source/maxlik/src_MD_T_maxlik-NEWCORR-PMF-5/rmscalc.f.safe

   1       double precision function rmsnat(ib,jcon,iref,iprot)
   2       implicit none
   3       include 'DIMENSIONS'
   4       include 'DIMENSIONS.ZSCOPT'
   5       include 'COMMON.IOUNITS'
   6       include 'COMMON.COMPAR'
   7       include 'COMMON.CHAIN'
   8       include 'COMMON.INTERACT'
   9       include 'COMMON.VAR'
  10       double precision creff(3,maxres2),cc(3,maxres2)
  11       integer jcon,ib,iref,iprot
  12       double precision rmscalc
  13       rmsnat=rmscalc(c(1,1),cref(1,1,iref,ib,iprot),jcon,iref,iprot)
  14       return
  15       end
  16 c------------------------------------------------------------------------
  17       double precision function rmscalc(ccc,cccref,jcon,iref,iprot)
  18       implicit none
  19       include 'DIMENSIONS'
  20       include 'DIMENSIONS.ZSCOPT'
  21       include 'COMMON.IOUNITS'
  22       include 'COMMON.COMPAR'
  23       include 'COMMON.CHAIN'
  24       include 'COMMON.INTERACT'
  25       include 'COMMON.VAR'
  26       double precision cccref(3,maxres2),creff(3,maxres2),
  27      &  ccc(3,maxres2),cc(3,maxres2)
  28       double precision przes(3),obrot(3,3)
  29       logical non_conv
  30       integer ishif,i,ii,j,jcon,ib,iref,iprot
  31       double precision rms
  32       ii=0
  33       if (.not.sconly(iprot)) then
  34         do i=nstart_sup(iprot),nend_sup(iprot)
  35           if (itype(i).ne.ntyp1) then
  36             ii=ii+1
  37             do j=1,3
  38               cc(j,ii)=ccc(j,i)
  39               creff(j,ii)=cccref(j,i)
  40             enddo
  41           endif
  42         enddo
  43       endif
  44       do i=nstart_sup(iprot),nend_sup(iprot)
  45         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
  46           ii=ii+1
  47           do j=1,3
  48             cc(j,ii)=ccc(j,i+nres)
  49             creff(j,ii)=cccref(j,i+nres)
  50           enddo
  51         endif
  52       enddo
  53       write (iout,*) "rmscalc: iprot",iprot," nsup",nsup(iprot)," ii",ii
  54       call fitsq(rms,cc(1,1),creff(1,1),ii,przes,obrot,non_conv)
  55       if (non_conv) then
  56         write (iout,*) 'Error: FITSQ non-convergent, iprot',iprot,
  57      &   ' jcon',jcon,' iref',iref
  58         rmscalc=1.0d2
  59       else if (rms.lt.-1.0d-6) then
  60         print *,'Error: rms^2 = ',rms,jcon
  61         rmscalc = 1.0d2
  62       else if (rms.ge.1.0d-6 .and. rms.lt.0) then
  63         rmscalc=0.0d0
  64       else
  65         rmscalc = dsqrt(rms)
  66       endif
  67       return
  68       end