cleaning - unecessary files deleted

[unres.git] / source / unres / src_CSA / rmsd.F

diff --git a/source/unres/src_CSA/rmsd.F b/source/unres/src_CSA/rmsd.F
index 52e7b37..8e07b0c 100644 (file)
--- a/source/unres/src_CSA/rmsd.F
+++ b/source/unres/src_CSA/rmsd.F
@@ -138,3 +138,47 @@ c--------------------------------------------
        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
+