On importing frcmod, atom type with a single character (like "c") was not recognized...

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@92 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/Scripts/md.rb b/Scripts/md.rb
index fdb1fe6..e66b891 100755 (executable)
--- a/Scripts/md.rb
+++ b/Scripts/md.rb
@@ -534,21 +534,24 @@ class Molecule
                        name, weight = s.split
                        wtable[name] = Float(weight)
                  when 2
-                   types, k, r0, com = s.split(" ", 4)
+                   types = s[0..4]
+                       k, r0, com = s[5..-1].split(" ", 3)
                    pp = par.bonds.lookup(types, :local, :missing) || par.bonds.insert
                        pp.atom_types = types
                        pp.k = k
                        pp.r0 = r0
                        pp.comment = com
                  when 3
-                   types, k, a0, com = s.split(" ", 4)
+                   types = s[0..7]
+                       k, a0, com = s[8..-1].split(" ", 3)
                        pp = par.angles.lookup(types, :local, :missing) || par.angles.insert
                        pp.atom_types = types
                        pp.k = k
                        pp.a0 = a0
                        pp.comment = com
                  when 4
-                   types, n, k, phi0, period, com = s.split(" ", 6)
+                   types = s[0..10]
+                       n, k, phi0, period, com = s[11..-1].split(" ", 5)
                        pp = par.dihedrals.lookup(types, :local, :missing) || par.dihedrals.insert
                        pp.atom_types = types
                        pp.mult = 1
@@ -557,7 +560,8 @@ class Molecule
                        pp.period = Float(period).round
                        pp.comment = com
                  when 5
-                   types, k, phi0, period, com = s.split(" ", 5)
+                   types = s[0..10]
+                   k, phi0, period, com = s[11..-1].split(" ", 4)
                        pp = par.impropers.lookup(types, :local, :missing) || par.impropers.insert
                        pp.atom_types = types
                        pp.mult = 1