X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fcheckder_p.F;h=4d0379efb92734d04a212d701722e6af1cd9d9be;hb=ba3b4257f01c3857bbae7927ed7815ab7f5419d6;hp=719770e2c94bb99afd71d4608d8be6b2eab18d2a;hpb=0da141621f008888c86b52ff8e29f9873cff6dd3;p=unres.git

diff --git a/source/unres/src_MD/checkder_p.F b/source/unres/src_MD/checkder_p.F
index 719770e..4d0379e 100644
--- a/source/unres/src_MD/checkder_p.F
+++ b/source/unres/src_MD/checkder_p.F
@@ -8,6 +8,7 @@ C Check the gradient of Cartesian coordinates in internal coordinates.
       include 'COMMON.GEO'
       include 'COMMON.LOCAL'
       include 'COMMON.DERIV'
+      include 'COMMON.SCCOR'
       dimension temp(6,maxres),xx(3),gg(3)
       indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1
 *
@@ -180,6 +181,7 @@ C Check the gradient of the energy in Cartesian coordinates.
       include 'COMMON.IOUNITS'
       include 'COMMON.VAR'
       include 'COMMON.CONTACTS'
+      include 'COMMON.SCCOR'
       common /srutu/ icall
       dimension ggg(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),g(maxvar)
       dimension grad_s(6,maxres)
@@ -261,6 +263,7 @@ C Check the gradient of the energy in Cartesian coordinates.
       include 'COMMON.MD'
       include 'COMMON.LOCAL'
       include 'COMMON.SPLITELE'
+      include 'COMMON.SCCOR'
       common /srutu/ icall
       dimension ggg(6),ggg1(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),
      &  g(maxvar)
@@ -288,10 +291,16 @@ c      call checkintcartgrad
       call geom_to_var(nvar,x)
       if (.not.split_ene) then
         call etotal(energia(0))
+c        do i=1,nres
+c        write (iout,*) "atu?", gloc_sc(1,i,icg),gloc(i,icg)
+c        enddo
         etot=energia(0)
         call enerprint(energia(0))
         call flush(iout)
         write (iout,*) "enter cartgrad"
+c        do i=1,nres
+c        write (iout,*) gloc_sc(1,i,icg)
+c        enddo 
         call flush(iout)
         call cartgrad
         write (iout,*) "exit cartgrad"
@@ -338,6 +347,9 @@ c      call checkintcartgrad
         call zerograd
         call etotal_short(energia(0))
         call enerprint(energia(0))
+c        do i=1,nres
+c        write (iout,*) gloc_sc(1,i,icg)
+c        enddo 
         call flush(iout)
         write (iout,*) "enter cartgrad"
         call flush(iout)
@@ -515,7 +527,7 @@ c-------------------------------------------------------------------------
         be=0.0D0
         if (i.gt.2) then
         if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1)
-        if (itype(i).ne.10).and.(itype(i-1).ne.10) then
+        if ((itype(i).ne.10).and.(itype(i-1).ne.10)) then
          tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
         endif
         if (itype(i-1).ne.10) then