C Set up the time limit (caution! The time must be input in minutes!)
read_cart=index(controlcard,'READ_CART').gt.0
call readi(controlcard,'CONSTR_DIST',constr_dist,0)
+ write (iout,*) "constr_dist",constr_dist
+ call readi(controlcard,'NSAXS',nsaxs,0)
+ call readi(controlcard,'SAXS_MODE',saxs_mode,0)
+ call reada(controlcard,'SCAL_RAD',scal_rad,1.0d0)
+ call reada(controlcard,'SAXS_CUTOFF',saxs_cutoff,1.0d0)
+ write (iout,*) "Number of SAXS restraints",NSAXS," SAXS_MODE",
+ & SAXS_MODE," SCAL_RAD",scal_rad,"SAXS_CUTOFF",saxs_cutoff
call readi(controlcard,'CONSTR_HOMOL',constr_homology,0)
call readi(controlcard,'SYM',symetr,1)
call reada(controlcard,'TIMLIM',timlim,960.0D0) ! default 16 hours
if ((lipbufthick*2.0d0).gt.lipthick)
&write(iout,*) "WARNING WRONG SIZE OF LIP AQ BUF"
endif
- write(iout,*) "bordliptop=",bordliptop
- write(iout,*) "bordlipbot=",bordlipbot
- write(iout,*) "bufliptop=",bufliptop
- write(iout,*) "buflipbot=",buflipbot
+c write(iout,*) "bordliptop=",bordliptop
+c write(iout,*) "bordlipbot=",bordlipbot
+c write(iout,*) "bufliptop=",bufliptop
+c write(iout,*) "buflipbot=",buflipbot
if (me.eq.king .or. .not.out1file )
call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
call reada(weightcard,'TEMP0',temp0,300.0d0)
call reada(weightcard,'WLT',wliptran,0.0D0)
+ call reada(weightcard,'WSAXS',wsaxs,1.0D0)
if (index(weightcard,'SOFT').gt.0) ipot=6
C 12/1/95 Added weight for the multi-body term WCORR
call reada(weightcard,'WCORRH',wcorr,1.0D0)
weights(17)=wbond
weights(18)=scal14
weights(21)=wsccor
+ weights(25)=wsaxs
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,
call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
nsi=nsi+1
enddo
+c AL 7/10/16
+c Calculalte only the coordinates of the current sidechain; no need to rebuild
+c whole chain
+ call locate_side_chain(i)
if(fail) write(iout,*)'Adding sidechain failed for res ',
& i,' after ',nsi,' trials'
endif
enddo
C 10/03/12 Adam: Recalculate coordinates with new side chain positions
- call chainbuild
+c call chainbuild
endif
endif
if (indpdb.eq.0) then
phibound(2,i)=pi
enddo
read (inp,*) ndih_constr
+ write (iout,*) "ndish_constr",ndih_constr
if (ndih_constr.gt.0) then
read (inp,*) ftors
read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
call MPI_Finalize(MPI_COMM_WORLD,IERROR)
stop 'Error reading reference structure'
#endif
- 39 call chainbuild
+ 39 call chainbuild_extconf
call setup_var
czscore call geom_to_var(nvar,coord_exp_zs(1,1))
nstart_sup=nnt
c write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
call flush(iout)
if (constr_dist.gt.0) call read_dist_constr
- write (iout,*) "After read_dist_constr nhpb",nhpb
+c write (iout,*) "After read_dist_constr nhpb",nhpb
if ((AFMlog.gt.0).or.(selfguide.gt.0)) call read_afminp
if(me.eq.king.or..not.out1file)
& write (iout,*) 'Contact order:',co
enddo
endif
endif
+ write (iout,*) "calling read_saxs_consrtr",nsaxs
+ if (nsaxs.gt.0) call read_saxs_constr
if (constr_homology.gt.0) then
enddo
return
else
+ write (iout,*) "Calling read_ang"
call read_angles(inp,*36)
+ write (iout,*) "Calling chainbuild"
+ call chainbuild_extconf
endif
goto 37
36 write (iout,'(a)') 'Error reading angle file.'
omeg(i)=-120d0*deg2rad
if (itype(i).le.0) omeg(i)=-omeg(i)
enddo
+c from old chainbuild
+C
+C Define the origin and orientation of the coordinate system and locate the
+C first three CA's and SC(2).
+C
+ call orig_frame
+*
+* Build the alpha-carbon chain.
+*
+ do i=4,nres
+ call locate_next_res(i)
+ enddo
+C
+C First and last SC must coincide with the corresponding CA.
+C
+ do j=1,3
+ dc(j,nres+1)=0.0D0
+ dc_norm(j,nres+1)=0.0D0
+ dc(j,nres+nres)=0.0D0
+ dc_norm(j,nres+nres)=0.0D0
+ c(j,nres+1)=c(j,1)
+ c(j,nres+nres)=c(j,nres)
+ enddo
+C
+C Define the origin and orientation of the coordinate system and locate the
+C first three CA's and SC(2).
+C
+ call orig_frame
+*
+* Build the alpha-carbon chain.
+*
+ do i=4,nres
+ call locate_next_res(i)
+ enddo
+C
+C First and last SC must coincide with the corresponding CA.
+C
+ do j=1,3
+ dc(j,nres+1)=0.0D0
+ dc_norm(j,nres+1)=0.0D0
+ dc(j,nres+nres)=0.0D0
+ dc_norm(j,nres+nres)=0.0D0
+ c(j,nres+1)=c(j,1)
+ c(j,nres+nres)=c(j,nres)
+ enddo
+
+c
else
if(me.eq.king.or..not.out1file)
& write (iout,'(a)') 'Random-generated initial geometry.'
include 'DIMENSIONS'
include 'COMMON.MINIM'
include 'COMMON.IOUNITS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SETUP'
character*80 ucase
character*320 minimcard
call card_concat(minimcard)
print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1)
print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1)
print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1)
+#ifdef MPI
+ if (.not. out1file .or. me.eq.king) then
+#endif
write (iout,'(/80(1h*)/20x,a/80(1h*))')
& 'Options in energy minimization:'
write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)')
& 'MaxMin:',MaxMin,' MaxFun:',MaxFun,
& 'MinMin:',MinMin,' MinFun:',MinFun,
& ' TolF:',TolF,' RTolF:',RTolF
+#ifdef MPI
+ endif
+#endif
return
end
c----------------------------------------------------------------------------
open (ielep,file=elename,status='old')
call getenv_loc('SIDEPAR',sidename)
open (isidep,file=sidename,status='old')
+ call getenv_loc('LIPTRANPAR',liptranname)
+ open (iliptranpar,file=liptranname,status='old')
#else
open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
& readonly)
call getenv_loc('SIDEPAR',sidename)
open (isidep,file=sidename,status='old',readonly)
call getenv_loc('LIPTRANPAR',liptranname)
- open (iliptranpar,file=liptranname,status='old',action='read')
+ open (iliptranpar,file=liptranname,status='old',readonly)
#ifndef CRYST_SC
call getenv_loc('ROTPARPDB',rotname_pdb)
open (irotam_pdb,file=rotname_pdb,status='old',action='read')
end
c-------------------------------------------------------------------------------
+ subroutine read_saxs_constr
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.SBRIDGE'
+ double precision cm(3)
+c read(inp,*) nsaxs
+ write (iout,*) "Calling read_saxs nsaxs",nsaxs
+ call flush(iout)
+ if (saxs_mode.eq.0) then
+c SAXS distance distribution
+ do i=1,nsaxs
+ read(inp,*) distsaxs(i),Psaxs(i)
+ enddo
+ Cnorm = 0.0d0
+ do i=1,nsaxs
+ Cnorm = Cnorm + Psaxs(i)
+ enddo
+ write (iout,*) "Cnorm",Cnorm
+ do i=1,nsaxs
+ Psaxs(i)=Psaxs(i)/Cnorm
+ enddo
+ write (iout,*) "Normalized distance distribution from SAXS"
+ do i=1,nsaxs
+ write (iout,'(f8.2,e15.5)') distsaxs(i),Psaxs(i)
+ enddo
+ else
+c SAXS "spheres".
+ do i=1,nsaxs
+ read (inp,'(30x,3f8.3)') (Csaxs(j,i),j=1,3)
+ enddo
+ do j=1,3
+ cm(j)=0.0d0
+ enddo
+ do i=1,nsaxs
+ do j=1,3
+ cm(j)=cm(j)+Csaxs(j,i)
+ enddo
+ enddo
+ do j=1,3
+ cm(j)=cm(j)/nsaxs
+ enddo
+ do i=1,nsaxs
+ do j=1,3
+ Csaxs(j,i)=Csaxs(j,i)-cm(j)
+ enddo
+ enddo
+ write (iout,*) "SAXS sphere coordinates"
+ do i=1,nsaxs
+ write (iout,'(i5,3f10.5)') i,(Csaxs(j,i),j=1,3)
+ enddo
+ endif
+ return
+ end
+c-------------------------------------------------------------------------------
subroutine read_dist_constr
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'COMMON.MD'
include 'COMMON.GEO'
include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
c
c For new homol impl
c
logical lprn /.true./
integer ilen
external ilen
+ logical liiflag
c
c FP - Nov. 2014 Temporary specifications for new vars
c
- double precision rescore_tmp,x12,y12,z12,rescore2_tmp
+ double precision rescore_tmp,x12,y12,z12,rescore2_tmp,
+ & rescore3_tmp
double precision, dimension (max_template,maxres) :: rescore
double precision, dimension (max_template,maxres) :: rescore2
+ double precision, dimension (max_template,maxres) :: rescore3
character*24 pdbfile,tpl_k_rescore
c -----------------------------------------------------------------
c Reading multiple PDB ref structures and calculation of retraints
call reada(controlcard,"HOMOL_THETA",waga_theta,1.0d0) ! new
call reada(controlcard,"HOMOL_SCD",waga_d,1.0d0) ! new
call reada(controlcard,'DIST_CUT',dist_cut,5.0d0) ! for diff ways of calc sigma
-
+ call reada(controlcard,'DIST2_CUT',dist2_cut,9999.0d0)
call readi(controlcard,"HOMOL_NSET",homol_nset,1)
read2sigma=(index(controlcard,'READ2SIGMA').gt.0)
+ start_from_model=(index(controlcard,'START_FROM_MODELS').gt.0)
+ if(.not.read2sigma.and.start_from_model) then
+ if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0)
+ & write(iout,*) 'START_FROM_MODELS works only with READ2SIGMA'
+ start_from_model=.false.
+ endif
+ if(start_from_model .and. (me.eq.king .or. .not. out1file))
+ & write(iout,*) 'START_FROM_MODELS is ON'
+ if(start_from_model .and. rest) then
+ if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+ write(iout,*) 'START_FROM_MODELS is OFF'
+ write(iout,*) 'remove restart keyword from input'
+ endif
+ endif
if (homol_nset.gt.1)then
call card_concat(controlcard)
read(controlcard,*) (waga_homology(i),i=1,homol_nset)
lim_odl=0
lim_dih=0
c
-c New
-c
- lim_theta=0
- lim_xx=0
-c
- write(iout,*) 'nnt=',nnt,'nct=',nct
+c write(iout,*) 'nnt=',nnt,'nct=',nct
c
do i = nnt,nct
do k=1,constr_homology
do k=1,constr_homology
read(inp,'(a)') pdbfile
-c Next stament causes error upon compilation (?)
-c if(me.eq.king.or. .not. out1file)
-c write (iout,'(2a)') 'PDB data will be read from file ',
-c & pdbfile(:ilen(pdbfile))
- write (iout,'(a,5x,a)') 'HOMOL: Opening PDB file',
+ if(me.eq.king .or. .not. out1file)
+ & write (iout,'(a,5x,a)') 'HOMOL: Opening PDB file',
& pdbfile(:ilen(pdbfile))
open(ipdbin,file=pdbfile,status='old',err=33)
goto 34
c write(iout,*) "tpl_k_rescore - ",tpl_k_rescore
open (ientin,file=tpl_k_rescore,status='old')
if (nnt.gt.1) rescore(k,1)=0.0d0
- do irec=nnt,maxdim ! loop for reading res sim
+ do irec=nnt,nct ! loop for reading res sim
if (read2sigma) then
read (ientin,*,end=1401) i_tmp,rescore2_tmp,rescore_tmp,
- & idomain_tmp
+ & rescore3_tmp,idomain_tmp
i_tmp=i_tmp+nnt-1
idomain(k,i_tmp)=idomain_tmp
- rescore(k,i_tmp)=0.5d0*(rescore_tmp+0.5d0)
- rescore2(k,i_tmp)=0.5d0*(rescore2_tmp+0.5d0)
+ rescore(k,i_tmp)=rescore_tmp
+ rescore2(k,i_tmp)=rescore2_tmp
+ rescore3(k,i_tmp)=rescore3_tmp
+ if (.not. out1file .or. me.eq.king)
+ & write(iout,'(a7,i5,3f10.5,i5)') "rescore",
+ & i_tmp,rescore2_tmp,rescore_tmp,
+ & rescore3_tmp,idomain_tmp
else
idomain(k,irec)=1
read (ientin,*,end=1401) rescore_tmp
do i = nnt,nct-2
do j=i+2,nct
- if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0) then
-
+ x12=c(1,i)-c(1,j)
+ y12=c(2,i)-c(2,j)
+ z12=c(3,i)-c(3,j)
+ distal=dsqrt(x12*x12+y12*y12+z12*z12)
+c write (iout,*) k,i,j,distal,dist2_cut
+
+ if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0
+ & .and. distal.le.dist2_cut ) then
+
ii=ii+1
ii_in_use(ii)=1
l_homo(k,ii)=.true.
c & constr_homology
ires_homo(ii)=i
jres_homo(ii)=j
-c
-c Attempt to replace dist(i,j) by its definition in ...
-c
- x12=c(1,i)-c(1,j)
- y12=c(2,i)-c(2,j)
- z12=c(3,i)-c(3,j)
- distal=dsqrt(x12*x12+y12*y12+z12*z12)
odl(k,ii)=distal
if (read2sigma) then
sigma_odl(k,ii)=0
& sigma_odl(k,ii)*dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
else
if (odl(k,ii).le.dist_cut) then
- sigma_odl(k,ii)=rescore(k,i)+rescore(k,j) ! other exprs possible
-c sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j)
+ sigma_odl(k,ii)=rescore(k,i)+rescore(k,j)
else
#ifdef OLDSIGMA
- sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error
+ sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*
& dexp(0.5d0*(odl(k,ii)/dist_cut)**2)
#else
- sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error
+ sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*
& dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
#endif
endif
endif
-c Following expr replaced by a positive exp argument
-c sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*
-c & dexp(-0.5d0*(odl(k,ii)/dist_cut)**2)
-
-c sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j)*
-c & dexp(-0.5d0*(odl(k,ii)/dist_cut)**2)
-c
- sigma_odl(k,ii)=1.0d0/(sigma_odl(k,ii)*sigma_odl(k,ii)) ! rescore ~ error
-c sigma_odl(k,ii)=sigma_odl(k,ii)*sigma_odl(k,ii)
-c
-c sigma_odl(k,ii)=sigma_odl_temp(i,j,k)* ! new var read from file (?)
-c & sigma_odl_temp(i,j,k) ! not inverse because of use of res. similarity
+ sigma_odl(k,ii)=1.0d0/(sigma_odl(k,ii)*sigma_odl(k,ii))
else
ii=ii+1
l_homo(k,ii)=.false.
c & "rescore(",k,i-2,") =",rescore(k,i-2),
c & "rescore(",k,i-3,") =",rescore(k,i-3)
- sigma_dih(k,i)=rescore(k,i)+rescore(k,i-1)+
- & rescore(k,i-2)+rescore(k,i-3)
- if (read2sigma) sigma_dih(k,i)=sigma_dih(k,i)/4.0
+ sigma_dih(k,i)=(rescore(k,i)+rescore(k,i-1)+
+ & rescore(k,i-2)+rescore(k,i-3))/4.0
+c if (read2sigma) sigma_dih(k,i)=sigma_dih(k,i)/4.0
c write (iout,*) "Raw sigmas for dihedral angle restraints"
c write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i)
c sigma_dih(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
c rescore(k,i-2)*rescore(k,i-3) ! right expression ?
c Instead of res sim other local measure of b/b str reliability possible
- sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
+ if (sigma_dih(k,i).ne.0)
+ & sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
c sigma_dih(k,i)=sigma_dih(k,i)*sigma_dih(k,i)
enddo
lim_dih=nct-nnt-2
c & "rescore(",k,i-1,") =",rescore(k,i-1),
c & "rescore(",k,i-2,") =",rescore(k,i-2)
c read (ientin,*) sigma_theta(k,i) ! 1st variant
- sigma_theta(k,i)=rescore(k,i)+rescore(k,i-1)+
- & rescore(k,i-2)
- if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0
- sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
+ sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+
+ & rescore(k,i-2))/3.0
+c if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0
+ if (sigma_theta(k,i).ne.0)
+ & sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
c sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
c rescore(k,i-2) ! right expression ?
c sigma_theta(k,i)=sigma_theta(k,i)*sigma_theta(k,i)
enddo
endif
- lim_theta=nct-nnt-1
if (waga_d.gt.0.0d0) then
c open (ientin,file=tpl_k_sigma_d,status='old')
c write (iout,*) "yytpl(",k,i,") =",yytpl(k,i)
c write (iout,*) "zztpl(",k,i,") =",zztpl(k,i)
c write(iout,*) "rescore(",k,i,") =",rescore(k,i)
- sigma_d(k,i)=rescore(k,i) ! right expression ?
- sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))
+ sigma_d(k,i)=rescore3(k,i) ! right expression ?
+ if (sigma_d(k,i).ne.0)
+ & sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))
c sigma_d(k,i)=hmscore(k)*rescore(k,i) ! right expression ?
c sigma_d(k,i)=sigma_d(k,i)*sigma_d(k,i)
c read (ientin,*) sigma_d(k,i) ! 1st variant
- if (i-nnt+1.gt.lim_xx) lim_xx=i-nnt+1 ! right?
enddo
- lim_xx=nct-nnt+1
endif
enddo
c
c
if (waga_dist.ne.0.0d0) then
ii=0
+ liiflag=.true.
do i=nnt,nct-2
do j=i+2,nct
ii=ii+1
- if (ii_in_use(ii).eq.0) then
- do ki=ii,lim_odl-1
- ires_homo(ki)=ires_homo(ki+1)
- jres_homo(ki)=jres_homo(ki+1)
- ii_in_use(ki)=ii_in_use(ki+1)
+ if (ii_in_use(ii).eq.0.and.liiflag) then
+ liiflag=.false.
+ iistart=ii
+ endif
+ if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+ & .not.liiflag.and.ii.eq.lim_odl) then
+ if (ii.eq.lim_odl) then
+ iishift=ii-iistart+1
+ else
+ iishift=ii-iistart
+ endif
+ liiflag=.true.
+ do ki=iistart,lim_odl-iishift
+ ires_homo(ki)=ires_homo(ki+iishift)
+ jres_homo(ki)=jres_homo(ki+iishift)
+ ii_in_use(ki)=ii_in_use(ki+iishift)
do k=1,constr_homology
- odl(k,ki)=odl(k,ki+1)
- sigma_odl(k,ki)=sigma_odl(k,ki+1)
- l_homo(k,ki)=l_homo(k,ki+1)
+ odl(k,ki)=odl(k,ki+iishift)
+ sigma_odl(k,ki)=sigma_odl(k,ki+iishift)
+ l_homo(k,ki)=l_homo(k,ki+iishift)
enddo
enddo
- ii=ii-1
- lim_odl=lim_odl-1
+ ii=ii-iishift
+ lim_odl=lim_odl-iishift
endif
enddo
enddo
endif
if (constr_homology.gt.0) call homology_partition
if (constr_homology.gt.0) call init_int_table
-cd write (iout,*) "homology_partition: lim_theta= ",lim_theta,
-cd & "lim_xx=",lim_xx
c write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
c write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
c
if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
write (iout,*) "Distance restraints from templates"
do ii=1,lim_odl
- write(iout,'(3i5,10(2f8.2,1x,l1,4x))')
+ write(iout,'(3i5,100(2f8.2,1x,l1,4x))')
& ii,ires_homo(ii),jres_homo(ii),
& (odl(ki,ii),1.0d0/dsqrt(sigma_odl(ki,ii)),l_homo(ki,ii),
& ki=1,constr_homology)
enddo
write (iout,*) "Dihedral angle restraints from templates"
- do i=nnt+3,lim_dih
- write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*dih(ki,i),
+ do i=nnt+3,nct
+ write (iout,'(i5,a4,100(2f8.2,4x))') i,restyp(itype(i)),
+ & (rad2deg*dih(ki,i),
& rad2deg/dsqrt(sigma_dih(ki,i)),ki=1,constr_homology)
enddo
write (iout,*) "Virtual-bond angle restraints from templates"
- do i=nnt+2,lim_theta
- write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*thetatpl(ki,i),
+ do i=nnt+2,nct
+ write (iout,'(i5,a4,100(2f8.2,4x))') i,restyp(itype(i)),
+ & (rad2deg*thetatpl(ki,i),
& rad2deg/dsqrt(sigma_theta(ki,i)),ki=1,constr_homology)
enddo
write (iout,*) "SC restraints from templates"
- do i=nnt,lim_xx
- write(iout,'(i5,10(4f8.2,4x))') i,
+ do i=nnt,nct
+ write(iout,'(i5,100(4f8.2,4x))') i,
& (xxtpl(ki,i),yytpl(ki,i),zztpl(ki,i),
& 1.0d0/dsqrt(sigma_d(ki,i)),ki=1,constr_homology)
enddo
projects / unres.git / blobdiff