'Create MOPAC input' is implemented

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@412 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/Scripts/gamess.rb b/Scripts/gamess.rb
index f2a2120..f118fc2 100755 (executable)
--- a/Scripts/gamess.rb
+++ b/Scripts/gamess.rb
@@ -395,6 +395,7 @@ class Molecule
                  File.delete("#{scrdir}#{sep}#{file}")
            end
          }
+         erase_old_logs(scrdir, "latest", 5)
          message_box(msg, hmsg, :ok, icon)
     }
        

diff --git a/Scripts/mopac6.rb b/Scripts/mopac6.rb
index 7f5a87e..98ef5d6 100755 (executable)
--- a/Scripts/mopac6.rb
+++ b/Scripts/mopac6.rb
@@ -15,7 +15,7 @@
 
 class Molecule
 
-  #  Execute mopac6 (inferior copy of rungms script)
+  #  Execute mopac6
   #  inpname is the input file
   #  mol (optional) is the molecule from which the MOPAC input was built.
   def Molecule.execute_mopac(inpname, mol = nil)
@@ -23,6 +23,7 @@ class Molecule
     #  MOPAC executable
     mopexe = "#{ResourcePath}/mopac/mopac606"
 
+       inpname = File.expand_path(inpname)
     inpbase = File.basename(inpname)
     inpdir = File.dirname(inpname)
     inpbody = inpbase.sub(/\.\w*$/, "")
@@ -53,15 +54,23 @@ class Molecule
        cwd = Dir.pwd
        filecopy(inpname, scrdir + "/FOR005")
        term_callback = proc { |m, n|
+           if File.exist?("#{scrdir}/FOR006")
+                 filecopy("#{scrdir}/FOR006", "#{inpdir}/#{inpbody}.out")
+               end
+           msg = "MOPAC execution on #{inpbase} "
+           hmsg = "MOPAC "
            if n == 0
-                   filecopy("#{scrdir}/FOR006", "#{cwd}/#{inpdir}/#{inpbody}.out");
+             msg += "succeeded."
+                 hmsg += "Completed"
+                 icon = :info
+           else
+             msg += "failed with status #{n}."
+                 hmsg += "Failed"
+                 icon = :error
            end
-               Dir.foreach(scrdir) { |fn|
-                       next if fn == "." || fn == ".."
-                   File.delete("#{scrdir}/#{fn}")
-               }
-               Dir.chdir(cwd)
-               Dir.rmdir(scrdir)
+           msg += "\n(In directory #{inpdir})"
+           message_box(msg, hmsg, :ok, icon)
+               erase_old_logs(scrdir, "latest", 5)  #  Keep latest 5 logs
        }
        timer_callback = nil
        
@@ -80,7 +89,86 @@ class Molecule
        end
 
   end
-    
-end
+  
+  def create_mopac
+    if !@mopac_settings || (com = @mopac_settings["commands"]) == nil
+         com = " PM3"
+         (@mopac_settings ||= Hash.new)["commands"] = com
+       end
+       str = com + "\n"
+       str += sprintf("# %-76.76s\n", self.name)
+       str += sprintf("# %-76.76s\n", "Generated by Molby at #{Time.now.to_s}")
+       #  Create geometry input
+       geom = ""
+       if self.natoms <= 3
+         #  Z-matrix
+         if self.natoms >= 1
+           geom += atoms[0].element + "\n"
+        if self.natoms >= 2
+                 r = calc_bond(0, 1)
+                 geom += sprintf("%s %.6f 1\n", atoms[1].element, r)
+                 if self.natoms >= 3
+                       con = atoms[2].connects
+                       if con.include?(0)
+                         r = calc_bond(0, 2)
+                         a = calc_angle(2, 0, 1)
+                         c = "1 2"
+                       else
+                         r = calc_bond(1, 2)
+                         a = calc_angle(2, 1, 0)
+                         c = "2 1"
+                       end
+                       geom += sprintf("%s %.6f 1 %.3f 1 %s\n", atoms[2].element, r, a, c)
+                 end
+               end
+         end
+       else
+         #  Cartesian
+         atoms.each { |ap|
+           geom += sprintf("%s %.6f 1 %.6f 1 %.6f 1\n", ap.element, ap.x, ap.y, ap.z)
+         }
+       end
+       return str + geom + "\n"
+  end
+  
+  def cmd_create_mopac_input
 
-Molecule.execute_mopac("test01.inp", nil)
+    mol = self
+    h = Dialog.run("Create MOPAC6 Input") {
+         layout(1,
+           item(:text, :title=>"MOPAC input"),
+           item(:textview, :width=>480, :height=>200, :tag=>"mopac_commands"),
+               layout(2,
+                 item(:text, :title=>"Action: "),
+                 item(:radio, :title=>"Save only", :tag=>"save_only", :value=>1),
+                 -1,
+                 item(:radio, :title=>"Save and Run MOPAC", :tag=>"save_and_run")
+               )
+         )
+         radio_group("save_only", "save_and_run")
+         item_with_tag("mopac_commands")[:value] = mol.create_mopac
+       }
+       #  Record the command lines for next invocation
+       mop = h["mopac_commands"]
+       com = (mop.split(/[\r\n]/))[0..0].join("\n")
+       (@mopac_settings ||= Hash.new)["commands"] = com
+       if h[:status] == 0
+         basename = (self.path ? File.basename(self.path, ".*") : self.name)
+      fname = Dialog.save_panel("Export MOPAC input file:", self.dir, basename + ".mopin", "MOPAC input file (*.mopin)|*.mopin|All files|*.*")   
+         return nil if !fname
+      open(fname, "w") { |fp|
+           fp.write(mop)
+         }
+         if h["save_and_run"] == 1
+           Molecule.execute_mopac(fname, self)
+         end
+       end
+       
+  end
+  
+#  if lookup_menu("Create MOPAC6 Input...") < 0
+#    register_menu("", "")
+#    register_menu("Create MOPAC6 Input...", :cmd_create_mopac)
+#  end
+
+end

diff --git a/Scripts/startup.rb b/Scripts/startup.rb
index 9de72e2..6802dd3 100755 (executable)
--- a/Scripts/startup.rb
+++ b/Scripts/startup.rb
@@ -82,5 +82,6 @@ load "md.rb"
 load "uff.rb"
 load "gamess.rb"
 load "crystal.rb"
+load "mopac6.rb"
 
 GC.start

diff --git a/wxSources/MyApp.cpp b/wxSources/MyApp.cpp
index 18a532c..5f02b2e 100755 (executable)
--- a/wxSources/MyApp.cpp
+++ b/wxSources/MyApp.cpp
@@ -471,6 +471,7 @@ MyApp::CreateMenuBar(int kind, wxMenu **out_file_history_menu, wxMenu **out_edit
 
        wxMenu *qc_menu = new wxMenu;
        qc_menu->Append(myMenuID_CreateGamessInput, _T("Create GAMESS input..."));
+       qc_menu->Append(myMenuID_CreateMOPACInput, _T("Create MOPAC input..."));
        qc_menu->Append(myMenuID_CreateMOCube, _T("Create MO cube..."));
        
        wxMenu *script_menu = new wxMenu;

diff --git a/wxSources/MyApp.h b/wxSources/MyApp.h
index c0c7a99..edd1e3a 100755 (executable)
--- a/wxSources/MyApp.h
+++ b/wxSources/MyApp.h
@@ -105,7 +105,8 @@ enum {
        myMenuID_ImportAmberLib = 215,
        myMenuID_ImportAmberFrcmod = 216,
        myMenuID_CreateGamessInput = 250,
-       myMenuID_CreateMOCube = 251,
+       myMenuID_CreateMOPACInput = 251,
+       myMenuID_CreateMOCube = 252,
        myMenuID_ExecuteScript = 300,
        myMenuID_OpenConsoleWindow = 301,
        myMenuID_EmptyConsoleWindow = 302,

diff --git a/wxSources/MyDocument.cpp b/wxSources/MyDocument.cpp
index 58a9ebe..971417a 100755 (executable)
--- a/wxSources/MyDocument.cpp
+++ b/wxSources/MyDocument.cpp
@@ -107,6 +107,7 @@ BEGIN_EVENT_TABLE(MyDocument, wxDocument)
        EVT_MENU(myMenuID_CreateSanderInput, MyDocument::OnCreateSanderInput)
        EVT_MENU(myMenuID_ImportAmberFrcmod, MyDocument::OnImportAmberFrcmod)
        EVT_MENU(myMenuID_CreateGamessInput, MyDocument::OnCreateGamessInput)
+       EVT_MENU(myMenuID_CreateMOPACInput, MyDocument::OnCreateMOPACInput)
        EVT_MENU(myMenuID_CreateMOCube, MyDocument::OnCreateMOCube)
        EVT_MENU(myMenuID_ShowAllAtoms, MyDocument::OnShowAllAtoms)
        EVT_MENU(myMenuID_HideReverse, MyDocument::OnHideReverse)
@@ -1427,6 +1428,12 @@ MyDocument::OnCreateGamessInput(wxCommandEvent &event)
 }
 
 void
+MyDocument::OnCreateMOPACInput(wxCommandEvent &event)
+{
+       MolActionCreateAndPerform(mol, SCRIPT_ACTION(""), "cmd_create_mopac_input");
+}
+
+void
 MyDocument::OnCreateMOCube(wxCommandEvent &event)
 {
        MolActionCreateAndPerform(mol, SCRIPT_ACTION(""), "cmd_create_cube");   
@@ -1536,6 +1543,7 @@ MyDocument::OnUpdateUI(wxUpdateUIEvent& event)
                        else event.Enable(false);
                        return;                 
                case myMenuID_CreateGamessInput:
+               case myMenuID_CreateMOPACInput:
                        if (mol != NULL && mol->natoms > 0)
                                event.Enable(true);
                        else event.Enable(false);

diff --git a/wxSources/MyDocument.h b/wxSources/MyDocument.h
index 2068ffa..81de81c 100755 (executable)
--- a/wxSources/MyDocument.h
+++ b/wxSources/MyDocument.h
@@ -142,6 +142,7 @@ public:
        void    OnImportAmberFrcmod(wxCommandEvent &event);
 
        void    OnCreateGamessInput(wxCommandEvent &event);
+       void    OnCreateMOPACInput(wxCommandEvent &event);
        void    OnCreateMOCube(wxCommandEvent &event);
        
        void    OnInsertFrameFromMD(wxCommandEvent &event);