zmienionwe zostaly i zostal chyba tylko int to cart deriv

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

diff --git a/source/unres/src_MD/checkder_p.F b/source/unres/src_MD/checkder_p.F
index 26854e6..719770e 100644 (file)
--- a/source/unres/src_MD/checkder_p.F
+++ b/source/unres/src_MD/checkder_p.F
@@ -502,7 +502,7 @@ c-------------------------------------------------------------------------
       time01=MPI_Wtime()
 #endif
 #if defined(PARINT) && defined(MPI)
-      do i=iint_start,iint_end
+      do i=iint_start,iint_end+1
 #else
       do i=2,nres
 #endif
@@ -513,7 +513,20 @@ 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)
@@ -526,6 +539,7 @@ c-------------------------------------------------------------------------
           vbld_inv(nres+i)=0.0d0
         endif
       enddo   
+
 #if defined(PARINT) && defined(MPI)
        if (nfgtasks1.gt.1) then
 cd       write(iout,*) "iint_start",iint_start," iint_count",