}
static int
-s_RubyDialog_ItemIndexForTag(VALUE self, VALUE tag)
+s_RubyDialog_ItemIndexForTagNoRaise(VALUE self, VALUE tag)
{
VALUE items = rb_iv_get(self, "_items");
int len = RARRAY_LEN(items);
if (FIXNUM_P(tag)) {
i = NUM2INT(tag);
if (i < 0 || i >= len)
- rb_raise(rb_eMolbyError, "item number (%d) out of range", i);
- return i;
+ return -1;
+ else return i;
}
for (i = 0; i < len; i++) {
if (rb_equal(tag, rb_ivar_get(ptr[i], SYM2ID(sTagSymbol))) == Qtrue)
return i;
}
- rb_raise(rb_eStandardError, "RubyDialog has no item with tag %s", StringValuePtr(tag));
- return -1; /* Not reached */
+ return -2;
+}
+
+static int
+s_RubyDialog_ItemIndexForTag(VALUE self, VALUE tag)
+{
+ int i = s_RubyDialog_ItemIndexForTagNoRaise(self, tag);
+ if (i == -1)
+ rb_raise(rb_eStandardError, "item number (%d) out of range", i);
+ else if (i == -2)
+ rb_raise(rb_eStandardError, "Dialog has no item with tag %s", StringValuePtr(tag));
+ return i;
}
+/*
+ * call-seq:
+ * item_at_index(index) -> DialogItem
+ *
+ * Get the dialog item at index. If no such item exists, exception is raised.
+ */
static VALUE
-s_RubyDialog_ItemAtIndex(VALUE self, int idx)
+s_RubyDialog_ItemAtIndex(VALUE self, VALUE ival)
{
VALUE items;
+ int idx = NUM2INT(rb_Integer(ival));
items = rb_iv_get(self, "_items");
if (idx < 0 || idx >= RARRAY_LEN(items))
rb_raise(rb_eRangeError, "item index (%d) out of range", idx);
/*
* call-seq:
+ * item_with_tag(tag) -> DialogItem
+ *
+ * Get the dialog item which has the given tag. If no such item exists, returns nil.
+ */
+static VALUE
+s_RubyDialog_ItemWithTag(VALUE self, VALUE tval)
+{
+ int idx = s_RubyDialog_ItemIndexForTagNoRaise(self, tval);
+ if (idx >= 0) {
+ VALUE items = rb_iv_get(self, "_items");
+ return RARRAY_PTR(items)[idx];
+ } else return Qnil;
+}
+
+/*
+ * call-seq:
* set_attr(tag, hash)
*
* Set the attributes given in the hash.
VALUE val = rb_hash_aref(hash, key);
s_RubyDialogItem_SetAttr(item, key, val);
}
- return Qnil;
+ return item;
}
/*
retval = RubyDialogCallback_runModal(dref);
Ruby_SetInterruptFlag(iflag);
RubyDialogCallback_close(dref);
+ return rb_iv_get(self, "_retval");
+#if 0
if (retval == 0) {
VALUE items = rb_iv_get(self, "_items");
int len = RARRAY_LEN(items);
return hash;
} else
return Qfalse;
+#endif
}
/*
static VALUE
s_RubyDialog_Layout(int argc, VALUE *argv, VALUE self)
{
- VALUE items, oval, *opts;
+ VALUE items, oval, *opts, new_item;
int row, col, i, j, n, itag, nitems, *itags;
RubyDialog *dref;
float *widths, *heights;
layoutFrame.origin.y = margin;
/* printf("layoutFrame = [%f,%f,%f,%f]\n", layoutFrame.origin.x, layoutFrame.origin.y, layoutFrame.size.width, layoutFrame.size.height); */
-#if 0
- /* Resize the window */
- /* Not necessary for wxWidgets, because contentSizer and buttonSizer will take care of the window resize
- automatically */
- {
- RDSize winSize;
- RDRect bframe[2];
- winSize.width = layoutFrame.size.width + margin * 2;
- if (winSize.width < contentMinSize.width)
- winSize.width = contentMinSize.width;
- winSize.height = layoutFrame.size.height + margin * 2;
- for (i = 0; i < 2; i++) {
- /* OK(0), Cancel(1) buttons */
- RDItem *button = RubyDialogCallback_dialogItemAtIndex(dref, i);
- if (RubyDialogCallback_indexOfItem(dref, RubyDialogCallback_superview(button)) < 0 && !RubyDialogCallback_isItemHidden(button)) {
- bframe[i] = RubyDialogCallback_frameOfItem(button);
- if (layoutFrame.origin.y == margin) {
- // Move the layoutView up
- layoutFrame.origin.y += margin + bframe[i].size.height;
- // RubyDialogCallback_setFrameOfItem(layoutView, layoutFrame);
- winSize.height += margin + bframe[i].size.height;
- }
- bframe[i].origin.y = winSize.height - margin - bframe[i].size.height;
- bframe[i].origin.x = (i == 0 ? winSize.width - bframe[i].size.width - margin : margin);
- } else {
- static RDRect zeroRect = {0, 0, 0, 0};
- bframe[i] = zeroRect;
- }
- }
- RubyDialogCallback_setWindowSize(dref, winSize);
- for (i = 0; i < 2; i++) {
- if (bframe[i].size.width > 0) {
- RDItem *button = RubyDialogCallback_dialogItemAtIndex(dref, i);
- RubyDialogCallback_setFrameOfItem(button, bframe[i]);
- }
- }
- }
-#endif
-
/* Create a layout view */
layoutView = RubyDialogCallback_createItem(dref, "view", "", layoutFrame);
/* Create a new hash for the layout view and push to _items */
{
- VALUE new_item = rb_class_new_instance(0, NULL, rb_cDialogItem);
+ new_item = rb_class_new_instance(0, NULL, rb_cDialogItem);
rb_ivar_set(new_item, SYM2ID(sTypeSymbol), sViewSymbol);
rb_ivar_set(new_item, SYM2ID(sDialogSymbol), self);
rb_ivar_set(new_item, SYM2ID(sIndexSymbol), INT2NUM(itag));
rb_ary_push(items, new_item);
}
- /* Returns the integer tag */
- return INT2NUM(itag);
+ return new_item;
}
/*
* call-seq:
* item(type, hash) -> DialogItem
- * item(index) -> DialogItem
*
* Create a dialog item. Type is one of the following symbols; <tt>:text, :textfield, :radio,
* :checkbox, :popup</tt>. Hash is the attributes that can be set by set_attr.
* Returns an integer that represents the item. (0 and 1 are reserved for "OK" and "Cancel")
- * The second form returns the index-th item.
*/
static VALUE
s_RubyDialog_Item(int argc, VALUE *argv, VALUE self)
RubyDialog *dref;
if (argc == 1 && FIXNUM_P(argv[0])) {
- return s_RubyDialog_ItemAtIndex(self, NUM2INT(argv[0]));
+ return s_RubyDialog_ItemAtIndex(self, argv[0]);
}
dref = s_RubyDialog_GetController(self);
* call-seq:
* radio_group(Array)
*
- * Group radio buttons as a mutually exclusive group.
+ * Group radio buttons as a mutually exclusive group. The array elements can be
+ * DialogItems, Integers (item index) or other values (item tag).
*/
static VALUE
s_RubyDialog_RadioGroup(VALUE self, VALUE aval)
/* Build a new array with checked arguments */
gval = rb_ary_new2(n);
for (i = 0; i < n; i++) {
- j = s_RubyDialog_ItemIndexForTag(self, RARRAY_PTR(aval)[i]);
- if (j < 0 || j >= nitems)
- break;
- if (rb_ivar_get(RARRAY_PTR(items)[j], SYM2ID(sTypeSymbol)) != sRadioSymbol)
+ VALUE tval = RARRAY_PTR(aval)[i];
+ if (rb_obj_is_kind_of(tval, rb_cDialogItem)) {
+ j = NUM2INT(s_RubyDialogItem_Attr(tval, sIndexSymbol));
+ } else {
+ j = s_RubyDialog_ItemIndexForTag(self, tval);
+ if (j < 0 || j >= nitems)
+ break;
+ tval = RARRAY_PTR(items)[j];
+ }
+ if (rb_ivar_get(tval, SYM2ID(sTypeSymbol)) != sRadioSymbol)
break;
rb_ary_push(gval, INT2NUM(j));
}
/*
* call-seq:
+ * end_modal(item = 0, retval = nil) -> nil
+ *
+ * End the modal session. The argument item is either the DialogItem object or
+ * the index (0 for OK, 1 for Cancel). If the second argument is given, it will
+ * be the return value of Dialog#run. Otherwise, the return value will be a hash
+ * including the key-value pairs for all "tagged" dialog items plus :status=>true
+ * (if OK is pressed) or false (if Cancel is pressed).
+ * This method itself returns nil.
+ */
+static VALUE
+s_RubyDialog_EndModal(int argc, VALUE *argv, VALUE self)
+{
+ int flag;
+ VALUE retval = Qundef;
+ if (argc == 0) {
+ flag = 0;
+ } else {
+ if (rb_obj_is_kind_of(argv[0], rb_cDialogItem)) {
+ flag = NUM2INT(s_RubyDialogItem_Attr(argv[0], sIndexSymbol));
+ } else {
+ flag = NUM2INT(rb_Integer(argv[0]));
+ }
+ if (argc > 1)
+ retval = argv[1];
+ }
+ if (retval == Qundef) {
+ /* The default return value */
+ VALUE items = rb_iv_get(self, "_items");
+ int len = RARRAY_LEN(items);
+ VALUE *ptr = RARRAY_PTR(items);
+ int i;
+ retval = rb_hash_new();
+ /* Get values for controls with defined tags */
+ for (i = 2; i < len; i++) {
+ /* Items 0, 1 are OK/Cancel buttons */
+ /* VALUE type = rb_hash_aref(ptr[i], sTypeSymbol); */
+ VALUE tag = rb_ivar_get(ptr[i], SYM2ID(sTagSymbol));
+ if (tag != Qnil) {
+ VALUE val;
+ val = s_RubyDialogItem_Attr(ptr[i], sValueSymbol);
+ rb_hash_aset(retval, tag, val);
+ }
+ }
+ rb_hash_aset(retval, ID2SYM(rb_intern("status")), INT2NUM(flag));
+ }
+ rb_iv_set(self, "_retval", retval);
+ RubyDialogCallback_endModal(s_RubyDialog_GetController(self), (flag ? 1 : 0));
+ return Qnil;
+}
+
+/*
+ * call-seq:
* action(item)
*
* Do the default action for the dialog item. The item is given as the argument.
return 1;
}
-/* Action for dialog items.
- Get the item number, and call "action" method of the RubyDialog object with
- the item number (integer) as the argument. The default "action" method is
- defined as s_RubyDialog_action. */
-void
-RubyDialog_doItemAction(RubyValue self, RDItem *ip)
+static VALUE
+s_RubyDialog_doItemAction(VALUE val)
{
- int status;
- VALUE ival, itval;
- RubyDialog *dref = s_RubyDialog_GetController((VALUE)self);
- VALUE items = rb_iv_get(((VALUE)self), "_items");
+ void **vp = (void **)val;
+ VALUE self = (VALUE)vp[0];
+ RDItem *ip = (RDItem *)vp[1];
+ VALUE ival, itval, actval;
+ RubyDialog *dref = s_RubyDialog_GetController(self);
+ VALUE items = rb_iv_get(self, "_items");
int nitems = RARRAY_LEN(items);
int idx = RubyDialogCallback_indexOfItem(dref, ip);
if (idx < 0)
- return;
+ return Qnil;
ival = INT2NUM(idx);
- itval = s_RubyDialog_ItemAtIndex((VALUE)self, idx);
-
+ itval = s_RubyDialog_ItemAtIndex(self, ival);
+
/* Handle radio group */
{
VALUE gval = s_RubyDialogItem_Attr(itval, sRadioGroupSymbol);
}
}
- Ruby_funcall2_protect((VALUE)self, rb_intern("action"), 1, &itval, &status);
+ /* If the item has the "action" attribute, call it */
+ actval = s_RubyDialogItem_Attr(itval, sActionSymbol);
+ if (actval != Qnil) {
+ if (TYPE(actval) == T_SYMBOL)
+ rb_funcall(self, SYM2ID(actval), 1, itval);
+ else
+ rb_funcall(actval, rb_intern("call"), 1, itval);
+ } else if (rb_respond_to(itval, SYM2ID(sActionSymbol))) {
+ /* If "action" method is defined, then call it without arguments */
+ rb_funcall(itval, SYM2ID(sActionSymbol), 0);
+ } else {
+ /* Default action (only for default buttons) */
+ if (idx == 0 || idx == 1)
+ s_RubyDialog_EndModal(1, &itval, self);
+ }
+ return Qnil;
+}
+
+/* Action for dialog items.
+ Get the item number, and call "action" method of the RubyDialog object with
+ the item number (integer) as the argument. The default "action" method is
+ defined as s_RubyDialog_action. */
+void
+RubyDialog_doItemAction(RubyValue self, RDItem *ip)
+{
+ int status;
+ void *vp[2];
+ vp[0] = (void *)self;
+ vp[1] = ip;
+ rb_protect(s_RubyDialog_doItemAction, (VALUE)vp, &status);
if (status != 0)
Molby_showError(status);
}
rb_define_private_method(rb_cDialog, "initialize", s_RubyDialog_Initialize, -1);
rb_define_method(rb_cDialog, "run", s_RubyDialog_Run, 0);
rb_define_method(rb_cDialog, "item", s_RubyDialog_Item, -1);
+ rb_define_method(rb_cDialog, "item_at_index", s_RubyDialog_ItemAtIndex, 1);
+ rb_define_method(rb_cDialog, "item_with_tag", s_RubyDialog_ItemWithTag, 1);
rb_define_method(rb_cDialog, "layout", s_RubyDialog_Layout, -1);
rb_define_method(rb_cDialog, "_items", s_RubyDialog_Items, 0);
rb_define_method(rb_cDialog, "nitems", s_RubyDialog_Nitems, 0);
rb_define_method(rb_cDialog, "each_item", s_RubyDialog_EachItem, 0);
rb_define_method(rb_cDialog, "set_attr", s_RubyDialog_SetAttr, 2);
rb_define_method(rb_cDialog, "attr", s_RubyDialog_Attr, 2);
- rb_define_method(rb_cDialog, "radio_group", s_RubyDialog_RadioGroup, 1);
+ rb_define_method(rb_cDialog, "radio_group", s_RubyDialog_RadioGroup, -2);
rb_define_method(rb_cDialog, "action", s_RubyDialog_Action, 1);
+ rb_define_method(rb_cDialog, "end_modal", s_RubyDialog_EndModal, -1);
rb_define_singleton_method(rb_cDialog, "save_panel", s_RubyDialog_SavePanel, -1);
rb_define_singleton_method(rb_cDialog, "open_panel", s_RubyDialog_OpenPanel, -1);
item(:text, :title=>"New residue name/number\n(like \"RES.1\")\nfor atoms #{atoms}"),
item(:textfield, :width=>120, :tag=>"residue"))
}
- if hash
+ if hash[:status] == 0
residue = hash["residue"]
assign_residue(sel, residue)
end
item(:text, :title=>"Offset residue number:\nfor atoms #{atoms}"),
item(:textfield, :width=>120, :tag=>"offset"))
}
- if hash
+ if hash[:status] == 0
offset = hash["offset"].to_i
offset_residue(sel, offset)
end
layout(1,
item(:text, :title=>"Create GAMESS input with LANL2DZ effective core potentials"))
}
- if hash
+ if hash[:status] == 0
fname = File.basename(self.path, ".*") + ".inp"
fname = Dialog.save_panel(nil, self.dir, fname)
if fname
item(:textfield, :width=>100, :height=>20, :tag=>"stepy", :value=>grid[5].to_s),
item(:textfield, :width=>100, :height=>20, :tag=>"stepz", :value=>grid[6].to_s)))
}
- if hash
+ if hash[:status] == 0
origin = Vector3D[hash["originx"], hash["originy"], hash["originz"]]
dx = hash["deltax"]
dy = hash["deltay"]
def Molecule.cmd_load_remote(mol) # mol is not used
hash = Dialog.run {
- def action(item1)
- n = item1[:index]
- if n == 0 || n == 1
- self.each_item { |item2|
- if (type = item2[:type]) == :textfield || type == :textview
- val = item2[:value]
- tag = item2[:tag]
- set_global_settings("load_remote.#{tag}", val)
- end
- }
- end
- if n == 0 # OK
+ def button_action(it) # Action for OK and Cancel buttons
+ if it[:index] == 0 # OK
local = File.expand_path(value("local"))
if value("local") != ""
# Check whether the local file already exists
hash = Dialog.run {
layout(1, item(:text, :title=>msg, :width=>240, :height=>60))
}
- return if !hash # No call of super -> dialog is not dismissed
+ return if hash[:status] != 0 # No call of super -> dialog is not dismissed
end
end
- elsif n != 0 && n != 1
- if value("host") != "" && value("directory") != "" && value("sfile") != ""
- set_attr(0, :enabled=>true)
- else
- set_attr(0, :enabled=>false)
- end
end
- super
+ end_modal(it)
+ end
+ def text_action(it)
+ if value("host") != "" && value("directory") != "" && value("sfile") != ""
+ set_attr(0, :enabled=>true)
+ else
+ set_attr(0, :enabled=>false)
+ end
end
layout(2,
item(:text, :title=>"Remote host"),
- item(:textfield, :width=>280, :height=>20, :tag=>"host"),
+ item(:textfield, :width=>280, :height=>20, :tag=>"host", :action=>:text_action),
item(:text, :title=>"Directory"),
- item(:textfield, :width=>280, :height=>20, :tag=>"directory"),
+ item(:textfield, :width=>280, :height=>20, :tag=>"directory", :action=>:text_action),
item(:text, :title=>"Structure File"),
- item(:textfield, :width=>280, :height=>20, :tag=>"sfile"),
+ item(:textfield, :width=>280, :height=>20, :tag=>"sfile", :action=>:text_action),
item(:text, :title=>"Coordinate File"),
item(:textfield, :width=>280, :height=>20, :tag=>"cfile"),
item(:text, :title=>"File List"),
item(:textview, :width=>280, :height=>80, :tag=>"list", :editable=>false),
nil,
[ item(:button, :title=>"Update",
- :action=>proc { |item1|
+ :action=>proc { |it|
list = Dialog.list_remote_files(value("host"), value("directory"))
set_value("list", list)
}
item(:textfield, :width=>280, :height=>20, :tag=>"local"),
nil,
[ item(:button, :title=>"Choose...",
- :action=>proc { |item1|
+ :action=>proc { |it|
dir = Dialog.open_panel(nil, nil, nil, true)
if dir
set_value("local", dir)
), {:align=>:right} ]
# layout(1, 2, 1, 0)
)
+ set_attr(0, :action=>:button_action)
+ set_attr(1, :action=>:button_action)
set_attr(0, :enabled=>false)
self.each_item { |it|
tag = it[:tag]
end
}
}
- if hash
+ hash.each_pair { |key, value|
+ next if key == :status
+ set_global_settings("load_remote.#{key}", value)
+ }
+ if hash[:status] == 0
sfile = hash["sfile"]
cfile = hash["cfile"]
host = hash["host"]
item(:text, :title=>"Step"),
item(:textfield, :width=>120, :tag=>"step", :value=>"0"))
}
- if hash
+ if hash[:status] == 0
sframe = Integer(hash["start"])
eframe = Integer(hash["end"])
step = Integer(hash["step"])
item(:text, :title=>"Exclusion limit distance:"),
item(:textfield, :width=>"120", :tag=>"limit", :value=>"3.0"))
}
- if hash
+ if hash[:status] == 0
solvate(solv[hash["solvent"]], [hash["x"], hash["y"], hash["z"]], hash["limit"])
end
end
item(:text, :title=>"Number of graphite rings for each direction:\n(0 to suppress display)"),
item(:textfield, :width=>120, :tag=>"graphite", :value=>n.to_s))
}
- if hash
+ if hash[:status] == 0
self.show_graphite(hash["graphite"])
end
end
def set_value(tag, value)
set_attr(tag, :value=>value)
+ value
end
end
"secondary_basis"=>8, "esp"=>0}
hash = Dialog.run("GAMESS Export") {
- def action(item1)
- n = item1[:index]
- if n == 0 || n == 1
- each_item { |item2|
- tag = item2[:tag]
- if tag
- set_global_settings("gamess.#{tag}", item2[:value])
- end
- }
- end
- super
- end
layout(4,
item(:text, :title=>"SCF type"),
item(:popup, :subitems=>["RHF", "ROHF", "UHF"], :tag=>"scftype"),
item(:textfield, :width=>80, :tag=>"mult"),
item(:checkbox, :title=>"Use DFT", :tag=>"dft",
- :action=>proc { |item1| set_attr("dfttype", :enabled=>(item1[:value] != 0)) } ),
+ :action=>proc { |it| set_attr("dfttype", :enabled=>(it[:value] != 0)) } ),
-1,
item(:text, :title=>"DFT type"),
item(:popup, :subitems=>dft_desc, :tag=>"dfttype"),
-1, -1,
item(:checkbox, :title=>"Use secondary basis set", :tag=>"use_secondary_basis",
- :action=>proc { |item1|
- flag = (item1[:value] != 0)
+ :action=>proc { |it|
+ flag = (it[:value] != 0)
set_attr("secondary_elements", :enabled=>flag)
set_attr("secondary_basis", :enabled=>flag)
}),
set_attr("secondary_basis", :enabled=>(values["use_secondary_basis"] == 1))
set_attr("dfttype", :enabled=>(values["dft"] == 1))
}
- if hash
+ hash.each_pair { |key, value|
+ next if key == :status
+ set_global_settings("gamess.#{key}", value)
+ }
+ if hash[:status] == 0
# Specify basis by internal keys
hash["basis"] = bset_internal[hash["basis"]]
hash["secondary_basis"] = bset_internal[hash["secondary_basis"]]
items.push(item(:text, :title=>k.to_s))
it = item(:textfield, :width=>120, :value=>arena[k].to_s)
if enabled
- set_attr(it, :tag=>k)
+ it[:tag] = k
else
- set_attr(it, :enabled=>false)
+ it[:enabled] = false
end
items.push(it)
}
layout(4, *items)
}
- if hash
+ if hash[:status] == 0
hash.keys.each { |k|
- next if read_only.include?(k)
+ next if k == :status || read_only.include?(k)
arena[k] = hash[k]
}
# arena.prepare
items.push item(:text, :title=>"Log file")
items.push item(:textfield, :width=>120, :value=>(arena.log_file || ""), :tag=>"log_file")
items.push item(:button, :title=>"Advanced...",
- :action=>proc { |item1|
+ :action=>proc { |it|
if mol.cmd_md_sub
if !minimize
set_value("timestep", arena[:timestep].to_s)
layout(2, *items)
}
dirstr = (self.dir || document_home)
- if hash
+ status = hash[:status]
+ if status == 0
arena[:log_file] = hash[:log_file]
end
[:log_file, :coord_file, :vel_file, :force_file, :debug_file].each { |k|
- if hash
+ if status == 0
s = arena[k]
if s != nil && s != ""
arena[k] = dirstr + "/" + s
arena[k] = files_save[k]
end
}
- if !hash
+ if status != 0
return -1
end
if !minimize
@mol.set_box(ax, bx, cx, ox)
return @mol
end
- def action(item1)
- if item1[:index] == 0
- if !set_box_value(item1)
- return # Cannot set box: dialog is not dismissed
- end
- end
- super
- end
+# def action(item1)
+# if item1[:index] == 0
+# if !set_box_value(item1)
+# return # Cannot set box: dialog is not dismissed
+# end
+# end
+# super
+# end
box = @mol.box
layout(4,
item(:text, :title=>"Unit cell:"),
item(:button, :title=>"Set", :action=>:set_box_value),
item(:text, :title=>"(Ruby expressions are allowed as the values)"),
-1, -1)
+ set_attr(0, :action=>proc { |it| set_box_value(it) && end_modal(it) })
}
end
mol = self
hash = Dialog.run("Show Periodic Image") {
@mol = mol
- def set_periodic_image(n)
+ def set_periodic_image(it)
a = []
["amin", "amax", "bmin", "bmax", "cmin", "cmax"].each_with_index { |k, i|
s = value(k)
}
@mol.show_periodic_image(a)
end
- def action(item1)
- if item1[:index] == 0
- set_periodic_image(item1)
- end
- super
- end
pimage = @mol.show_periodic_image
layout(4,
item(:text, :title=>"Show Periodic Image:"),
item(:text, :title=>"to"),
item(:textfield, :width=>80, :tag=>"cmax", :value=>pimage[5].to_s),
item(:button, :title=>"Set", :action=>:set_periodic_image))
+ set_attr(0, :action=>proc { |it| set_periodic_image(it); end_modal(it) } )
}
end
item(:text, :title=>"Fluctuate cell orientation"),
item(:textfield, :width=>100, :tag=>"orient", :value=>arena.pressure_fluctuate_cell_orientation.to_s))
}
- if hash
+ if hash[:status] == 0
arena.pressure_freq = hash["freq"]
arena.pressure_coupling = hash["coupling"]
arena.pressure = [hash["pa"], hash["pb"], hash["pc"]]
def valid_antechamber_dir(s)
FileTest.exist?(s + "/" + @toolname)
end
- def action(item1)
- n = item1[:index]
- if n == 4
- if valid_antechamber_dir(item1[:value])
- set_attr(0, :enabled=>true)
- end
- elsif n == 0 || n == 1
- # Settings are stored in the global settings (even if Cancel is pressed)
- self.each_item { |item2|
- if (tag = item2[:tag])
- value = item2[:value]
- v = [["log_none", "none"], ["log_error_only", "error_only"], ["log_keep_latest", "latest"], ["log_all", "all"]].assoc(tag)
- if v
- next if value != 1
- tag = "log_level"
- value = v[1]
- end
- set_global_settings("antechamber.#{tag}", value)
- end
- }
- end
- super
- end
layout(2,
-=begin
- item(:text, :title=>"Ambertools directory:"),
- [ item(:button, :title=>"Choose...",
- :action=>proc { |n|
- # print "action method called\n"
- dir = Dialog.open_panel(nil, nil, nil, true)
- if dir
- if valid_antechamber_dir(dir)
- set_value("ante_dir", dir)
- set_attr(0, :enabled=>true)
- else
- Dialog.run {
- layout(1,
- item(:text, :title=>"Cannot find #{tool} in #{dir}."))
- }
- set_attr(0, :enabled=>false)
- end
- end
- }
- ), {:align=>:right} ],
- item(:textfield, :width=>360, :height=>40, :tag=>"ante_dir", :value=>ante_dir),
- -1,
-=end
- item(:checkbox, :title=>"Optimize structure and calculate charges (may be slow)", :tag=>"calc_charge", :value=>(get_global_settings("antechamber.calc_charge") || 0),
- :action=>proc { |item1| set_attr("nc", :enabled=>(item1[:value] != 0)) } ),
+ item(:checkbox, :title=>"Optimize structure and calculate charges (may be slow)", :tag=>"calc_charge",
+ :value=>(get_global_settings("antechamber.calc_charge") || 0),
+ :action=>proc { |it| set_attr("nc", :enabled=>(it[:value] != 0)) } ),
-1,
item(:text, :title=>" Net Molecular Charge:"),
item(:textfield, :width=>"80", :tag=>"nc", :value=>(get_global_settings("antechamber.nc") || "0")),
- item(:checkbox, :title=>"Use the residue information", :tag=>"use_residue", :value=>(get_global_settings("antechamber.use_residue") || 0)),
+ item(:checkbox, :title=>"Use the residue information", :tag=>"use_residue",
+ :value=>(get_global_settings("antechamber.use_residue") || 0),
+ :action=>proc { |it| valid_antechamber_dir(it[:value]) && set_attr(0, :enabled=>true) } ),
-1,
item(:line),
-1,
item(:text, :title=>"Log directory:"),
[ item(:button, :title=>"Choose...",
- :action=>proc { |item1|
+ :action=>proc { |it|
dir = Dialog.open_panel(nil, nil, nil, true)
if dir
set_value("log_dir", dir)
)
set_attr("nc", :enabled=>(attr("calc_charge", :value) == "1"))
}
+ hash.each_pair { |key, value|
+ next if key == :status
+ v = [["log_none", "none"], ["log_error_only", "error_only"], ["log_keep_latest", "latest"], ["log_all", "all"]].assoc(key)
+ if v
+ next if value != 1
+ tag = "log_level"
+ value = v[1]
+ end
+ set_global_settings("antechamber.#{tag}", value)
+ }
+
# The hash values are set in the action() method
# print "retval = #{hash ? 1 : 0}\n"
- return (hash ? 1 : 0)
+ return (hash[:status] == 0 ? 1 : 0)
end
def create_ante_log_dir(name, key)
layout(1,
item(:text, :title=>"Step 1:\nCreate GAMESS input for ESP calculation"),
[item(:button, :title=>"Create GAMESS Input...",
- :action=>proc { |item1|
+ :action=>proc { |it|
esp_save = get_global_settings("gamess.esp")
set_global_settings("gamess.esp", 1)
mol.cmd_create_gamess_input
item(:line),
item(:text, :title=>"Step 2:\nImport GAMESS .dat file"),
[item(:button, :title=>"Import GAMESS dat...",
- :action=>proc { |item1|
+ :action=>proc { |it|
fname = Dialog.open_panel("Select GAMESS .dat file", nil, "*.dat")
if fname
errmsg = nil
item(:line),
item(:text, :title=>"Step 3:\nRun RESP for charge fitting"),
[item(:button, :title=>"Run RESP...", :tag=>"resp",
- :action=>proc { |item1|
+ :action=>proc { |it|
if mol.cmd_run_resp
if get_global_settings("antechamber.log_level") == "latest"
mol.clean_ante_log_dir(Integer(get_global_settings("antechamber.log_keep_number")))
end
- action(item(0))
+ end_modal(0)
end
}),
{:align=>:right}],
item(:line),
- [item(:button, :title=>"Close", :action=>proc { |item1| action(item(1)) }),
+ [item(:button, :title=>"Close", :action=>proc { |it| end_modal(1) }),
{:align=>:center}]
)
if mol.nelpots == 0
)
)
}
- if hash
+ if hash[:status] == 0
pref = pen.lookup(hash["types"], :create, :local, :missing, :nobasetype, :nowildcard)
raise "Cannot create new #{ptype} parameter" if !pref
k.each { |key| pref.set_attr(key, hash[key]) }
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