rozgrzebana minimalizacja

[unres.git] / source / unres / src_MIN / readpdb.F

diff --git a/source/unres/src_MIN/readpdb.F b/source/unres/src_MIN/readpdb.F
index 8dec8a8..08bdf96 100644 (file)
--- a/source/unres/src_MIN/readpdb.F
+++ b/source/unres/src_MIN/readpdb.F
@@ -250,8 +250,20 @@ ctest          stop
         vbld(i+1)=dist(i,i+1)
         vbld_inv(i+1)=1.0d0/vbld(i+1)
         if (i.gt.1) theta(i+1)=alpha(i-1,i,i+1)
-        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
       enddo
 c      if (unres_pdb) then
 c        if (itype(1).eq.21) then