Catch bad indexing for failing assignments

pprcht · Sep 9, 2024 · 162ee28 · 162ee28
1 parent 97b1004
commit 162ee28
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Showing 3 changed files with 4 additions and 3 deletions.
diff --git a/src/minitools.f90 b/src/minitools.f90
@@ -826,7 +826,7 @@ subroutine irmsd_tool(fname1,fname2)
   write (stdout,*)
 
   rmsdval = rmsdval*autoaa
-  write (*,'(1x,a,f16.8)') 'Calculated RMSD (Å):',rmsdval
+  write (*,'(1x,a,f16.8)') 'Calculated iRMSD (Å):',rmsdval
 
   return
 end subroutine irmsd_tool

diff --git a/src/sorting/hungarian.f90 b/src/sorting/hungarian.f90
@@ -495,15 +495,15 @@ subroutine lsap_cached(lcache,nr,nc,maximize,iostatus)
 
         !> Augment previous solution
         j = sink
-        do jj=1,nc
+        do jj=1,nc+1  !> avoid infinite loop
           i = path(j)
           row4col(j) = i
           call swap(col4row(i),j)
           if (i == curRow) exit
         end do
       end do
 
-      !> Finalize the assignment based on transposition
+      !> Finalize the assignment
       do i = 1,nr
         a(i) = i
         b(i) = col4row(i)

diff --git a/src/sorting/irmsd_module.f90 b/src/sorting/irmsd_module.f90
@@ -798,6 +798,7 @@ subroutine compute_linear_sum_assignment(ref,mol,ranks, &
       do i = 1,rnknat
         jj = aptr%a(i)
         ii = aptr%b(i)
+        if(ii == -1 .or. jj == -1) cycle  !> cycle bad assignments
         val0 = val0+aptr%Cost(jj+(ii-1)*rnknat)
         iwork2(i,2) = iwork2(aptr%b(i),1)
       end do