source/unres/src_CSA/econstr_local.F

   1       subroutine Econstr_back
   2 c     MD with umbrella_sampling using Wolyne's distance measure as a constraint
   3       implicit real*8 (a-h,o-z)
   4       include 'DIMENSIONS'
   5       include 'COMMON.CONTROL'
   6       include 'COMMON.VAR'
   7       include 'COMMON.MD_'
   8 c#ifndef LANG0
   9 c      include 'COMMON.LANGEVIN'
  10 c#else
  11 c      include 'COMMON.LANGEVIN.lang0'
  12 c#endif
  13       include 'COMMON.CHAIN'
  14       include 'COMMON.DERIV'
  15       include 'COMMON.GEO'
  16       include 'COMMON.LOCAL'
  17       include 'COMMON.INTERACT'
  18       include 'COMMON.IOUNITS'
  19       include 'COMMON.NAMES'
  20       include 'COMMON.TIME1'
  21       Uconst_back=0.0d0
  22       do i=1,nres
  23         dutheta(i)=0.0d0
  24         dugamma(i)=0.0d0
  25         do j=1,3
  26           duscdiff(j,i)=0.0d0
  27           duscdiffx(j,i)=0.0d0
  28         enddo
  29       enddo
  30       do i=1,nfrag_back
  31         ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
  32 c
  33 c Deviations from theta angles
  34 c
  35         utheta_i=0.0d0
  36         do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset)
  37           dtheta_i=theta(j)-thetaref(j)
  38           utheta_i=utheta_i+0.5d0*dtheta_i*dtheta_i
  39           dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
  40         enddo
  41         utheta(i)=utheta_i/(ii-1)
  42 c
  43 c Deviations from gamma angles
  44 c
  45         ugamma_i=0.0d0
  46         do j=ifrag_back(1,i,iset)+3,ifrag_back(2,i,iset)
  47           dgamma_i=pinorm(phi(j)-phiref(j))
  48 c          write (iout,*) j,phi(j),phi(j)-phiref(j)
  49           ugamma_i=ugamma_i+0.5d0*dgamma_i*dgamma_i
  50           dugamma(j-3)=dugamma(j-3)+wfrag_back(2,i,iset)*dgamma_i/(ii-2)
  51 c          write (iout,*) i,j,dgamma_i,wfrag_back(2,i,iset),dugamma(j-3)
  52         enddo
  53         ugamma(i)=ugamma_i/(ii-2)
  54 c
  55 c Deviations from local SC geometry
  56 c
  57         uscdiff(i)=0.0d0
  58         do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1
  59           dxx=xxtab(j)-xxref(j)
  60           dyy=yytab(j)-yyref(j)
  61           dzz=zztab(j)-zzref(j)
  62           uscdiff(i)=uscdiff(i)+dxx*dxx+dyy*dyy+dzz*dzz
  63           do k=1,3
  64             duscdiff(k,j-1)=duscdiff(k,j-1)+wfrag_back(3,i,iset)*
  65      &       (dXX_C1tab(k,j)*dxx+dYY_C1tab(k,j)*dyy+dZZ_C1tab(k,j)*dzz)/
  66      &       (ii-1)
  67             duscdiff(k,j)=duscdiff(k,j)+wfrag_back(3,i,iset)*
  68      &       (dXX_Ctab(k,j)*dxx+dYY_Ctab(k,j)*dyy+dZZ_Ctab(k,j)*dzz)/
  69      &       (ii-1)
  70             duscdiffx(k,j)=duscdiffx(k,j)+wfrag_back(3,i,iset)*
  71      &     (dXX_XYZtab(k,j)*dxx+dYY_XYZtab(k,j)*dyy+dZZ_XYZtab(k,j)*dzz)
  72      &      /(ii-1)
  73           enddo
  74 c          write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
  75 c     &      xxref(j),yyref(j),zzref(j)
  76         enddo
  77         uscdiff(i)=0.5d0*uscdiff(i)/(ii-1)
  78 c        write (iout,*) i," uscdiff",uscdiff(i)
  79 c
  80 c Put together deviations from local geometry
  81 c
  82         Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+
  83      &    wfrag_back(2,i,iset)*ugamma(i)+wfrag_back(3,i,iset)*uscdiff(i)
  84 c        write(iout,*) "i",i," utheta",utheta(i)," ugamma",ugamma(i),
  85 c     &   " uconst_back",uconst_back
  86         utheta(i)=dsqrt(utheta(i))
  87         ugamma(i)=dsqrt(ugamma(i))
  88         uscdiff(i)=dsqrt(uscdiff(i))
  89       enddo
  90       return
  91       end