From: Egon W. <eg...@us...> - 2003-10-25 06:22:49
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Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/io/program In directory sc8-pr-cvs1:/tmp/cvs-serv16414/src/org/openscience/cdk/io/program Modified Files: GaussianInputWriter.java Log Message: Added option for IR calculation command, and memory usage Index: GaussianInputWriter.java =================================================================== RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/io/program/GaussianInputWriter.java,v retrieving revision 1.10 retrieving revision 1.11 diff -u -r1.10 -r1.11 --- GaussianInputWriter.java 10 Sep 2003 12:42:54 -0000 1.10 +++ GaussianInputWriter.java 24 Oct 2003 13:59:04 -0000 1.11 @@ -51,6 +51,7 @@ IOSetting basis; IOSetting comment; IOSetting command; + IOSetting memory; BooleanIOSetting shell; IntegerIOSetting proccount; BooleanIOSetting usecheckpoint; @@ -102,6 +103,10 @@ writer.write("%nprocl=" + proccount.getSettingValue()); writer.newLine(); } + if (!memory.getSetting().equals("unset")) { + writer.write("%Mem=" + memory.getSetting()); + writer.newLine(); + } if (usecheckpoint.isSet()) { if (mol.getID() != null && mol.getID().length() > 0) { writer.write("%chk=" + mol.getID() + ".chk"); @@ -122,6 +127,8 @@ writer.write("opt"); } else if (commandString.equals("IR frequency calculation")) { writer.write("freq"); + } else if (commandString.equals("IR frequency calculation (with Raman)")) { + writer.write("freq=noraman"); } writer.newLine(); @@ -178,12 +185,14 @@ Vector basisOptions = new Vector(); basisOptions.add("6-31g"); basisOptions.add("6-31g*"); + basisOptions.add("6-31g(d)"); basisOptions.add("6-311g"); basisOptions.add("6-311+g**"); basis = new OptionIOSetting("Basis", IOSetting.MEDIUM, "Which basis set do you want to use?", basisOptions, "6-31g"); Vector methodOptions = new Vector(); + methodOptions.add("rb3lyp"); methodOptions.add("b3lyp"); methodOptions.add("rhf"); method = new OptionIOSetting("Method", IOSetting.MEDIUM, @@ -193,6 +202,7 @@ commandOptions.add("energy calculation"); commandOptions.add("geometry optimization"); commandOptions.add("IR frequency calculation"); + commandOptions.add("IR frequency calculation (with Raman)"); command = new OptionIOSetting("Command", IOSetting.HIGH, "What kind of job do you want to perform?", commandOptions, "energy calculation"); @@ -201,6 +211,10 @@ "What comment should be put in the file?", "Created with CDK (http://cdk.sf.net/)"); + memory = new StringIOSetting("Memory", IOSetting.LOW, + "How much memory do you want to use?", + "unset"); + shell = new BooleanIOSetting("OpenShell", IOSetting.MEDIUM, "Should the calculation be open shell?", "false"); @@ -221,6 +235,7 @@ fireIOSettingQuestion(comment); fireIOSettingQuestion(shell); fireIOSettingQuestion(proccount); + fireIOSettingQuestion(memory); fireIOSettingQuestion(usecheckpoint); } @@ -233,6 +248,7 @@ settings[4] = shell; settings[5] = proccount; settings[6] = usecheckpoint; + settings[6] = memory; return settings; } } |