X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2Feconstr_local.F;fp=source%2Funres%2Fsrc_CSA_DiL%2Feconstr_local.F;h=0000000000000000000000000000000000000000;hp=e6e54f75ba005a51593b478894d6ebb326afb7f8;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30

diff --git a/source/unres/src_CSA_DiL/econstr_local.F b/source/unres/src_CSA_DiL/econstr_local.F
deleted file mode 100644
index e6e54f7..0000000
--- a/source/unres/src_CSA_DiL/econstr_local.F
+++ /dev/null
@@ -1,91 +0,0 @@
-      subroutine Econstr_back
-c     MD with umbrella_sampling using Wolyne's distance measure as a constraint
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.CONTROL'
-      include 'COMMON.VAR'
-      include 'COMMON.MD_'
-c#ifndef LANG0
-c      include 'COMMON.LANGEVIN'
-c#else
-c      include 'COMMON.LANGEVIN.lang0'
-c#endif
-      include 'COMMON.CHAIN'
-      include 'COMMON.DERIV'
-      include 'COMMON.GEO'
-      include 'COMMON.LOCAL'
-      include 'COMMON.INTERACT'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.NAMES'
-      include 'COMMON.TIME1'
-      Uconst_back=0.0d0
-      do i=1,nres
-        dutheta(i)=0.0d0
-        dugamma(i)=0.0d0
-        do j=1,3
-          duscdiff(j,i)=0.0d0
-          duscdiffx(j,i)=0.0d0
-        enddo
-      enddo
-      do i=1,nfrag_back
-        ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
-c
-c Deviations from theta angles
-c
-        utheta_i=0.0d0
-        do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset)
-          dtheta_i=theta(j)-thetaref(j)
-          utheta_i=utheta_i+0.5d0*dtheta_i*dtheta_i
-          dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
-        enddo
-        utheta(i)=utheta_i/(ii-1)
-c
-c Deviations from gamma angles
-c
-        ugamma_i=0.0d0
-        do j=ifrag_back(1,i,iset)+3,ifrag_back(2,i,iset)
-          dgamma_i=pinorm(phi(j)-phiref(j))
-c          write (iout,*) j,phi(j),phi(j)-phiref(j)
-          ugamma_i=ugamma_i+0.5d0*dgamma_i*dgamma_i
-          dugamma(j-3)=dugamma(j-3)+wfrag_back(2,i,iset)*dgamma_i/(ii-2)
-c          write (iout,*) i,j,dgamma_i,wfrag_back(2,i,iset),dugamma(j-3)
-        enddo
-        ugamma(i)=ugamma_i/(ii-2)
-c
-c Deviations from local SC geometry
-c
-        uscdiff(i)=0.0d0
-        do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1
-          dxx=xxtab(j)-xxref(j)
-          dyy=yytab(j)-yyref(j)
-          dzz=zztab(j)-zzref(j)
-          uscdiff(i)=uscdiff(i)+dxx*dxx+dyy*dyy+dzz*dzz
-          do k=1,3
-            duscdiff(k,j-1)=duscdiff(k,j-1)+wfrag_back(3,i,iset)*
-     &       (dXX_C1tab(k,j)*dxx+dYY_C1tab(k,j)*dyy+dZZ_C1tab(k,j)*dzz)/
-     &       (ii-1)
-            duscdiff(k,j)=duscdiff(k,j)+wfrag_back(3,i,iset)*
-     &       (dXX_Ctab(k,j)*dxx+dYY_Ctab(k,j)*dyy+dZZ_Ctab(k,j)*dzz)/
-     &       (ii-1)
-            duscdiffx(k,j)=duscdiffx(k,j)+wfrag_back(3,i,iset)*
-     &     (dXX_XYZtab(k,j)*dxx+dYY_XYZtab(k,j)*dyy+dZZ_XYZtab(k,j)*dzz)
-     &      /(ii-1)
-          enddo
-c          write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
-c     &      xxref(j),yyref(j),zzref(j)
-        enddo
-        uscdiff(i)=0.5d0*uscdiff(i)/(ii-1)
-c        write (iout,*) i," uscdiff",uscdiff(i)
-c
-c Put together deviations from local geometry
-c
-        Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+
-     &    wfrag_back(2,i,iset)*ugamma(i)+wfrag_back(3,i,iset)*uscdiff(i)
-c        write(iout,*) "i",i," utheta",utheta(i)," ugamma",ugamma(i),
-c     &   " uconst_back",uconst_back
-        utheta(i)=dsqrt(utheta(i))
-        ugamma(i)=dsqrt(ugamma(i))
-        uscdiff(i)=dsqrt(uscdiff(i))
-      enddo
-      return
-      end