source/unres/src-HCD-5D/econstr_local.F

   1       subroutine Econstr_back
   2 c     MD with umbrella_sampling using Wolyne's distance measure as a constraint
   3       implicit none
   4       include 'DIMENSIONS'
   5       include 'COMMON.CONTROL'
   6       include 'COMMON.VAR'
   7       include 'COMMON.MD'
   8       include 'COMMON.QRESTR'
   9 #ifndef LANG0
  10       include 'COMMON.LANGEVIN'
  11 #else
  12 #ifdef FIVEDIAG
  13       include 'COMMON.LANGEVIN.lang0.5diag'
  14 #else
  15       include 'COMMON.LANGEVIN.lang0'
  16 #endif
  17 #endif
  18       include 'COMMON.CHAIN'
  19       include 'COMMON.DERIV'
  20       include 'COMMON.GEO'
  21       include 'COMMON.LOCAL'
  22       include 'COMMON.INTERACT'
  23       include 'COMMON.IOUNITS'
  24       include 'COMMON.NAMES'
  25       include 'COMMON.TIME1'
  26       integer i,j,ii,k
  27       double precision utheta_i,dtheta_i,ugamma_i,dgamma_i,dxx,dyy,dzz
  28       double precision pinorm
  29       Uconst_back=0.0d0
  30       do i=1,nres
  31         dutheta(i)=0.0d0
  32         dugamma(i)=0.0d0
  33         do j=1,3
  34           duscdiff(j,i)=0.0d0
  35           duscdiffx(j,i)=0.0d0
  36         enddo
  37       enddo
  38       do i=1,nfrag_back
  39         ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
  40 c
  41 c Deviations from theta angles
  42 c
  43         utheta_i=0.0d0
  44         do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset)
  45           dtheta_i=theta(j)-thetaref(j)
  46           utheta_i=utheta_i+0.5d0*dtheta_i*dtheta_i
  47           dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
  48         enddo
  49         utheta(i)=utheta_i/(ii-1)
  50 c
  51 c Deviations from gamma angles
  52 c
  53         ugamma_i=0.0d0
  54         do j=ifrag_back(1,i,iset)+3,ifrag_back(2,i,iset)
  55           dgamma_i=pinorm(phi(j)-phiref(j))
  56 c          write (iout,*) j,phi(j),phi(j)-phiref(j)
  57           ugamma_i=ugamma_i+0.5d0*dgamma_i*dgamma_i
  58           dugamma(j-3)=dugamma(j-3)+wfrag_back(2,i,iset)*dgamma_i/(ii-2)
  59 c          write (iout,*) i,j,dgamma_i,wfrag_back(2,i,iset),dugamma(j-3)
  60         enddo
  61         ugamma(i)=ugamma_i/(ii-2)
  62 c
  63 c Deviations from local SC geometry
  64 c
  65         uscdiff(i)=0.0d0
  66         do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1
  67           dxx=xxtab(j)-xxref(j)
  68           dyy=yytab(j)-yyref(j)
  69           dzz=zztab(j)-zzref(j)
  70           uscdiff(i)=uscdiff(i)+dxx*dxx+dyy*dyy+dzz*dzz
  71           do k=1,3
  72             duscdiff(k,j-1)=duscdiff(k,j-1)+wfrag_back(3,i,iset)*
  73      &       (dXX_C1tab(k,j)*dxx+dYY_C1tab(k,j)*dyy+dZZ_C1tab(k,j)*dzz)/
  74      &       (ii-1)
  75             duscdiff(k,j)=duscdiff(k,j)+wfrag_back(3,i,iset)*
  76      &       (dXX_Ctab(k,j)*dxx+dYY_Ctab(k,j)*dyy+dZZ_Ctab(k,j)*dzz)/
  77      &       (ii-1)
  78             duscdiffx(k,j)=duscdiffx(k,j)+wfrag_back(3,i,iset)*
  79      &     (dXX_XYZtab(k,j)*dxx+dYY_XYZtab(k,j)*dyy+dZZ_XYZtab(k,j)*dzz)
  80      &      /(ii-1)
  81           enddo
  82 c          write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
  83 c     &      xxref(j),yyref(j),zzref(j)
  84         enddo
  85         uscdiff(i)=0.5d0*uscdiff(i)/(ii-1)
  86 c        write (iout,*) i," uscdiff",uscdiff(i)
  87 c
  88 c Put together deviations from local geometry
  89 c
  90         Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+
  91      &    wfrag_back(2,i,iset)*ugamma(i)+wfrag_back(3,i,iset)*uscdiff(i)
  92 c        write(iout,*) "i",i," utheta",utheta(i)," ugamma",ugamma(i),
  93 c     &   " uconst_back",uconst_back
  94         utheta(i)=dsqrt(utheta(i))
  95         ugamma(i)=dsqrt(ugamma(i))
  96         uscdiff(i)=dsqrt(uscdiff(i))
  97       enddo
  98       return
  99       end