Changeset 4fd4338

Timestamp:

09/24/08 15:27:04 (16 years ago)

Author:

sandipan <sandipan@…>

Branches:

master

Children:

ba939c7

Parents:

c076b43

Message:

Array index overrun in if statements with "and" and "or" operators fixed

Also, when Lund force field is used, omega angles are declared as
fixed variables in init_molecule.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@18 26dc1dd8-5c4e-0410-9ffe-d298b4865968

Files:

• enylun.f (modified) (4 diffs)
• init_molecule.f (modified) (1 diff)

enylun.f

@@ -347 +347 @@
          do iat1=iatrs1(irsml1(iml)),iatrs2(irsml2(iml))
             do iat2=iat1+1,iatrs2(irsml2(iml))
-               if ((iat2-iat1.le.mxconr).and.
-     &                 matcon(iat2-iat1,iat1).eq.2) then
-                  ilp=ilp+1
-                  lcp1(ilp)=iat1
-                  lcp2(ilp)=iat2
+               if (iat2-iat1.le.mxconr) then 
+                  if (matcon(iat2-iat1,iat1).eq.2) then
+                    ilp=ilp+1
+                    lcp1(ilp)=iat1
+                    lcp2(ilp)=iat2
+                  endif
                endif
             enddo
@@ -368 +369 @@
          enddo
       enddo
-
       print *,'finished initializing Lund force field'
       end
@@ -634 +634 @@
       dimension icell(mxat)
       integer :: jx1, jy1, jz1
+      logical doit
 
       if (nml.eq.0) then 
@@ -883 +884 @@
 
                if (r2.le.exvcutg2) then 
-                  if (abs(iat2-iat1).gt.mxconr.or.
-     &                 matcon(iat2-iat1,iat1).eq.1) then
+                  doit=.false.
+                  if (abs(iat2-iat1).gt.mxconr ) then
+                    doit=.true.
+                  else if (matcon(iat2-iat1,iat1).eq.1) then
+                    doit=.true.
+                  endif
+                  if (doit) then
                      iatt1=ityat(iat1)
                      iatt2=ityat(iat2)

init_molecule.f

@@ -105 +105 @@
  2       write(*,*) ' '
          
+! If Lund force field is in use, keep omega angles fixed
+      if (ientyp.eq.2) then
+         do iv=1,nvrml(ntlml)
+            if (nmvr(iv).eq.'omg') then
+                print *, 'Fixed variable ',iv,nmvr(iv),vlvr(iv)
+                fxvr(iv)=.true.
+            endif
+         enddo
+      endif
+
 !     -------------------- get: nvr,idvr, vlvr, olvlvr
          nvr = 0