Charge and UHF input bug fixes for docking (#771)

* Bug Fix for charges in aISS Signed-off-by: cplett <82893466+cplett@users.noreply.github.com> * Bug Fix for UHF in aISS Signed-off-by: cplett <82893466+cplett@users.noreply.github.com> * Add aISS citation Signed-off-by: cplett <82893466+cplett@users.noreply.github.com> --------- Signed-off-by: cplett <82893466+cplett@users.noreply.github.com>
grimme-lab · Mar 20, 2023 · 037c151 · 037c151
1 parent 767c9c1
commit 037c151
Showing 1 changed file with 29 additions and 10 deletions.
diff --git a/src/prog/dock.f90 b/src/prog/dock.f90
@@ -108,6 +108,17 @@ subroutine xtbDock(env, argParser)
 
       !> Print an informative banner
       call dockingHeader(env%unit)
+      !> make sure you cannot blame us for destroying your computer
+      call disclamer(env%unit)
+      !> Citations
+      write(env%unit,'(3x,a)') &
+        "Cite this work as:", &
+        "* C. Plett, S. Grimme, Angew. Chem. Int. Ed. 2023, 62, e202214477.",&
+        "DOI: 10.1002/anie.202214477",&
+        ""
+
+      !> Check .CHRG, .UHF
+      call check_for_files(env)
 
       !> Parse arguments
       call parseArguments(env, argParser, fname)
@@ -156,6 +167,14 @@ subroutine xtbDock(env, argParser)
       call reader%close
       call env%checkpoint("Could not read geometry from '"//fnameB//"'")
 
+      !> Set molecular charges
+      molA%chrg = chrg(1)
+      molB%chrg = chrg(2)
+
+      !> Set molecular charges
+      molA%uhf = uhf(1)
+      molB%uhf = uhf(2)
+
       !> Print current time
       call prdate('S')
 
@@ -166,9 +185,6 @@ subroutine xtbDock(env, argParser)
       call set_iff_param
       fnam = 'xtblmoinfo'
 
-      !> Check .CHRG, .UHF and xcontrol
-      call check_for_files(env, molA, molB)
-
       !> Printout Settings
       call dockingPrintout(env%unit, fnameA, fnameB, molA, molB)
 
@@ -760,12 +776,10 @@ subroutine dockingHelp(iunit)
 
    end subroutine dockingHelp
 
-   subroutine check_for_files(env, molA, molB)
+   subroutine check_for_files(env)
 
       !> Calculation environment
       type(TEnvironment), intent(inout) :: env
-      !> Molecular structure data
-      type(TMolecule), intent(inout) :: molA, molB
 
       character(len=*), parameter :: source = "iff_file_read"
 
@@ -791,7 +805,7 @@ subroutine check_for_files(env, molA, molB)
             call env%warning('.CHRG has only one line!')
          else
             if (getValue(env, cdum, charge)) then
-               molA%chrg = charge
+               chrg(1) = charge
             end if
          end if
          !> Charge molB
@@ -800,7 +814,7 @@ subroutine check_for_files(env, molA, molB)
             call env%warning('.CHRG has only two lines!')
          else
             if (getValue(env, cdum, charge)) then
-               molB%chrg = charge
+               chrg(2) = charge
             end if
          end if
 
@@ -812,20 +826,25 @@ subroutine check_for_files(env, molA, molB)
       !> Number of unpaired electrons
       call open_file(ich, '.UHF', 'r')
       if (ich .ne. -1) then
+         !> Total number
+         call getline(ich, cdum, iostat=err)
+         if (err /= 0) then
+            call env%error('.UHF is empty!', source)
+         end if
          call getline(ich, cdum, iostat=err)
          if (err /= 0) then
             call env%error('.UHF is empty!', source)
          else
             if (getValue(env, cdum, elect)) then
-               molA%uhf = elect
+               uhf(1) = elect
             end if
          end if
          call getline(ich, cdum, iostat=err)
          if (err /= 0) then
             call env%warning('.UHF has only one line!')
          else
             if (getValue(env, cdum, elect)) then
-               molB%uhf = elect
+               uhf(2) = elect
             end if
          end if
          call close_file(ich)