Show MO Surface dialog is updated (hopefully improved)

[molby/Molby.git] / Scripts / commands.rb

diff --git a/Scripts/commands.rb b/Scripts/commands.rb
index db841f5..882e863 100755 (executable)
--- a/Scripts/commands.rb
+++ b/Scripts/commands.rb
@@ -233,7 +233,7 @@ class Molecule
            beta = nil
          end
          i = (beta ? 2 : 1)
-         mo_menu = []  #  Create later
+         mo_menu = ["1000 (-00.00000000)"]  #  Dummy entry; create later
          tabvals = []
          coeffs = nil
          a_idx_old = -1
@@ -265,15 +265,34 @@ class Molecule
          h = {"mo"=>nil, "color"=>nil, "opacity"=>nil, "threshold"=>nil, "expand"=>nil, "grid"=>nil}
          should_update = true
          on_action = lambda { |it|
-           should_update = false
-           h.each_key { |key|
-                 val = value(key)
-                 if val && h[key] != val
-                   should_update = true
-                   break
-                 end
-               }
-               item_with_tag("update")[:enabled] = should_update
+           tag = it[:tag]
+               value = it[:value]
+               if tag == "color" || tag == "opacity"
+                 opac = value("opacity").to_f
+                 opac = 0.0 if opac < 0.0
+                 opac = 1.0 if opac > 1.0
+                 col = value("color")
+                 color = coltable[col] + [opac]
+                 color0 = [1,1,1,opac]
+                 mol.set_surface_attr(:color=>color, :color0=>color0)
+                 h[tag] = value
+               elsif tag == "threshold"
+             thres = it[:value].to_f
+                 thres = 0.001 if thres >= 0.0 && thres < 0.001
+                 thres = -0.001 if thres <= 0.0 && thres > -0.001
+                 mol.set_surface_attr(:thres=>thres)
+                 h[tag] = value
+               else
+             should_update = false
+             h.each_key { |key|
+                   val = value(key)
+                   if val && h[key] != val
+                     should_update = true
+                     break
+                   end
+                 }
+                 item_with_tag("update")[:enabled] = should_update
+               end
          }
          on_mo_action = lambda { |it|
            mo = it[:value]
@@ -304,7 +323,7 @@ class Molecule
                        i1 = n
                        i2 = 1
                        c1 = ""
-                       c2 = (i1 >= alpha ? "*" : "")
+                       c2 = (i1 > alpha ? "*" : "")
                      end
                      en = mol.get_mo_energy(i1 + (i2 == 0 ? ncomps : 0))
                      sprintf("%d%s%s (%.8f)", i1, c1, c2, en)
@@ -326,7 +345,10 @@ class Molecule
                  h[key] = value(key)
                }
                opac = h["opacity"].to_f
+               opac = 0.0 if opac < 0.0
+               opac = 1.0 if opac > 1.0
                color = coltable[h["color"]] + [opac]
+               color0 = [1, 1, 1, opac]
                thres = h["threshold"].to_f
                thres = 0.001 if thres >= 0.0 && thres < 0.001
                thres = -0.001 if thres <= 0.0 && thres > -0.001
@@ -343,7 +365,7 @@ class Molecule
                  idx = 0
                  mol.set_mo_coefficients(0, 0.0, coeffs)
                end
-               mol.create_surface(idx, :npoints=>grid, :color=>color, :thres=>thres, :expand=>expand)
+               mol.create_surface(idx, :npoints=>grid, :color=>color, :thres=>thres, :expand=>expand, :color0=>color0)
                on_action.call(it)
          }
          layout(1,