Fixing aISS distance constrain fix (#1194)

* Fixing aISS bug regarding distance constrain Signed-off-by: cplett <[email protected]> * Adding error checkpoints Signed-off-by: cplett <[email protected]> --------- Signed-off-by: cplett <[email protected]>
grimme-lab · Feb 12, 2025 · 3ae3b55 · 3ae3b55
1 parent c2f74e1
commit 3ae3b55
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/src/docking/search_nci.f90 b/src/docking/search_nci.f90
@@ -240,7 +240,9 @@ END SUBROUTINE Quicksort
       if (optlvl == 'gfn0') fnv = xfind(p_fname_param_gfn0)
       if (optlvl == 'gfn1') fnv = xfind(p_fname_param_gfn1)
       call newCalculator(env, comb, calc, fnv, restart, acc)
+      call env%checkpoint("Could not setup single-point calculator")
       call initDefaults(env, calc, comb, gsolvstate_iff)
+      call env%checkpoint("Could not setup defaults")
       write(*,*) 'initialization done'
 
       select type (calc)
@@ -1052,6 +1054,7 @@ subroutine restart_gff(env, mol, calc)
 
       !> Read the constrain again with new xyz only if necessary
       if (constraint_xyz) then
+         nconstr=0 !Reset number of constraints for distance, angle, and dihedral
          call read_userdata(xcontrol, env, mol)
          call constrain_xTB_gff(env, mol)
       end if
@@ -1108,6 +1111,7 @@ subroutine restart_xTB(env, mol, chk, calc, basisset)
 !            deallocate(wpot(i)%list)
             if(allocated(wpot(i)%list)) deallocate(wpot(i)%list)
          end do
+         nconstr=0 !Reset number of constraints for distance, angle, and dihedral
          call read_userdata(xcontrol, env, mol)
          call constrain_xTB_gff(env, mol)
       end if