elwrite(iout,*) "test_alloc"
+ if(.not.allocated(molnum)) then
+ allocate(molnum(nres+1))
+ itmp=0
+ do i=1,5
+ do j=1,nres_molec(i)
+ itmp=itmp+1
+ molnum(itmp)=i
+ enddo
+ enddo
+! print *,nres_molec(i)
+ endif
if(.not.allocated(vbld)) allocate(vbld(2*nres))
-!elwrite(iout,*) "test_alloc"
if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
-!elwrite(iout,*) "test_alloc"
do i=2,nres
vbld(i)=vbl
vbld_inv(i)=vblinv
enddo
do i=2,nres-1
- vbld(i+nres)=dsc(iabs(itype(i,1)))
- vbld_inv(i+nres)=dsc_inv(iabs(itype(i,1)))
+ print *, "molnum",molnum(i),itype(i,molnum(i))
+ vbld(i+nres)=dsc(iabs(itype(i,molnum(i))))
+ vbld_inv(i+nres)=dsc_inv(iabs(itype(i,molnum(i))))
! write (iout,*) "i",i," itype",itype(i,1),
! & " dsc",dsc(itype(i,1))," vbld",vbld(i),vbld(i+nres)
enddo
enddo
if(me.eq.king.or..not.out1file)then
write (iout,*) "ITEL"
+ print *,nres,"nres"
do i=1,nres-1
write (iout,*) i,itype(i,1),itel(i)
enddo
endif
call read_bridge
!--------------------------------
+ print *,"tu dochodze"
! znamy nres oraz nss można zaalokowac potrzebne tablice
call alloc_geo_arrays
call alloc_ener_arrays
endif
#endif
nct=nres
-!d print *,'NNT=',NNT,' NCT=',NCT
- if (itype(1,1).eq.ntyp1) nnt=2
- if (itype(nres,1).eq.ntyp1) nct=nct-1
+ print *,'NNT=',NNT,' NCT=',NCT
+ if (itype(1,molnum(1)).eq.ntyp1_molec(molnum(1))) nnt=2
+ if (itype(nres,molnum(nres)).eq.ntyp1_molec(molnum(nres))) nct=nct-1
if (pdbref) then
if(me.eq.king.or..not.out1file) &
write (iout,'(a,i3)') 'nsup=',nsup
((c(l,k+nres),l=1,3),k=nnt,nct)
write (iout,*) "Exit READ_CART"
write (iout,'(8f10.5)') &
- ((c(l,k),l=1,3),k=1,nres),&
+ ((c(l,k),l=1,3),k=1,nres)
+ write (iout,'(8f10.5)') &
((c(l,k+nres),l=1,3),k=nnt,nct)
call int_from_cart1(.true.)
write (iout,*) "Finish INT_TO_CART"
do i=2,nres-1
alph(i)=110d0*deg2rad
enddo
-!elwrite (iout,*)"alph(i)*deg2rad",(alph(i), i=1,nres)
do i=2,nres-1
omeg(i)=-120d0*deg2rad
if (itype(i,1).le.0) omeg(i)=-omeg(i)
call read_threadbase
endif
call setup_var
-!elwrite (iout,*)"alph(i)*deg2rad",(alph(i), i=1,nres)
if (me.eq.king .or. .not. out1file) &
call intout
-!elwrite (iout,*)"alph(i)*rad2deg",(alph(i)*rad2deg, i=1,nres)
if (ns.gt.0 .and. (me.eq.king .or. .not.out1file) ) then
write (iout,'(/a,i3,a)') &
'The chain contains',ns,' disulfide-bridging cysteines.'
projects / unres4.git / blobdiff