X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2Frmsd.F;fp=source%2Funres%2Fsrc_CSA_DiL%2Frmsd.F;h=0000000000000000000000000000000000000000;hp=8e07b0cbd97d14916d6170e7dbc094223cacd5b2;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/source/unres/src_CSA_DiL/rmsd.F b/source/unres/src_CSA_DiL/rmsd.F deleted file mode 100644 index 8e07b0c..0000000 --- a/source/unres/src_CSA_DiL/rmsd.F +++ /dev/null @@ -1,184 +0,0 @@ - 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 - -c--------------------------------------------------------------------------- - subroutine calc_tmscore(tmscore_dp,lprn) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.INTERACT' - real x1(maxres),y1(maxres),z1(maxres) - integer n_1(maxres),L1 - real x2(maxres),y2(maxres),z2(maxres) - integer n_2(maxres),L2 - real TM,Rcomm - integer Lcomm - logical lprn - - L1=0 -c print *,"nz_start",nz_start," nz_end",nz_end - do i=nz_start,nz_end - L1=L1+1 - n_1(L1)=L1 - x1(L1)=c(1,i+nstart_seq-nstart_sup) - y1(L1)=c(2,i+nstart_seq-nstart_sup) - z1(L1)=c(3,i+nstart_seq-nstart_sup) - - n_2(L1)=L1 - x2(L1)=cref(1,i) - y2(L1)=cref(2,i) - z2(L1)=cref(3,i) - enddo - L2=L1 - - call TMscore(L1,x1,y1,z1,n_1,L2,x2,y2,z2,n_2,TM,Rcomm,Lcomm) - - tmscore_dp=TM - if (lprn) then - write (iout,'(a40,f8.2)') - & 'TM-score with the reference structure: ',TM - endif - return - end -