CIF import may fail when _geom_bond_site_symmetry_1 field is missing. Fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@187 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/Scripts/loadsave.rb b/Scripts/loadsave.rb
index f2d8920..7281f62 100755 (executable)
--- a/Scripts/loadsave.rb
+++ b/Scripts/loadsave.rb
@@ -803,8 +803,8 @@ end_of_header
                        data.each { |d|
                          n1 = d[hlabel["_geom_bond_atom_site_label_1"]]
                          n2 = d[hlabel["_geom_bond_atom_site_label_2"]]
-                         sym1 = d[hlabel["_geom_bond_site_symmetry_1"]]
-                         sym2 = d[hlabel["_geom_bond_site_symmetry_2"]]
+                         sym1 = d[hlabel["_geom_bond_site_symmetry_1"]] || "."
+                         sym2 = d[hlabel["_geom_bond_site_symmetry_2"]] || "."
                          if sym1 != "." || sym2 != "."
                            exbonds.push([n1, n2, sym1, sym2])
                          else
@@ -858,8 +858,15 @@ end_of_header
                                  (2..3).each { |i|
                                    if ex[i] == "."
                                          ex[i] = ex[i - 2]    #  No expansion
-                                       elsif ex[i] =~ /(\d+)_(\d)(\d)(\d)/
+                                         symop = nil
+                                       elsif (ex[i] =~ /(\d+)_(\d)(\d)(\d)/) || (ex[i] =~ /(\d+) +(\d)(\d)(\d)/)
                                  symop = [Integer($1) - 1, Integer($2) - 5, Integer($3) - 5, Integer($4) - 5, ex[i - 2]]
+                                       elsif (ex[i] =~ /^(\d+)$/)
+                                         symop = [Integer($1) - 1, 0, 0, 0, ex[i - 2]]
+                                       else
+                                         raise "unrecognizable symmetry operation: #{ex[i]}"
+                                       end
+                                       if symop
                                          if debug; puts "  symop = #{symop.inspect}"; end
                                          ap = self.atoms.find { |ap| (s = ap.symop) != nil && s === symop }
                                          if ap
@@ -878,8 +885,6 @@ end_of_header
                                            ap = self.atoms.find { |ap| (s = ap.symop) != nil && s === symop }
                                                ex[i] = ap.index
                                          end
-                                       else
-                                         raise "unrecognizable symmetry operation: #{ex[i]}"
                                        end
                                  }
                                  if debug; puts "  creating bond #{ex[2]} - #{ex[3]}"; end

diff --git a/xcode-build/Molby.xcodeproj/project.pbxproj b/xcode-build/Molby.xcodeproj/project.pbxproj
index d40be73..b7df3a3 100755 (executable)
--- a/xcode-build/Molby.xcodeproj/project.pbxproj
+++ b/xcode-build/Molby.xcodeproj/project.pbxproj
@@ -449,7 +449,14 @@
                        isa = PBXProject;
                        buildConfigurationList = C01FCF4E08A954540054247B /* Build configuration list for PBXProject "Molby" */;
                        compatibilityVersion = "Xcode 2.4";
+                       developmentRegion = English;
                        hasScannedForEncodings = 1;
+                       knownRegions = (
+                               English,
+                               Japanese,
+                               French,
+                               German,
+                       );
                        mainGroup = 29B97314FDCFA39411CA2CEA /* MyWxOpenGLDoc2 */;
                        projectDirPath = "";
                        projectRoot = "";
@@ -586,8 +593,10 @@
                                GCC_DEBUGGING_SYMBOLS = full;
                                GCC_DYNAMIC_NO_PIC = NO;
                                GCC_ENABLE_FIX_AND_CONTINUE = NO;
+                               GCC_INLINES_ARE_PRIVATE_EXTERN = NO;
                                GCC_MODEL_TUNING = G5;
                                GCC_OPTIMIZATION_LEVEL = 0;
+                               GCC_SYMBOLS_PRIVATE_EXTERN = NO;
                                GCC_VERSION = 4.0;
                                HEADER_SEARCH_PATHS = (
                                        "$(HOME)/Development/wxMac/include",
@@ -632,11 +641,15 @@
                C01FCF4C08A954540054247B /* Release */ = {
                        isa = XCBuildConfiguration;
                        buildSettings = {
-                               ARCHS = "$(ARCHS_STANDARD_32_BIT_PRE_XCODE_3_1)";
-                               ARCHS_STANDARD_32_BIT_PRE_XCODE_3_1 = "ppc i386";
+                               ARCHS = (
+                                       i386,
+                                       ppc,
+                               );
                                COPY_PHASE_STRIP = NO;
                                GCC_GENERATE_DEBUGGING_SYMBOLS = YES;
+                               GCC_INLINES_ARE_PRIVATE_EXTERN = NO;
                                GCC_MODEL_TUNING = G5;
+                               GCC_SYMBOLS_PRIVATE_EXTERN = NO;
                                GCC_VERSION = 4.0;
                                HEADER_SEARCH_PATHS = (
                                        "$(HOME)/Development/wxMac/include",
@@ -716,8 +729,10 @@
                                GCC_DEBUGGING_SYMBOLS = full;
                                GCC_DYNAMIC_NO_PIC = NO;
                                GCC_ENABLE_FIX_AND_CONTINUE = NO;
+                               GCC_INLINES_ARE_PRIVATE_EXTERN = NO;
                                GCC_MODEL_TUNING = G5;
                                GCC_OPTIMIZATION_LEVEL = 0;
+                               GCC_SYMBOLS_PRIVATE_EXTERN = NO;
                                GCC_VERSION = 4.0;
                                HEADER_SEARCH_PATHS = (
                                        "$(HOME)/Development/wxMac/include",