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molby: Commit


Commit MetaInfo

Revision63 (tree)
Time2011-04-26 13:40:11
Authortoshinagata1964

Log Message

Importing GaussianW fch(k) files were not working because of the different end-of-line characters. Fixed. The extension '.fch' is now recognized as a Gaussian formatted checkpoint files.

Change Summary

Incremental Difference

--- trunk/README (revision 62)
+++ trunk/README (revision 63)
@@ -5,7 +5,7 @@
55 An Interactive Molecular Modeling Software
66 with Integrated Ruby Interpreter
77
8- Version 0.5.4 build 20100513
8+ Version 0.5.5 build 20110426
99
1010 Toshi Nagata
1111
--- trunk/xcode-build/Info.plist (revision 62)
+++ trunk/xcode-build/Info.plist (revision 63)
@@ -36,6 +36,6 @@
3636 <key>CFBundleSignature</key>
3737 <string>????</string>
3838 <key>CFBundleVersion</key>
39- <string>v0.5.4 build 20100513</string>
39+ <string>v0.5.5 build 20110426</string>
4040 </dict>
4141 </plist>
--- trunk/Documents/src/doc_source.html (revision 62)
+++ trunk/Documents/src/doc_source.html (revision 63)
@@ -13,13 +13,13 @@
1313 <div class="centered" lang="en">
1414 <h1>Molby</h1>
1515 <h2>An Interactive Molecular Modeling Software<br />with Integrated Ruby Interpreter</h2>
16-<h3>Version 0.5.4 build 20100513</h3> <!-- version -->
16+<h3>Version 0.5.5 build 20110426</h3> <!-- version -->
1717 <h3>Toshi Nagata</h3>
1818 </div>
1919 <div class="centered" lang="ja">
2020 <h1>Molby</h1>
2121 <h2>対話型分子モデリングソフトウェア<br />(Ruby インタプリタ内蔵)</h2>
22-<h3>Version 0.5.4 build 20100513</h3> <!-- version -->
22+<h3>Version 0.5.5 build 20110426</h3> <!-- version -->
2323 <h3>永田 央</h3>
2424 </div>
2525 <hr />
--- trunk/wxSources/MyApp.cpp (revision 62)
+++ trunk/wxSources/MyApp.cpp (revision 63)
@@ -190,7 +190,7 @@
190190 new wxDocTemplate(m_docManager, _T("Protein Data Bank File"), _T("*.pdb"), _T(""), _T("pdb"), _T("Molecule Doc"), _T("Molecule View"), CLASSINFO(MyDocument), CLASSINFO(MoleculeView));
191191 new wxDocTemplate(m_docManager, _T("Gaussian Input File"), _T("*.com;*.gjf"), _T(""), _T("com"), _T("Molecule Doc"), _T("Molecule View"), CLASSINFO(MyDocument), CLASSINFO(MoleculeView));
192192 new wxDocTemplate(m_docManager, _T("Gaussian Output File"), _T("*.out"), _T(""), _T("out"), _T("Molecule Doc"), _T("Molecule View"), CLASSINFO(MyDocument), CLASSINFO(MoleculeView));
193- new wxDocTemplate(m_docManager, _T("Gaussian Checkpoint File"), _T("*.fchk"), _T(""), _T("fchk"), _T("Molecule Doc"), _T("Molecule View"), CLASSINFO(MyDocument), CLASSINFO(MoleculeView));
193+ new wxDocTemplate(m_docManager, _T("Gaussian Checkpoint File"), _T("*.fchk;*.fch"), _T(""), _T("fchk"), _T("Molecule Doc"), _T("Molecule View"), CLASSINFO(MyDocument), CLASSINFO(MoleculeView));
194194 new wxDocTemplate(m_docManager, _T("GAMESS Input File"), _T("*.inp"), _T(""), _T("inp"), _T("Molecule Doc"), _T("Molecule View"), CLASSINFO(MyDocument), CLASSINFO(MoleculeView));
195195 new wxDocTemplate(m_docManager, _T("GAMESS Output File"), _T("*.log"), _T(""), _T("log"), _T("Molecule Doc"), _T("Molecule View"), CLASSINFO(MyDocument), CLASSINFO(MoleculeView));
196196 new wxDocTemplate(m_docManager, _T("GAMESS DAT File"), _T("*.dat"), _T(""), _T("dat"), _T("Molecule Doc"), _T("Molecule View"), CLASSINFO(MyDocument), CLASSINFO(MoleculeView));
--- trunk/wxSources/MyVersion.c (revision 62)
+++ trunk/wxSources/MyVersion.c (revision 63)
@@ -15,5 +15,5 @@
1515 GNU General Public License for more details.
1616 */
1717
18-const char *gVersionString = "v0.5.4 build 20100513";
19-const char *gCopyrightString = "Copyright (c) 2008-2010 Toshi Nagata";
18+const char *gVersionString = "v0.5.5 build 20110426";
19+const char *gCopyrightString = "Copyright (c) 2008-2011 Toshi Nagata";
--- trunk/MolLib/Molecule.c (revision 62)
+++ trunk/MolLib/Molecule.c (revision 63)
@@ -501,7 +501,7 @@
501501 retval = MoleculeLoadTepFile(mp, fname, errbuf, errbufsize);
502502 } else if (strcasecmp(ftype, "res") == 0 || strcasecmp(ftype, "ins") == 0) {
503503 retval = MoleculeLoadShelxFile(mp, fname, errbuf, errbufsize);
504- } else if (strcasecmp(ftype, "fchk") == 0) {
504+ } else if (strcasecmp(ftype, "fchk") == 0 || strcasecmp(ftype, "fch") == 0) {
505505 retval = MoleculeLoadGaussianFchkFile(mp, fname, errbuf, errbufsize);
506506 } else {
507507 snprintf(errbuf, errbufsize, "Unknown format %s", ftype);
@@ -1830,7 +1830,7 @@
18301830 char *p;
18311831 int i;
18321832 for (i = 0; i < size; i++) {
1833- p = strtok((i == 0 ? inString : NULL), " \n");
1833+ p = strtok((i == 0 ? inString : NULL), " \r\n");
18341834 if (p == NULL)
18351835 break;
18361836 outPtr[i] = p;
--- trunk/MolLib/Ruby_bind/ruby_bind.c (revision 62)
+++ trunk/MolLib/Ruby_bind/ruby_bind.c (revision 63)
@@ -7570,6 +7570,7 @@
75707570 rb_define_method(rb_cMolecule, "loadtep", s_Molecule_Loadtep, -1);
75717571 rb_define_method(rb_cMolecule, "loadres", s_Molecule_Loadres, -1);
75727572 rb_define_method(rb_cMolecule, "loadfchk", s_Molecule_Loadfchk, -1);
7573+ rb_define_alias(rb_cMolecule, "loadfch", "loadfchk");
75737574 rb_define_method(rb_cMolecule, "loaddat", s_Molecule_Loaddat, -1);
75747575 rb_define_method(rb_cMolecule, "molload", s_Molecule_Load, -1);
75757576 rb_define_method(rb_cMolecule, "molsave", s_Molecule_Save, -1);
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