DRC log from GAMESS can be imported now

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@560 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/Scripts/gamess.rb b/Scripts/gamess.rb
index b989a07..e875fc5 100755 (executable)
--- a/Scripts/gamess.rb
+++ b/Scripts/gamess.rb
@@ -420,6 +420,7 @@ class Molecule
        lineno = 0
     last_line = ""
     search_mode = 0
+       nserch = -1
        rflag = 0
        ne_alpha = ne_beta = 0
        mo_count = 0
@@ -483,7 +484,6 @@ class Molecule
         size = fplog.tell
         last_i = nil
         i = 0
-        nserch = -1
         while i < lines.count
           line = lines[i]
           if line =~ /GEOMETRY SEARCH POINT NSERCH= *(\d+)/
@@ -491,6 +491,10 @@ class Molecule
             last_i = i
                        search_mode = 1
                        energy = nil
+                 elsif line =~ /START OF DRC CALCULATION/
+                   search_mode = 3
+                       nserch = 1
+                       energy = nil
                  elsif line =~ /CONSTRAINED OPTIMIZATION POINT/
                    search_mode = 2
                        energy = nil
@@ -600,11 +604,15 @@ class Molecule
           elsif nserch > 0 && line =~ /ddikick\.x/
             last_i = -1
             break
-          elsif mol && nserch > 0 && line =~ /COORDINATES OF ALL ATOMS/
-            #  There should be (natoms + 2) lines
-            if i + mol.natoms + 3 <= lines.count
+          elsif mol && nserch > 0 && (line =~ /COORDINATES OF ALL ATOMS/ || line =~ /COORDINATES \(IN ANGSTROM\) FOR \$DATA GROUP ARE/)
+            #  There should be (natoms) lines
+                       if line =~ /COORDINATES OF ALL ATOMS/
+                         #  Skip header lines
+                         i += 2
+                   end
+            if i + mol.natoms + 1 <= lines.count
               coords = []
-              (i + 3...i + 3 + mol.natoms).each { |j|
+              (i + 1...i + 1 + mol.natoms).each { |j|
                 name, charge, x, y, z = lines[j].split
                 coords.push(Vector3D[x.to_f, y.to_f, z.to_f])
               }
@@ -613,7 +621,7 @@ class Molecule
                            mol.set_property("energy", energy)
                          end
               mol.display
-              last_i = i + mol.natoms + 2
+              last_i = i + mol.natoms
               i = last_i   #  Skip the processed lines
             end
           end

diff --git a/Scripts/loadsave.rb b/Scripts/loadsave.rb
index 06c7632..44c6e78 100755 (executable)
--- a/Scripts/loadsave.rb
+++ b/Scripts/loadsave.rb
@@ -264,23 +264,26 @@ class Molecule
                                break
                        end
                        line.chomp!
-                       if line =~ /ATOM\s+ATOMIC\s+COORDINATES/ || line =~ /COORDINATES OF ALL ATOMS ARE/
+                       if line =~ /ATOM\s+ATOMIC\s+COORDINATES/ || line =~ /COORDINATES OF ALL ATOMS ARE/ || line =~ /COORDINATES \(IN ANGSTROM\) FOR \$DATA GROUP ARE/
                                set_progress_message(mes + "\nReading atomic coordinates...")
                                if line =~ /ATOMIC/
                                  first_line = true
                                  if !new_unit
                                    next   #  Skip initial atomic coordinates unless loading into an empty molecule
                                  end
+                                 line = fp.gets  #  Skip one line
                                else
                                  first_line = false
                                  nsearch += 1
+                                 if line =~ /COORDINATES OF ALL ATOMS ARE/
+                                   line = fp.gets  #  Skip one line
+                             end
                                end
-                               line = fp.gets    #  Skip one line
                                n = 0
                                coords = []
                                names = []
                                while (line = fp.gets) != nil
-                                       break if line =~ /^\s*$/ || line =~ /END OF ONE/
+                                       break if line =~ /^\s*$/ || line =~ /END OF ONE/ || line =~ /\$END/
                                        next if line =~ /-----/
                                        name, charge, x, y, z = line.split
                                        v = Vector3D[x, y, z]