}
end
+ def cmd_show_energy
+ wave = [0.0, 0.0]
+ cur = 0
+ mol = self
+ d = open_auxiliary_window("Energy", nil, nil, :resizable=>true, :has_close_box=>true) {
+ graph_item = nil # Forward declaration
+ target_mol = nil
+ draw_graph = lambda { |it|
+ clear
+ f = graph_item[:frame]
+ draw_rectangle(0, 0, f[2], f[3])
+ width = f[2] - 25
+ height = f[3] - 25
+ draw_line(16, 0, 16, height + 12, width + 20, height + 12)
+ xx = yy = nil
+ min = wave.min
+ h = wave.max - min
+ h = (h == 0.0 ? 1.0 : height / h)
+ w = wave.count
+ w = (w == 0 ? 1.0 : Float(width) / w)
+ a = []
+ wave.each_with_index { |d, i|
+ a.push(i * w + 16)
+ a.push(height - (d - min) * h + 12)
+ }
+ if wave.count == 1
+ a.push(w + 16)
+ a.push(height - (wave[0] - min) * h + 12)
+ end
+ draw_line(a)
+ brush(:color=>[0.2, 0.2, 1.0])
+ y = wave[cur] || 0.0
+ xx = cur * w + 16
+ yy = height - (y - min) * h + 12
+ draw_ellipse(cur * w + 16, height - (y - min) * h + 12, 6)
+ }
+ @on_document_modified = lambda { |m|
+ cur = mol.frame
+ wave.clear
+ if mol.nframes < 2
+ wave = [mol.get_property("energy", 0)] * 2
+ else
+ wave = (0...mol.nframes).map { |i| mol.get_property("energy", i) }
+ end
+ f = graph_item[:frame]
+ item_with_tag("energy")[:title] = sprintf("Energy = %.10f hartree, Frame = %d", mol.get_property("energy", cur), cur)
+ graph_item.refresh_rect([0, 0, f[2], f[3]])
+ }
+ layout(1,
+ item(:text, :title=>"Energy = ", :tag=>"energy"),
+ item(:view, :frame=>[0, 0, 100, 80], :tag=>"graph", :on_paint=>draw_graph, :flex=>[0,0,0,0,1,1]),
+ # item(:button, :title=>"Update", :action=>doc_modified, :align=>:center, :flex=>[1,1,1,0,0,0]),
+ # item(:button, :title=>"Close", :action=>proc { hide }, :align=>:center, :flex=>[1,1,1,0,0,0]),
+ :flex=>[0,0,0,0,1,1]
+ )
+ graph_item = item_with_tag("graph")
+ size = self.size
+ set_min_size(size)
+ set_size(500, 300)
+ @on_document_modified.call(mol)
+ show
+ }
+ self
+ end
+
# DEBUG
def cmd_test
$test_dialog = Dialog.new("Test") { item(:text, :title=>"test"); show }
register_menu("Delete Frames...", :cmd_delete_frames, lambda { |m| m && m.nframes > 1 } )
register_menu("Reverse Frames...", :cmd_reverse_frames, lambda { |m| m && m.nframes > 1 } )
register_menu("", "")
-register_menu("Open Extra Properties Window...", :cmd_extra_properties, lambda { |m| m && m.property_names.count > 0 } )
+register_menu("Show Energy Window...", :cmd_show_energy, lambda { |m| m && m.property_names.include?("energy") } )
#register_menu("cmd test", :cmd_test)
fplog = File.open(logname, "r")
size = 0
lines = []
+ lineno = 0
last_line = ""
search_mode = 0
-
+ rflag = 0
+ ne_alpha = ne_beta = 0
+ mo_count = 0
+ ncomps = 0
+
# Callback procs
term_callback = lambda { |m, n|
msg = "GAMESS execution on #{inpbase} "
elsif line =~ /POINT *([0-9]+) *ON THE REACTION PATH/
nserch = $1.to_i
last_i = i
+ elsif line =~ /ATOMIC BASIS SET/
+ j = i
+ while j < lines.count
+ line = lines[j]
+ break if line =~ /TOTAL NUMBER OF BASIS SET/
+ j += 1
+ end
+ if j < lines.count
+ # Found
+ bs_lines = []
+ ii = i
+ while ii <= j
+ bs_lines.push(lines[ii].chomp)
+ ii += 1
+ end
+ begin
+ if mol
+ ncomps = mol.sub_load_gamess_log_basis_set(bs_lines, lineno + i)
+ end
+ rescue
+ puts $!.to_s
+ puts $!.backtrace.inspect
+ end
+ last_i = j
+ else
+ break # Wait until all basis set lines are read
+ end
+ elsif line =~ /NUMBER OF OCCUPIED ORBITALS/
+ line =~ /=\s*(\d+)/
+ n = Integer($1)
+ if line =~ /ALPHA/
+ ne_alpha = n
+ else
+ ne_beta = n
+ end
+ elsif line =~ /SCFTYP=(\w+)/
+ scftyp = $1
+ if ne_alpha > 0 || ne_beta > 0
+ rflag = 0
+ case scftyp
+ when "RHF"
+ rflag = 1
+ when "ROHF"
+ rflag = 2
+ end
+ end
+ elsif line =~ /^\s*(EIGENVECTORS|MOLECULAR ORBITALS)\s*$/
+ if mo_count == 0 && mol
+ mol.clear_mo_coefficients
+ mol.set_mo_info(:type=>["UHF", "RHF", "ROHF"][rflag], :alpha=>ne_alpha, :beta=>ne_beta)
+ end
+ i += 2
+ j = i
+ mo_count += 1
+ while j < lines.count
+ line = lines[j]
+ break if line =~ /\.\.\.\.\.\./ || line =~ /----------------/
+ j += 1
+ end
+ if j == lines.count
+ break # Wait until complete MO info are read
+ end
+ ii = i
+ mo_lines = []
+ while ii < j
+ mo_lines.push(lines[ii].chomp)
+ ii += 1
+ end
+ begin
+ if mol
+ mol.sub_load_gamess_log_mo_coefficients(mo_lines, lineno + i, ncomps)
+ end
+ rescue
+ puts $!.to_s
+ puts $!.backtrace.inspect
+ end
+ last_i = j
elsif line =~ /NSERCH: *([0-9]+)/
# print line
if mol
break
elsif last_i
lines[0..last_i] = nil
+ lineno += last_i + 1
end
end
true
if bssname
user_input["basis"] = $gamess_basis_keys.find_index(bssname).to_s
end
- puts user_input.inspect
+ # puts user_input.inspect
end
end
fname = Dialog.save_panel("Export GAMESS input file:", self.dir, basename + ".inp", "GAMESS input file (*.inp)|*.inp|All files|*.*")
return nil if !fname
if gamess_input_direct
- puts "gamess_input_direct = \"#{gamess_input_direct}\""
+ # puts "gamess_input_direct = \"#{gamess_input_direct}\""
File.open(fname, "w") { |fp| fp.print(gamess_input_direct) }
else
export_gamess(fname, hash)
nprims = 0
sym = -10 # undefined
ncomps = 0
+ clear_basis_set
while (line = lines[ln])
ln += 1
break if line =~ /TOTAL NUMBER OF BASIS SET/
end
return ncomps
end
-
+
+ def sub_load_gamess_log_mo_coefficients(lines, lineno, ncomps)
+ ln = 0
+ idx = 0
+ alpha = true
+ while (line = lines[ln]) != nil
+ ln += 1
+ if line =~ /BETA SET/
+ alpha = false
+ next
+ end
+ if line =~ /------------/ || line =~ /EIGENVECTORS/ || line =~ /\*\*\*\* (ALPHA|BETA) SET/
+ next
+ end
+ next unless line =~ /^\s*\d/
+ mo_labels = line.split # MO numbers (1-based)
+ mo_energies = lines[ln].split
+ mo_symmetries = lines[ln + 1].split
+ # puts "mo #{mo_labels.inspect}"
+ ln += 2
+ mo = mo_labels.map { [] } # array of *independent* empty arrays
+ while (line = lines[ln]) != nil
+ ln += 1
+ break unless line =~ /^\s*\d/
+ 5.times { |i|
+ s = line[15 + 11 * i, 11].chomp
+ break if s =~ /^\s*$/
+ mo[i].push(Float(s)) rescue print "line = #{line}, s = #{s}"
+ # line[15..-1].split.each_with_index { |s, i|
+ # mo[i].push(Float(s))
+ }
+ end
+ mo.each_with_index { |m, i|
+ idx = Integer(mo_labels[i]) - 1
+ set_mo_coefficients(idx + (alpha ? 0 : ncomps), Float(mo_energies[i]), m)
+ # if mo_labels[i] % 8 == 1
+ # puts "set_mo_coefficients #{idx}, #{mo_energies[i]}, [#{m[0]}, ..., #{m[-1]}]"
+ # end
+ }
+# if line =~ /^\s*$/
+# next
+# else
+# break
+# end
+ end
+ end
+
def sub_load_gamess_log(fp)
if natoms == 0
set_mo_info(:type=>["UHF", "RHF", "ROHF"][rflag], :alpha=>ne_alpha, :beta=>ne_beta)
end
mo_count += 1
- idx = 0
- line = fp.gets; line = fp.gets;
+ line = fp.gets; line = fp.gets
+ lineno = fp.lineno
+ lines = []
set_progress_message(mes + "\nReading MO coefficients...")
- while (line = fp.gets) != nil
- break unless line =~ /^\s*\d/
- mo_labels = line.split # MO numbers (1-based)
- mo_energies = fp.gets.split
- mo_symmetries = fp.gets.split
- mo = mo_labels.map { [] } # array of *independent* empty arrays
- while (line = fp.gets) != nil
- break unless line =~ /^\s*\d/
- 5.times { |i|
- s = line[15 + 11 * i, 11].chomp
- break if s =~ /^\s*$/
- mo[i].push(Float(s)) rescue print "line = #{line}, s = #{s}"
- # line[15..-1].split.each_with_index { |s, i|
- # mo[i].push(Float(s))
- }
- end
- mo.each_with_index { |m, i|
- idx = Integer(mo_labels[i]) - 1
- set_mo_coefficients(idx + (alpha_beta == "BETA" ? ncomps : 0), Float(mo_energies[i]), m)
- # if mo_labels[i] % 8 == 1
- # puts "set_mo_coefficients #{idx}, #{mo_energies[i]}, [#{m[0]}, ..., #{m[-1]}]"
- # end
- }
- if line =~ /^\s*$/ && idx < ncomps - 1
- next
- else
- break
- end
+ while (line = fp.gets)
+ break if line =~ /\.\.\.\.\.\./ || line =~ /----------------/
+ line.chomp!
+ lines.push(line)
end
+ sub_load_gamess_log_mo_coefficients(lines, lineno, ncomps)
set_progress_message(mes)
end
end
end
}
message_box(msg, "AMBER Lib Import Complete", :ok)
- puts msg
+# puts msg
end
def Molecule.cmd_import_amberlib(mol)
end
end
+ # Open a Ruby Dialog that is a "child" window of the molecule
+ def open_auxiliary_window(*args, &block)
+ title = args[0] || "(untitled)"
+ mol = self
+ if (win = (@aux_windows ||= Hash.new)[title])
+ win.show
+ else
+ args[0] = self.name + ": " + title
+ d = Dialog.new(*args)
+ if block
+ d.instance_eval(&block)
+ d.instance_eval { |_d|
+ listen(mol, "documentModified", lambda { |m| @on_document_modified.call(m) if @on_document_modified } )
+ listen(mol, "documentWillClose", lambda { |m| m.close_auxiliary_window(_d) } )
+ @on_close = lambda { mol.close_auxiliary_window(_d, true); true}
+ }
+ end
+ @aux_windows[title] = d
+ end
+
+ end
+
+ def close_auxiliary_window(d, is_closing = nil)
+ if @aux_windows && (key = @aux_windows.key(d)) != nil
+ @aux_windows.delete(key)
+ end
+ if !is_closing
+ d.close
+ end
+ end
+
end
EVT_SIZE(RubyDialogFrame::OnSize)
EVT_CHAR(RubyDialogFrame::OnChar)
EVT_CLOSE(RubyDialogFrame::OnCloseWindow)
+ EVT_ACTIVATE(RubyDialogFrame::OnActivate)
+ EVT_CHILD_FOCUS(RubyDialogFrame::OnChildFocus)
END_EVENT_TABLE()
RubyDialogFrame::RubyDialogFrame(wxWindow* parent, wxWindowID wid, const wxString& title, const wxPoint& pos, const wxSize& size, long style):
onKeyHandlerEnabled = false;
currentContext = NULL;
currentDrawingItem = NULL;
-
+ lastFocusedWindow = NULL;
+
// Create a vertical box sizer that contains a panel containing all controls and a sizer containing
// OK/Cancel buttons
contentSizer = new wxBoxSizer(wxVERTICAL);
wxGetApp().CheckIfAllWindowsAreGone(NULL);
}
+/* Restore the focused window after reactivation */
+/* Only necessary for wxOSX? */
+void
+RubyDialogFrame::OnActivate(wxActivateEvent &event)
+{
+ if (event.GetActive()) {
+ int i;
+ RDItem *itemp;
+ if (lastFocusedWindow != NULL) {
+ lastFocusedWindow->SetFocus();
+ } else {
+ for (i = 0; (itemp = DialogItemAtIndex(i)) != NULL; i++) {
+ if (((wxWindow *)itemp)->CanAcceptFocus()) {
+ ((wxWindow *)itemp)->SetFocus();
+ lastFocusedWindow = (wxWindow *)itemp;
+ break;
+ }
+ }
+ }
+ }
+}
+
+/* Remember the focused window after every focus change */
+/* Only necessary for wxOSX? */
+void
+RubyDialogFrame::OnChildFocus(wxChildFocusEvent &event)
+{
+ wxWindow *winp = wxWindow::FindFocus();
+ if (winp != NULL) {
+ if (winp != lastFocusedWindow && wxDynamicCast(winp, wxTextCtrl) != NULL && ((wxTextCtrl *)winp)->IsEditable()) {
+ ((wxTextCtrl *)winp)->SelectAll();
+ }
+ lastFocusedWindow = winp;
+ }
+}
+
static wxEvtHandler *
sGetEventHandlerFromObjectAndType(void *obj, wxEventType eventType)
{
((RubyDialogFrame *)dref)->StartIntervalTimer(-1);
((RubyDialogFrame *)dref)->Show(true);
((RubyDialogFrame *)dref)->Raise();
+ ((RubyDialogFrame *)dref)->Enable();
#if defined(__WXMAC__)
{
extern void AddWindowsItemWithTitle(const char *title);
wxWindow *currentDrawingItem;
wxDC *currentContext;
+ wxWindow *lastFocusedWindow;
+
/* Auto resizing */
RDSize mySize; /* Previous size */
bool autoResizeEnabled; /* true if auto resizing is enabled */
void OnSize(wxSizeEvent &event);
void OnChar(wxKeyEvent &event);
void OnCloseWindow(wxCloseEvent &event);
-
+ void OnActivate(wxActivateEvent &event);
+ void OnChildFocus(wxChildFocusEvent &event);
+
// MyListCtrlDataSource methods
virtual int GetItemCount(MyListCtrl *ctrl);
virtual wxString GetItemText(MyListCtrl *ctrl, long row, long column) const;
OSDN Git Service
