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,1.0D0)
if (index(weightcard,'SOFT').gt.0) ipot=6
call reada(weightcard,'WBOND_NUCL',wbond_nucl,1.0D0)
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,1.0d0)
+ call reada(weightcard,'WPEPPHO',wpeppho,1.0d0)
+
! 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
if (indpdb.eq.0) then
nres_molec(:)=0
allocate(sequence(maxres,5))
-
- if (protein) then
+! itype(:,:)=0
+ if (protein) then
! Read sequence if not taken from the pdb file.
molec=1
read (inp,*) 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)
itype(i,1)=rescode(i,sequence(i,molec),iscode,molec)
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
! Assign initial virtual bond lengths
!elwrite(iout,*) "test_alloc"
+ if(.not.allocated(molnum)) then
+ allocate(molnum(nres))
+ 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))
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