+++ /dev/null
- subroutine rms_nac_nnc(rms,frac,frac_nn,co,lprn)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.CHAIN'
- include 'COMMON.CONTACTS'
- include 'COMMON.IOUNITS'
- double precision przes(3),obr(3,3)
- logical non_conv,lprn
-c call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),nsup,przes,
-c & obr,non_conv)
-c rms=dsqrt(rms)
- call rmsd(rms)
- call contact(.false.,ncont,icont,co)
- frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
- frac_nn=contact_fract_nn(ncont,ncont_ref,icont,icont_ref)
- if (lprn) write (iout,'(a,f8.3/a,f8.3/a,f8.3/a,f8.3)')
- & 'RMS deviation from the reference structure:',rms,
- & ' % of native contacts:',frac*100,
- & ' % of nonnative contacts:',frac_nn*100,
- & ' contact order:',co
-
- return
- end
-c---------------------------------------------------------------------------
- subroutine rmsd(drms)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-#ifdef MPI
- include 'mpif.h'
-#endif
- include 'COMMON.CHAIN'
- include 'COMMON.IOUNITS'
- include 'COMMON.INTERACT'
- logical non_conv
- double precision przes(3),obrot(3,3)
- double precision ccopy(3,maxres2+2),crefcopy(3,maxres2+2)
-
- iatom=0
-c print *,"nz_start",nz_start," nz_end",nz_end
- do i=nz_start,nz_end
- iatom=iatom+1
- iti=itype(i)
- do k=1,3
- ccopy(k,iatom)=c(k,i+nstart_seq-nstart_sup)
- crefcopy(k,iatom)=cref(k,i)
- enddo
- if (iz_sc.eq.1.and.iti.ne.10) then
- iatom=iatom+1
- do k=1,3
- ccopy(k,iatom)=c(k,nres+i+nstart_seq-nstart_sup)
- crefcopy(k,iatom)=cref(k,nres+i)
- enddo
- endif
- enddo
-
-c ----- diagnostics
-c write (iout,*) 'Ccopy and CREFcopy'
-c print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
-c & (crefcopy(j,k),j=1,3),k=1,iatom)
-c write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
-c & (crefcopy(j,k),j=1,3),k=1,iatom)
-c ----- end diagnostics
-
- call fitsq(roznica,ccopy(1,1),crefcopy(1,1),iatom,
- & przes,obrot,non_conv)
- if (non_conv) then
- print *,'Problems in FITSQ!!! rmsd'
- write (iout,*) 'Problems in FITSQ!!! rmsd'
- print *,'Ccopy and CREFcopy'
- write (iout,*) 'Ccopy and CREFcopy'
- print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
- & (crefcopy(j,k),j=1,3),k=1,iatom)
- write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
- & (crefcopy(j,k),j=1,3),k=1,iatom)
-#ifdef MPI
-c call mpi_abort(mpi_comm_world,ierror,ierrcode)
- roznica=100.0
-#else
- stop
-#endif
- endif
- drms=dsqrt(dabs(roznica))
-c ---- diagnostics
-c write (iout,*) "rms",drms
-c ---- end diagnostics
- return
- end
-
-c--------------------------------------------
- subroutine rmsd_csa(drms)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-#ifdef MPI
- include 'mpif.h'
-#endif
- include 'COMMON.CHAIN'
- include 'COMMON.IOUNITS'
- include 'COMMON.INTERACT'
- logical non_conv
- double precision przes(3),obrot(3,3)
- double precision ccopy(3,maxres2+2),crefcopy(3,maxres2+2)
-
- iatom=0
- do i=nz_start,nz_end
- iatom=iatom+1
- iti=itype(i)
- do k=1,3
- ccopy(k,iatom)=c(k,i)
- crefcopy(k,iatom)=crefjlee(k,i)
- enddo
- if (iz_sc.eq.1.and.iti.ne.10) then
- iatom=iatom+1
- do k=1,3
- ccopy(k,iatom)=c(k,nres+i)
- crefcopy(k,iatom)=crefjlee(k,nres+i)
- enddo
- endif
- enddo
-
- call fitsq(roznica,ccopy(1,1),crefcopy(1,1),iatom,
- & przes,obrot,non_conv)
- if (non_conv) then
- print *,'Problems in FITSQ!!! rmsd_csa'
- write (iout,*) 'Problems in FITSQ!!! rmsd_csa'
- print *,'Ccopy and CREFcopy'
- write (iout,*) 'Ccopy and CREFcopy'
- print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
- & (crefcopy(j,k),j=1,3),k=1,iatom)
- write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
- & (crefcopy(j,k),j=1,3),k=1,iatom)
-#ifdef MPI
- call mpi_abort(mpi_comm_world,ierror,ierrcode)
-#else
- stop
-#endif
- endif
- drms=dsqrt(dabs(roznica))
- return
- end
-
projects / unres.git / blobdiff