real(kind=8),dimension(3,maxres2+2) :: c_alloc
real(kind=8),dimension(3,0:maxres2) :: dc_alloc
+ real(kind=8),dimension(:,:), allocatable :: secprob
integer,dimension(maxres) :: itype_alloc
integer :: iti,nsi,maxsi,itrial,itmp
- real(kind=8) :: wlong,scalscp,co,ssscale
+ real(kind=8) :: wlong,scalscp,co,ssscale,phihel,phibet,sigmahel,&
+ sigmabet,sumv
allocate(weights(n_ene))
!-----------------------------
allocate(c(3,2*maxres+2)) !(3,maxres2+2) maxres2=2*maxres
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)
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
+
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,&
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)
+ itype(itmp,molec)=rescode(i,sequence(i,molec)(1:2),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
vbld(i)=vbl
vbld_inv(i)=vblinv
enddo
do i=2,nres-1
- print *, "molnum",molnum(i),itype(i,molnum(i))
+! 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))))
! write (iout,*) "i",i," itype",itype(i,1),
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
read (inp,*) ndih_constr
if (ndih_constr.gt.0) then
+ raw_psipred=.false.
allocate(idih_constr(ndih_constr),idih_nconstr(ndih_constr)) !(maxdih_constr)
allocate(phi0(ndih_constr),drange(ndih_constr)) !(maxdih_constr)
allocate(ftors(ndih_constr)) !(maxdih_constr)
phibound(1,ii) = phi0(i)-drange(i)
phibound(2,ii) = phi0(i)+drange(i)
enddo
+ else if (ndih_constr.lt.0) then
+ raw_psipred=.true.
+ allocate(secprob(3,nres))
+ allocate(vpsipred(3,nres))
+ allocate(sdihed(2,nres))
+ call card_concat(weightcard,.true.)
+ call reada(weightcard,"PHIHEL",phihel,50.0D0)
+ call reada(weightcard,"PHIBET",phibet,180.0D0)
+ call reada(weightcard,"SIGMAHEL",sigmahel,30.0d0)
+ call reada(weightcard,"SIGMABET",sigmabet,40.0d0)
+ call reada(weightcard,"WDIHC",wdihc,0.591D0)
+ write (iout,*) "Weight of dihedral angle restraints",wdihc
+ read(inp,'(9x,3f7.3)') &
+ (secprob(1,i),secprob(2,i),secprob(3,i),i=nnt,nct)
+ write (iout,*) "The secprob array"
+ do i=nnt,nct
+ write (iout,'(i5,3f8.3)') i,(secprob(j,i),j=1,3)
+ enddo
+ ndih_constr=0
+ do i=nnt+3,nct
+ if (itype(i-3,1).ne.ntyp1 .and. itype(i-2,1).ne.ntyp1 &
+ .and. itype(i-1,1).ne.ntyp1 .and. itype(i,1).ne.ntyp1) then
+ ndih_constr=ndih_constr+1
+ idih_constr(ndih_constr)=i
+ sumv=0.0d0
+ do j=1,3
+ vpsipred(j,ndih_constr)=secprob(j,i-1)*secprob(j,i-2)
+ sumv=sumv+vpsipred(j,ndih_constr)
+ enddo
+ do j=1,3
+ vpsipred(j,ndih_constr)=vpsipred(j,ndih_constr)/sumv
+ enddo
+ phibound(1,ndih_constr)=phihel*deg2rad
+ phibound(2,ndih_constr)=phibet*deg2rad
+ sdihed(1,ndih_constr)=sigmahel*deg2rad
+ sdihed(2,ndih_constr)=sigmabet*deg2rad
+ endif
+ enddo
+
endif
if (with_theta_constr) then
!C with_theta_constr is keyword allowing for occurance of theta constrains
enddo
return
else
- call read_angles(inp,*36)
+ write(iout,*) "read angles from input"
+ call read_angles(inp,*36)
+ call chainbuild
+
endif
goto 37
36 write (iout,'(a)') 'Error reading angle file.'
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))
projects / unres4.git / blobdiff