public string output(makeinpdata md, setting st)
{
var rst = "";
rst += output_before(ref md, ref st);
rst +=
"!-- This inputfile generate by 'makeinp' Ver:0.9.5 --!\n" +
"$RunGauss\n" +
(md.no_assgn ? "!" : "") + valueset("%nproc", md.nproc.ToString()) + "\n" +
valueset("%mem", md.mem.ToString() + md.mem_unit) + "\n" +
valueset("%chk", getscrfilepath(md, st)) + "\n" +
"#p " + md.GetMethodName() + "\n" +
this.output_addition(md, st) +
(!md.no_scf_output ? valueset("scf", md.scf.Split(',')) + "\n" : "") +
valueset("iop", md.iop.Split(',')) + "\n" +
(md.isusecheckfile ? "guess=read geom=check \n" : "") +
"\n" +
genfilename(md) + " " + getmethodabst(md) + "\n" +
"\n" +
md.charge + " " + md.spin + "\n" +
(!md.isusecheckfile ? md.inputdata.GetLocation(md.lockpos.ToArray()) : "");
rst += output_after(ref md, ref st);
rst += "\n";
return(rst);
}
// form loaded
private void main_Load(object sender, EventArgs e)
{
if (File.Exists("setting.xml"))
{
// load setting-data
var xserial = new XmlSerializer(typeof(setting));
var sr = new StreamReader("setting.xml");
myst = (setting)xserial.Deserialize(sr);
if (myst.latestData != null)
{
cmb_theory.Text = myst.latestData.theory;
cmb_basis.Text = myst.latestData.basis;
cmb_star.Text = myst.latestData.star;
chk_mnosymm.Checked = myst.latestData.isnosymm;
scfsetting = myst.latestData.scf;
iopsetting = myst.latestData.iop;
}
sr.Close();
}
// if no-setting username
if (myst.usrName == string.Empty)
{
var dedit = new simpleedit();
dedit.description = "input your name";
if (dedit.ShowDialog(this) == DialogResult.OK)
{
myst.usrName = dedit.inputText;
}
}
}
// function
public override string output_before(ref makeinpdata md, ref setting st)
{
// no use-matrix
md.isusecheckfile = true;
md.chklocation = getscrfilepath(md, st);
return("");
}
public override string output_addition(makeinpdata md, setting st)
{
var rst =
valueset("pop", "nboread") + "\n" +
"";
return(rst);
}
public override string output_addition(makeinpdata md, setting st)
{
var rst =
valueset("pop", "none") + "\n" +
valueset("irc", "maxpoints=" + md.ircmaxpoint, md.ircforcemode, "reverse") + "\n" +
"";
return(rst);
}
public override string output_addition(makeinpdata md, setting st)
{
var rst =
valueset("pop", "reg") + "\n" +
valueset("freq", md.freq_mode) + "\n" +
"";
return(rst);
}
public override string output_addition(makeinpdata md, setting st)
{
var rst =
valueset("TD", md.td_calctype, "Nstate=" + md.td_nstate) + "\n" +
valueset("density", md.td_density) + "\n" +
valueset("pop", "reg") + "\n" +
"";
return(rst);
}
public bool writefile(makeinpdata md, setting st)
{
var filename = outputPath(md);
var output = this.output(md, st);
var wfile = new StreamWriter(filename);
wfile.Write(output);
wfile.Close();
return(true);
}
public string getscrfilepath(makeinpdata md, setting st)
{
var rst = st.scrDir + st.scrName;
rst = rst.Replace("%user%", st.usrName);
rst = rst.Replace("%name%", this.genscrfilename(md));
rst = rst.Replace("%option%", this.OptionName);
rst = rst.Replace("%ext%", this.Extension);
return(rst);
}
// static-function
public static setting GetDefaultSetting(setting def = null)
{
if (def == null)
{
def = new setting();
}
def.isFirstLaunch = true;
def.usrName = "";
def.fileName = "%name%%option%.%ext%";
def.scrDir = "/home/%user%/g09.scr/";
def.scrName = "%name%.chk";
def.latestData = new makeinpdata();
return(def);
}
public override string output_addition(makeinpdata md, setting st)
{
var rst =
valueset("pop", "reg") + "\n" +
valueset("opt",
"maxcycle=" + md.optcyc,
md.opt_fc,
(md.istransition ? "ts,noeigentest" : ""),
md.inputdata.GetTypeStr()
) + "\n" +
(md.freq_containopt ? valueset("freq", md.freq_mode) + "\n" : "") +
"";
return(rst);
}
public override string output_addition(makeinpdata md, setting st)
{
return(md.ct_string.Length > 0 ? md.ct_string + "\n" : "");
}
// function
public override string output_before(ref makeinpdata md, ref setting st)
{
md.no_scf_output = true;
md.isusecheckfile = false;
return("");
}
public virtual string output_after(ref makeinpdata md, ref setting st)
{
return("");
}
public override string output_after(ref makeinpdata md, ref setting st)
{
return("\n" + "$nbo bndidx $end" + "\n");
}
public abstract string output_addition(makeinpdata md, setting st);
// function
public override string output_before(ref makeinpdata md, ref setting st)
{
md.no_scf_output = true;
return("");
}
