fail=.true.
ii=0
do while (fail .and. ii .le. maxsi)
- call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail)
+ call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail,molnum(i))
ii = ii+1
enddo
endif
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)
+! print *,"KUR..",wtor_nucl
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,'WCORR3_NUC',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,'WBOND_NUCL',wbond_nucl,0.0D0)
call reada(weightcard,'WCATCAT',wcatcat,0.0d0)
call reada(weightcard,'WCATPROT',wcatprot,0.0d0)
+ call reada(weightcard,'WCATNUCL',wcatnucl,0.0d0)
call reada(weightcard,'WPEPBASE',wpepbase,1.0d0)
call reada(weightcard,'WSCPHO',wscpho,0.0d0)
call reada(weightcard,'WPEPPHO',wpeppho,0.0d0)
weights(17)=wbond
weights(18)=scal14
weights(21)=wsccor
+ weights(26)=wvdwpp_nucl
+ weights(27)=welpp
+ weights(28)=wvdwpsb
+ weights(29)=welpsb
+ weights(30)=wvdwsb
+ weights(31)=welsb
+ weights(32)=wbond_nucl
+ weights(33)=wang_nucl
+ weights(34)=wsbloc
+ weights(35)=wtor_nucl
+ weights(36)=wtor_d_nucl
+ weights(37)=wcorr_nucl
+ weights(38)=wcorr3_nucl
+ weights(41)=wcatcat
+ weights(42)=wcatprot
+ weights(46)=wscbase
+ weights(47)=wpepbase
+ weights(48)=wscpho
+ weights(49)=wpeppho
+ weights(50)=wcatnucl
+
if(me.eq.king.or..not.out1file) &
write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,&
34 continue
! print *,'Begin reading pdb data'
call readpdb
+! call int_from_cart1(.true.)
+
! print *,'Finished reading pdb data'
if(me.eq.king.or..not.out1file) &
write (iout,'(a,i3,a,i3)')'nsup=',nsup,&
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
- call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
+ call gen_side(iti,theta(i+1),alph(i),omeg(i),fail,molnum(i))
nsi=nsi+1
enddo
if(fail) write(iout,*)'Adding sidechain failed for res ',&
do i=1,nres_molec(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)
+ sequence(i,molec)=sequence(i,molec)(1:2)
+ itype(itmp,molec)=rescode(i,sequence(i,molec),iscode,molec)
enddo
endif
nres=0
do i=1,5
nres=nres+nres_molec(i)
- print *,nres_molec(i)
+ print *,"nres_molec",nres,nres_molec(i)
enddo
! Assign initial virtual bond lengths
enddo
! print *,nres_molec(i)
endif
- if(.not.allocated(vbld)) allocate(vbld(2*nres))
+ print *,nres,"nres"
+ if(.not.allocated(vbld)) then
+ print *, "I DO ENTER"
+ allocate(vbld(2*nres))
+ endif
if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
do i=2,nres
+ if (molnum(i).eq.1) then
vbld(i)=vbl
vbld_inv(i)=vblinv
+
+ else
+ vbld(i)=7.0
+ vbld_inv(i)=1.0/7.0
+ endif
enddo
do i=2,nres-1
- print *, "molnum",molnum(i),itype(i,molnum(i))
+ if (molnum(i).eq.1) then
+! print *, "molnum",molnum(i),itype(i,molnum(i)),nres,i
vbld(i+nres)=dsc(iabs(itype(i,molnum(i))))
vbld_inv(i+nres)=dsc_inv(iabs(itype(i,molnum(i))))
+ else
+ vbld(i+nres)=vbldsc0_nucl(1,iabs(itype(i,molnum(i))))
+ vbld_inv(i+nres)=1.0/vbldsc0_nucl(1,iabs(itype(i,molnum(i))))
+ endif
! write (iout,*) "i",i," itype",itype(i,1),
! & " dsc",dsc(itype(i,1))," vbld",vbld(i),vbld(i+nres)
enddo
endif
call read_bridge
!--------------------------------
- print *,"tu dochodze"
+! print *,"tu dochodze"
! znamy nres oraz nss można zaalokowac potrzebne tablice
call alloc_geo_arrays
call alloc_ener_arrays
enddo
else if (ndih_constr.lt.0) then
raw_psipred=.true.
+ allocate(idih_constr(nres))
allocate(secprob(3,nres))
allocate(vpsipred(3,nres))
allocate(sdihed(2,nres))
enddo
endif
if (i2ndstr.gt.0) call secstrp2dihc
+ if (indpdb.gt.0) then
+ write(iout,*) "WCHODZE TU!!"
+ call int_from_cart1(.true.)
+ endif
! call geom_to_var(nvar,x)
! call etotal(energia(0))
! call enerprint(energia(0))