Merge branch 'lipid' of mmka.chem.univ.gda.pl:unres into lipid

[unres.git] / source / unres / src_Eshel / econstr_local.F

diff --git a/source/unres/src_Eshel/econstr_local.F b/source/unres/src_Eshel/econstr_local.F
new file mode 100644 (file)
index 0000000..f11acfb
--- /dev/null
+++ b/source/unres/src_Eshel/econstr_local.F
@@ -0,0 +1,91 @@
+      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'
+#ifndef LANG0
+      include 'COMMON.LANGEVIN'
+#else
+      include 'COMMON.LANGEVIN.lang0'
+#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