1 subroutine rms_nac_nnc(rms,frac,frac_nn,co,lprn)
2 implicit real*8 (a-h,o-z)
5 include 'COMMON.CONTACTS'
6 include 'COMMON.IOUNITS'
7 double precision przes(3),obr(3,3)
9 rms=rmscalc(c(1,1),cref(1,1),ipermmin)
10 call contact(.false.,ncont,icont,co)
11 frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
12 frac_nn=contact_fract_nn(ncont,ncont_ref,icont,icont_ref)
13 if (lprn) write (iout,'(a,f8.3/a,f8.3/a,f8.3/a,f8.3)')
14 & 'RMS deviation from the reference structure:',rms,
15 & ' % of native contacts:',frac*100,
16 & ' % of nonnative contacts:',frac_nn*100,
17 & ' contact order:',co
21 c---------------------------------------------------------------------------
22 subroutine rmsd_csa(drms)
23 implicit real*8 (a-h,o-z)
28 include 'COMMON.CHAIN'
29 include 'COMMON.IOUNITS'
30 include 'COMMON.INTERACT'
32 double precision przes(3),obrot(3,3)
33 double precision ccopy(3,maxres2+2),crefcopy(3,maxres2+2)
41 crefcopy(k,iatom)=crefjlee(k,i)
43 if (iz_sc.eq.1.and.iti.ne.10) then
46 ccopy(k,iatom)=c(k,nres+i)
47 crefcopy(k,iatom)=crefjlee(k,nres+i)
52 call fitsq(roznica,ccopy(1,1),crefcopy(1,1),iatom,
53 & przes,obrot,non_conv)
55 print *,'Problems in FITSQ!!! rmsd_csa'
56 write (iout,*) 'Problems in FITSQ!!! rmsd_csa'
57 print *,'Ccopy and CREFcopy'
58 write (iout,*) 'Ccopy and CREFcopy'
59 print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
60 & (crefcopy(j,k),j=1,3),k=1,iatom)
61 write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
62 & (crefcopy(j,k),j=1,3),k=1,iatom)
64 call mpi_abort(mpi_comm_world,ierror,ierrcode)
69 drms=dsqrt(dabs(roznica))