| リビジョン | 8fb12016149992f705a60d85c779a11195b3d4d1 (tree) |
|---|---|
| 日時 | 2014-03-23 23:48:56 |
| 作者 | toshinagata1964 <toshinagata1964@a2be...> |
| コミッター | toshinagata1964 |
mopac6 is no longer bundled.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@487 a2be9bc6-48de-4e38-9406-05402d4bc13c
Makefile (diff) Scripts/mopac6.rb (diff) xcode-build/Molby.xcodeproj/project.pbxproj (diff)| @@ -76,9 +76,6 @@ $(DESTPREFIX) : | ||
| 76 | 76 | amber11 : ../amber11/src/antechamber/*.[ch] ../amber11/src/sqm/*.f ../amber11/src/config.h |
| 77 | 77 | make -f ../Makefile_amber11 |
| 78 | 78 | |
| 79 | -mopac/mopac606$(EXE_SUFFIX) : | |
| 80 | - make -f ../Makefile_mopac606_nbo | |
| 81 | - | |
| 82 | 79 | ortep3/ortep3$(EXE_SUFFIX) : |
| 83 | 80 | make -f ../Makefile_ortep3 |
| 84 | 81 |
| @@ -140,7 +137,7 @@ endif | ||
| 140 | 137 | $(CC) -c buildInfo.c -o $(DESTPREFIX)/buildInfo.o $(CFLAGS) |
| 141 | 138 | $(CPP) -o $@ $(DESTOBJECTS) $(DESTPREFIX)/buildInfo.o $(CFLAGS) $(LDFLAGS) |
| 142 | 139 | |
| 143 | -$(DESTPREFIX)/$(PRODUCT) : $(DESTPREFIX)/$(EXECUTABLE) ../Scripts/*.rb amber11 mopac/mopac606$(EXE_SUFFIX) ortep3/ortep3$(EXE_SUFFIX) | |
| 140 | +$(DESTPREFIX)/$(PRODUCT) : $(DESTPREFIX)/$(EXECUTABLE) ../Scripts/*.rb amber11 ortep3/ortep3$(EXE_SUFFIX) | |
| 144 | 141 | ifeq ($(TARGET_PLATFORM),MAC) |
| 145 | 142 | rm -rf $(DESTPREFIX)/$(PRODUCT) |
| 146 | 143 | mkdir -p $(DESTPREFIX)/$(PRODUCT)/Contents/MacOS |
| @@ -149,7 +146,6 @@ ifeq ($(TARGET_PLATFORM),MAC) | ||
| 149 | 146 | echo -n "APPL????" > $(DESTPREFIX)/$(PRODUCT)/Contents/PkgInfo |
| 150 | 147 | cp -r ../Scripts $(DESTPREFIX)/$(PRODUCT)/Contents/Resources |
| 151 | 148 | cp -r amber11 $(DESTPREFIX)/$(PRODUCT)/Contents/Resources |
| 152 | - cp -r mopac $(DESTPREFIX)/$(PRODUCT)/Contents/Resources | |
| 153 | 149 | cp -r ortep3 $(DESTPREFIX)/$(PRODUCT)/Contents/Resources |
| 154 | 150 | mkdir -p $(DESTPREFIX)/$(PRODUCT)/Contents/Resources/Scripts/lib |
| 155 | 151 | for i in $(RUBY_EXTLIB); do cp $(RUBY_DIR)/lib/$$i $(DESTPREFIX)/$(PRODUCT)/Contents/Resources/Scripts/lib; done |
| @@ -162,7 +158,6 @@ ifeq ($(TARGET_PLATFORM),MSW) | ||
| 162 | 158 | cp `which mingwm10.dll` $(DESTPREFIX)/$(PRODUCT_DIR) |
| 163 | 159 | cp -r ../Scripts $(DESTPREFIX)/$(PRODUCT_DIR) |
| 164 | 160 | cp -r amber11 $(DESTPREFIX)/$(PRODUCT_DIR) |
| 165 | - cp -r mopac $(DESTPREFIX)/$(PRODUCT_DIR) | |
| 166 | 161 | cp -r ortep3 $(DESTPREFIX)/$(PRODUCT_DIR) |
| 167 | 162 | mkdir -p $(DESTPREFIX)/$(PRODUCT_DIR)/Scripts/lib |
| 168 | 163 | for i in $(RUBY_EXTLIB); do cp $(RUBY_DIR)/lib/$$i $(DESTPREFIX)/$(PRODUCT_DIR)/Scripts/lib; done |
| @@ -18,6 +18,7 @@ class Molecule | ||
| 18 | 18 | # Execute mopac6 |
| 19 | 19 | # inpname is the input file |
| 20 | 20 | # mol (optional) is the molecule from which the MOPAC input was built. |
| 21 | + # Currently not used (mopac6 is not bundled) | |
| 21 | 22 | def Molecule.execute_mopac(inpname, mol = nil) |
| 22 | 23 | |
| 23 | 24 | # MOPAC executable |
| @@ -138,14 +139,7 @@ class Molecule | ||
| 138 | 139 | layout(1, |
| 139 | 140 | item(:text, :title=>"MOPAC input"), |
| 140 | 141 | item(:textview, :width=>480, :height=>200, :tag=>"mopac_commands"), |
| 141 | - layout(2, | |
| 142 | - item(:text, :title=>"Action: "), | |
| 143 | - item(:radio, :title=>"Save only", :tag=>"save_only", :value=>1), | |
| 144 | - -1, | |
| 145 | - item(:radio, :title=>"Save and Run MOPAC", :tag=>"save_and_run") | |
| 146 | - ) | |
| 147 | 142 | ) |
| 148 | - radio_group("save_only", "save_and_run") | |
| 149 | 143 | item_with_tag("mopac_commands")[:font] = [:fixed, 10] |
| 150 | 144 | item_with_tag("mopac_commands")[:value] = mol.create_mopac |
| 151 | 145 | } |
| @@ -160,9 +154,6 @@ class Molecule | ||
| 160 | 154 | open(fname, "w") { |fp| |
| 161 | 155 | fp.write(mop) |
| 162 | 156 | } |
| 163 | - if h["save_and_run"] == 1 | |
| 164 | - Molecule.execute_mopac(fname, self) | |
| 165 | - end | |
| 166 | 157 | end |
| 167 | 158 | |
| 168 | 159 | end |
| @@ -76,7 +76,6 @@ | ||
| 76 | 76 | E4FC77BF183E4F3F0064FB2E /* Types.c in Sources */ = {isa = PBXBuildFile; fileRef = E4FC77A6183E4F3F0064FB2E /* Types.c */; }; |
| 77 | 77 | E4FC77D7183E4FFE0064FB2E /* Scripts in Resources */ = {isa = PBXBuildFile; fileRef = E4FC77D6183E4FFE0064FB2E /* Scripts */; }; |
| 78 | 78 | E4FC7802183E503E0064FB2E /* amber11 in Resources */ = {isa = PBXBuildFile; fileRef = E4FC77D8183E503E0064FB2E /* amber11 */; }; |
| 79 | - E4FC7809183E50710064FB2E /* mopac in Resources */ = {isa = PBXBuildFile; fileRef = E4FC7806183E50710064FB2E /* mopac */; }; | |
| 80 | 79 | E4FC7811183E50DC0064FB2E /* Accelerate.framework in Frameworks */ = {isa = PBXBuildFile; fileRef = E4FC7810183E50DC0064FB2E /* Accelerate.framework */; }; |
| 81 | 80 | E4FC7838183E50F00064FB2E /* AGL.framework in Frameworks */ = {isa = PBXBuildFile; fileRef = E4FC7837183E50F00064FB2E /* AGL.framework */; }; |
| 82 | 81 | E4FC784C183E51180064FB2E /* Carbon.framework in Frameworks */ = {isa = PBXBuildFile; fileRef = E4FC7845183E51180064FB2E /* Carbon.framework */; }; |
| @@ -187,7 +186,6 @@ | ||
| 187 | 186 | E4FC77D4183E4FF20064FB2E /* molby_icon.icns */ = {isa = PBXFileReference; lastKnownFileType = image.icns; name = molby_icon.icns; path = ../bitmaps/molby_icon.icns; sourceTree = SOURCE_ROOT; }; |
| 188 | 187 | E4FC77D6183E4FFE0064FB2E /* Scripts */ = {isa = PBXFileReference; lastKnownFileType = folder; name = Scripts; path = ../Scripts; sourceTree = SOURCE_ROOT; }; |
| 189 | 188 | E4FC77D8183E503E0064FB2E /* amber11 */ = {isa = PBXFileReference; lastKnownFileType = folder; path = amber11; sourceTree = SOURCE_ROOT; }; |
| 190 | - E4FC7806183E50710064FB2E /* mopac */ = {isa = PBXFileReference; lastKnownFileType = folder; path = mopac; sourceTree = SOURCE_ROOT; }; | |
| 191 | 189 | E4FC7810183E50DC0064FB2E /* Accelerate.framework */ = {isa = PBXFileReference; lastKnownFileType = wrapper.framework; name = Accelerate.framework; path = /System/Library/Frameworks/Accelerate.framework; sourceTree = "<absolute>"; }; |
| 192 | 190 | E4FC7837183E50F00064FB2E /* AGL.framework */ = {isa = PBXFileReference; lastKnownFileType = wrapper.framework; name = AGL.framework; path = /System/Library/Frameworks/AGL.framework; sourceTree = "<absolute>"; }; |
| 193 | 191 | E4FC7845183E51180064FB2E /* Carbon.framework */ = {isa = PBXFileReference; lastKnownFileType = wrapper.framework; name = Carbon.framework; path = /System/Library/Frameworks/Carbon.framework; sourceTree = "<absolute>"; }; |
| @@ -361,7 +359,6 @@ | ||
| 361 | 359 | E4FC77D4183E4FF20064FB2E /* molby_icon.icns */, |
| 362 | 360 | E4FC77D6183E4FFE0064FB2E /* Scripts */, |
| 363 | 361 | E4FC77D8183E503E0064FB2E /* amber11 */, |
| 364 | - E4FC7806183E50710064FB2E /* mopac */, | |
| 365 | 362 | E4ACACE418C6D32300F08B67 /* ortep3 */, |
| 366 | 363 | E4FC7C16183E54730064FB2E /* Molby-Info.plist */, |
| 367 | 364 | ); |
| @@ -515,7 +512,6 @@ | ||
| 515 | 512 | E4FC7F821840C22B0064FB2E /* molby_icon.icns in Resources */, |
| 516 | 513 | E4FC77D7183E4FFE0064FB2E /* Scripts in Resources */, |
| 517 | 514 | E4FC7802183E503E0064FB2E /* amber11 in Resources */, |
| 518 | - E4FC7809183E50710064FB2E /* mopac in Resources */, | |
| 519 | 515 | E4ACACE718C6D32300F08B67 /* ortep3 in Resources */, |
| 520 | 516 | ); |
| 521 | 517 | runOnlyForDeploymentPostprocessing = 0; |
| @@ -534,7 +530,7 @@ | ||
| 534 | 530 | ); |
| 535 | 531 | runOnlyForDeploymentPostprocessing = 0; |
| 536 | 532 | shellPath = /bin/sh; |
| 537 | - shellScript = "export TARGET_PLATFORM=MAC\nexport PATH=/usr/local/bin:$PATH\n(cd $PROJECT_DIR; sh ../record_build_date.sh --with-svn-status)\nif [ \"$BUILD_STYLE\" = \"Release\" ]; then\n (cd $PROJECT_DIR/..; /usr/bin/ruby \"update_version.rb\")\n (cd $PROJECT_DIR/../Documents; /usr/bin/ruby \"makedoc.rb\")\nfi\n(cd $PROJECT_DIR; make -f ../Makefile_amber11)\n(cd $PROJECT_DIR; make -f ../Makefile_mopac606_nbo)\n(cd $PROJECT_DIR; make -f ../Makefile_ortep3)\n"; | |
| 533 | + shellScript = "export TARGET_PLATFORM=MAC\nexport PATH=/usr/local/bin:$PATH\n(cd $PROJECT_DIR; sh ../record_build_date.sh --with-svn-status)\nif [ \"$BUILD_STYLE\" = \"Release\" ]; then\n (cd $PROJECT_DIR/..; /usr/bin/ruby \"update_version.rb\")\n (cd $PROJECT_DIR/../Documents; /usr/bin/ruby \"makedoc.rb\")\nfi\n(cd $PROJECT_DIR; make -f ../Makefile_amber11)\n(cd $PROJECT_DIR; make -f ../Makefile_ortep3)\n"; | |
| 538 | 534 | }; |
| 539 | 535 | /* End PBXShellScriptBuildPhase section */ |
| 540 | 536 |
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