make cp src-HCD-5D

[unres.git] / source / unres / src-HCD-5D / econstrq.F

diff --git a/source/unres/src-HCD-5D/econstrq.F b/source/unres/src-HCD-5D/econstrq.F
index e8dadcc..152fbb6 100644 (file)
--- a/source/unres/src-HCD-5D/econstrq.F
+++ b/source/unres/src-HCD-5D/econstrq.F
@@ -5,11 +5,16 @@ c     MD with umbrella_sampling using Wolyne's distance measure as a constraint
       include 'COMMON.CONTROL'
       include 'COMMON.VAR'
       include 'COMMON.MD'
+      include 'COMMON.QRESTR'
 #ifndef LANG0
       include 'COMMON.LANGEVIN'
 #else
+#ifdef FIVEDIAG
+      include 'COMMON.LANGEVIN.lang0.5diag'
+#else
       include 'COMMON.LANGEVIN.lang0'
 #endif
+#endif
       include 'COMMON.CHAIN'
       include 'COMMON.DERIV'
       include 'COMMON.GEO'
@@ -62,9 +67,6 @@ c         write(iout,*) "dxqwol "
 c         do ii=1,nres
 c           write(iout,'(i5,3e15.5)') ii,(dxqwol(j,ii),j=1,3)
 c         enddo
-c Calculating numerical gradients of dU/dQi and dQi/dxi
-c        call qwol_num(ifrag(1,i,iset),ifrag(2,i,iset),.true.
-c     &  ,idummy,idummy)
 c  The gradients of Uconst in Cs
          do ii=0,nres
             do j=1,3
@@ -99,9 +101,6 @@ c         write(iout,*) "dxqwol "
 c         do ii=1,nres
 c          write(iout,'(i5,3e15.5)') ii,(dxqwol(j,ii),j=1,3)
 c        enddo
-c Calculating numerical gradients
-c        call qwol_num(kstart,kend,.false.
-c     &  ,lstart,lend)
 c The gradients of Uconst in Cs
          do ii=0,nres
             do j=1,3
@@ -133,7 +132,5 @@ c      write(iout,*) "dU/ddX side chain "
 c      do ii=1,nres
 c            write(iout,'(i5,3e15.5)') ii,(duxconst(j,ii),j=1,3)
 c      enddo
-c Calculating numerical gradients of dUconst/ddc and dUconst/ddx
-c      call dEconstrQ_num      
       return
       end