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 string getmethodabst(makeinpdata md)
{
return(md.GetMethodName().Split(new[] { ' ', ',', '\t' })[0]);
}
