Merge branch 'multichain' into lipid

[unres.git] / source / unres / src_MD-M / checkder_p.F

diff --git a/source/unres/src_MD-M/checkder_p.F b/source/unres/src_MD-M/checkder_p.F
index 26854e6..99f00bc 100644 (file)
--- a/source/unres/src_MD-M/checkder_p.F
+++ b/source/unres/src_MD-M/checkder_p.F
@@ -272,8 +272,8 @@ C Check the gradient of the energy in Cartesian coordinates.
       integer uiparm(1)
       double precision urparm(1)
       external fdum
-      r_cut=2.0d0
-      rlambd=0.3d0
+c      r_cut=2.0d0
+c      rlambd=0.3d0
       icg=1
       nf=0
       nfl=0                
@@ -395,6 +395,7 @@ c            write (iout,*) "etot11",etot11," etot12",etot12
 c          write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
          dc(j,i)=ddc(j)-aincr
           call chainbuild_cart
+C          print *,c(j,i)
 c          call int_from_cart1(.false.)
           if (.not.split_ene) then
             call etotal(energia1(0))
@@ -513,7 +514,20 @@ c-------------------------------------------------------------------------
      &     +(c(j,i+1)-c(j,i))/dnorm2)
         enddo
         be=0.0D0
-        if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+        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
+         tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
+        endif
+        if (itype(i-1).ne.10) then
+         tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
+         omicron(1,i)=alpha(i-2,i-1,i-1+nres)
+         omicron(2,i)=alpha(i-1+nres,i-1,i)
+        endif
+        if (itype(i).ne.10) then
+         tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
+        endif
+        endif
         omeg(i)=beta(nres+i,i,maxres2,i+1)
         alph(i)=alpha(nres+i,i,maxres2)
         theta(i+1)=alpha(i-1,i,i+1)