During GAMESS optimization, avoid displaying the same NSERCH line over.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@368 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/Scripts/gamess.rb b/Scripts/gamess.rb
index 282609e..c00f9bc 100755 (executable)
--- a/Scripts/gamess.rb
+++ b/Scripts/gamess.rb
@@ -392,6 +392,7 @@ class Molecule
                          dummy, n, grad = line.match(/NSERCH:[^0-9]*([0-9]+).*GRAD[^0-9]*([-.0-9]+)/).to_a
                          mol.show_text("Search: #{n}\nGradient: #{grad}")
                        end
+                       last_i = i
           elsif nserch > 0 && line =~ /ddikick\.x/
             last_i = -1
             break

diff --git a/memo.txt b/memo.txt
index c800197..990a123 100755 (executable)
--- a/memo.txt
+++ b/memo.txt
@@ -521,3 +521,8 @@ ChangeLog
 - Building verlet list was reworked to implement complete search of the periodic lattice points. Still in progress.
 - Symmetry operations from the CIF file were not read correctly for hexagonal system. Fixed.
 - Mac (only 10.6?): when the graphite display is on, the lighting of the molecule model looks strange. Fixed.
+
+2012.6.15.
+　Version 0.6.5 を公開したのだが、GAMESS の構造最適化中のコンソールメッセージが変。同じ NSERCH に対応する行が複数表示されてしまう。要修正。
+　理想的には、GAMESS も MM/MD と同じように実行中はいったん Molby に制御を戻して、表示を自由に変更できるようにするのがよい（編集は禁止）。さらに、複数の分子についてそれぞれ計算を走らせることも可能にできればなおよい。これはかなりの大改造が必要。
+