// 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 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);
}
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", "reg") + "\n" +
valueset("freq", md.freq_mode) + "\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("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);
}
// makeinpdata apply
private void midApply(ref makeinpdata mid)
{
// main
mid.inputdata = inputData;
mid.isusecheckfile = isUseCheckfile;
mid.chklocation = UseChkLocation;
mid.name = txb_name.Text;
mid.location = savLocation;
mid.nproc = (int)nmr_nproc.Value;
mid.no_assgn = chk_noasgn.Checked;
mid.mem = (int)nmr_memory.Value;
mid.mem_unit = cmb_memory.Text;
mid.theory = cmb_theory.Text;
mid.basis = cmb_basis.Text;
mid.star = cmb_star.Text;
mid.isnosymm = chk_mnosymm.Checked;
mid.charge = (int)nmr_charge.Value;
mid.spin = (int)nmr_spin.Value;
mid.genfile_opt = chk_isopt.Checked;
mid.genfile_freq = chk_isfreq.Checked;
mid.genfile_irc = chk_isirc.Checked;
mid.genfile_nbo = chk_isnbo.Checked;
mid.genfile_td = chk_td.Checked;
mid.genfile_ct = chk_iscustom.Checked;
// symbols
mid.symbols = dic_symbol;
// scf
mid.scf = scfsetting;
// iop
mid.iop = iopsetting;
// opt
mid.lockpos = (txb_lockpos.Text.Split(new char[] { ',', '/' })).ToList();
mid.optcyc = (int)nmr_optcyc.Value;
mid.opt_fc = cmb_opt_fc.Text;
mid.istransition = chk_transition.Checked;
// freq
mid.freq_mode = cmb_freqmode.Text;
mid.freq_containopt = (mid.genfile_opt && mid.genfile_freq && chk_conopt.Checked);
// irc
mid.ircforcemode = cmb_ircfcmode.Text;
mid.ircmaxpoint = (int)nmr_ircmaxpoint.Value;
mid.ircisgendualfile = chk_gendual.Checked;
// td
mid.td_calctype = cmb_td_clmode.Text;
mid.td_nstate = (int)num_td_nstate.Value;
mid.td_density = cmb_td_dens.Text;
// custom
mid.ct_string = custom_str;
}
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);
}
// wordpad open
private void fileopen_innotepad_Click(object sender, EventArgs e)
{
var issel = (cmb_editlist.SelectedIndex >= 0);
if (!issel)
{
return;
}
foreach (var inp in outputs)
{
if (inp.IdentifyName == cmb_editlist.Text)
{
var mid = new makeinpdata();
midApply(ref mid);
System.Diagnostics.Process.Start("wordpad.exe", String.Format("\"{0}\"", inp.outputPath(mid)));
}
}
}
// generate .inp file
private void generateInputFile()
{
if (!checkInputData())
{
return;
}
var rst = true;
var mid = new makeinpdata();
midApply(ref mid);
foreach (var inp in outputs)
{
if (inp.generateCheck(mid))
{
if (inp.isExistGenerateFile(mid))
{
var drst = MessageBox.Show(inp.genfilename(mid) + inp.Extension + "は既に存在するファイルです。上書きしますか？",
"Warning", MessageBoxButtons.YesNoCancel);
switch (drst)
{
case DialogResult.Yes:
rst = rst && inp.writefile(mid, myst);
break;
case DialogResult.No:
continue;
case DialogResult.Cancel:
return;
}
}
else
{
rst = rst && inp.writefile(mid, myst);
}
}
}
if (rst)
{
MessageBox.Show("Save Success.", "OK", MessageBoxButtons.OK, MessageBoxIcon.Information);
myst.latestData = mid;
}
}
// view-file
private void cmb_editlist_SelectedIndexChanged(object sender, EventArgs e)
{
var issel = (cmb_editlist.SelectedIndex >= 0);
if (!issel)
{
return;
}
foreach (var inp in outputs)
{
if (inp.IdentifyName == cmb_editlist.Text)
{
var mid = new makeinpdata();
midApply(ref mid);
var op = inp.output(mid, myst);
txb_viewfile.Text = op.Replace("\n", "\r\n");
fileopen_innotepad.Enabled = inp.isExistGenerateFile(mid);
}
}
}
private void tabControl1_SelectedIndexChanged(object sender, EventArgs e)
{
// datacheck
if (!inputData.IsDataExist && !isUseCheckfile)
{
return;
}
var tpagenum = tabControl1.TabCount;
var tpagenow = tabControl1.SelectedIndex;
var islastpage = (tpagenow >= tpagenum - 1);
var iseditpage = islastpage;
if (iseditpage)
{
// temp-inpdata create
makeinpdata mid = new makeinpdata();
midApply(ref mid);
// combobox item-add
cmb_editlist.Items.Clear();
foreach (var inp in outputs)
{
if (inp.generateCheck(mid))
{
cmb_editlist.Items.Add(inp.IdentifyName);
}
}
txb_viewfile.Text = "";
cmb_editlist.SelectedIndex = -1;
}
// enable check
tlp_opt.Enabled = chk_isopt.Checked;
tlp_freq.Enabled = chk_isfreq.Checked;
tlp_irc.Enabled = chk_isirc.Checked;
tlp_td.Enabled = chk_td.Checked;
chk_conopt.Enabled = (chk_isopt.Checked && chk_isfreq.Checked);
}
public override string output_addition(makeinpdata md, setting st)
{
return(md.ct_string.Length > 0 ? md.ct_string + "\n" : "");
}
public override bool generateCheck(makeinpdata md)
{
return(md.genfile_ct);
}
public override string genscrfilename(makeinpdata md)
{
return(md.name);
}
public string getmethodabst(makeinpdata md)
{
return(md.GetMethodName().Split(new[] { ' ', ',', '\t' })[0]);
}
// function
public override string output_before(ref makeinpdata md, ref setting st)
{
md.no_scf_output = true;
md.isusecheckfile = false;
return("");
}
public override string output_after(ref makeinpdata md, ref setting st)
{
return("\n" + "$nbo bndidx $end" + "\n");
}
public override string genfilename(makeinpdata md)
{
return(md.name + "_nbo");
}
public bool isExistGenerateFile(makeinpdata md)
{
return(File.Exists(outputPath(md)));
}
public string outputPath(makeinpdata md)
{
return(md.location + "/" + this.genfilename(md) + OptionName + Extension);
}
public virtual string output_after(ref makeinpdata md, ref setting st)
{
return("");
}
// function
public override string output_before(ref makeinpdata md, ref setting st)
{
md.no_scf_output = true;
return("");
}
public override bool generateCheck(makeinpdata md)
{
return(md.genfile_irc && md.ircisgendualfile);
}
public abstract bool generateCheck(makeinpdata md);
public override bool generateCheck(makeinpdata md)
{
return(md.genfile_freq && !md.freq_containopt);
}
public abstract string genscrfilename(makeinpdata md);
public abstract string output_addition(makeinpdata md, setting st);
