public bool ParseLine(MoleculeDefinition molecule, string line)
{
string freqLineRegex = " Frequencies --[ ]+(-?\\d+.\\d+)[ ]+(-?\\d+.\\d+)[ ]+(-?\\d+.\\d+)";
string pointsLineRegex = "[ ]+ \\d+[ ]+ \\d+[ ]+(-?\\d+.\\d+)[ ]+(-?\\d+.\\d+)[ ]+(-?\\d+.\\d+)[ ]+(-?\\d+.\\d+)[ ]+(-?\\d+.\\d+)[ ]+(-?\\d+.\\d+)[ ]+(-?\\d+.\\d+)[ ]+(-?\\d+.\\d+)[ ]+(-?\\d+.\\d+)";
int blockSize = 7 + molecule.Atoms.Count;
//var regexCoordLine = "[ ]+(\\d+)[ ]+(\\d+)[ ]+(\\d+)[ ]+(-?\\d+.\\d+)[ ]+(-?\\d+.\\d+)[ ]+(-?\\d+.\\d+)";
bool isLookingForActualInput = index > InitialLines.Length - 1;
if (isLookingForActualInput)
{
if (line.Count() == 0)
{
index = 0;
return(false);
}
else
{
if (freqIndex == 2)
{
var match = Regex.Match(line, freqLineRegex);
CurrentModes.Clear();
for (var i = 1; i <= 3; i++)
{
var freq = float.Parse(match.Groups [i].Value);
var mode = new VibrationalModeDefinition();
mode.Wavenumber = freq;
CurrentModes.Add(mode);
}
}
if (freqIndex >= 7)
{
var match = Regex.Match(line, pointsLineRegex);
for (var i = 0; i <= 2; i++)
{
Debug.Log(line);
Debug.Log(match.Success);
var x = float.Parse(match.Groups [1 + i * 3].Value);
var y = float.Parse(match.Groups [2 + i * 3].Value);
var z = float.Parse(match.Groups [3 + i * 3].Value);
CurrentModes [i].Displacements.Add(new Vector3(x, y, z));
}
}
freqIndex++;
if (freqIndex == blockSize)
{
freqIndex = 0;
molecule.VibrationalModes.AddRange(CurrentModes);
CurrentModes.Clear();
}
}
return(true);
}
else
{
string desiredLine = InitialLines [index];
if (line.Equals(desiredLine))
{
index++;
//if (index == InitialLines.Length) {
// molecule.Atoms.Clear ();
//}
return(true);
}
index = 0;
return(false);
}
}
public override void OnImportAsset(AssetImportContext ctx)
{
var lines = File.ReadAllLines(ctx.assetPath);
bool vibFreqMode = false;
int currentModeIndex = 0;
var molecule = ScriptableObject.CreateInstance <MoleculeDefinition> ();
var elementData = AssetDatabase.FindAssets("t:Element");
foreach (var line in lines)
{
if (line == "VIBFREQ")
{
vibFreqMode = true;
}
if (vibFreqMode)
{
var matchFreq = Regex.Match(line, "^ +(\\d+.\\d+) +[\\w\\?\\+\\-\\'\\\"]+ *$");
if (matchFreq.Success)
{
var mode = new VibrationalModeDefinition();
mode.Wavenumber = float.Parse(matchFreq.Groups [1].Value.Trim());
molecule.VibrationalModes.Add(mode);
Debug.Log("Found Vibrational Frequency");
}
else if (molecule.VibrationalModes.Count > 0)
{
var matchNumbers = Regex.Matches(line, "(?: +-?\\d+.\\d+)");
if (matchNumbers.Count > 0)
{
for (int i = 0; i < matchNumbers.Count / 3; i++)
{
molecule.VibrationalModes [currentModeIndex].Displacements.Add(new Vector3(
float.Parse(matchNumbers[3 * i].Groups[0].Value.Trim()),
float.Parse(matchNumbers[3 * i + 1].Groups[0].Value.Trim()),
float.Parse(matchNumbers[3 * i + 2].Groups[0].Value.Trim())
));
if (molecule.VibrationalModes [currentModeIndex].Displacements.Count == molecule.Atoms.Count)
{
currentModeIndex++;
}
}
}
else
{
vibFreqMode = false;
}
}
}
else
{
var match = Regex.Match(line, "^ (\\d) ([- ]\\d+.\\d+) ([- ]\\d+.\\d+) ([- ]\\d+.\\d+)$");
if (!match.Success)
{
continue;
}
// Found an atom
var atomicNumber = int.Parse(match.Groups [1].Value.Trim());
var x = float.Parse(match.Groups [2].Value.Trim());
var y = float.Parse(match.Groups [3].Value.Trim());
var z = float.Parse(match.Groups [4].Value.Trim());
molecule.Atoms.Add(new AtomDefinition()
{
Position = new Vector3(x, y, z),
Element = elementData.Select(e => AssetDatabase.LoadAssetAtPath <Element>(AssetDatabase.GUIDToAssetPath(e))).Where(e => e != null && e.AtomicNumber == atomicNumber).FirstOrDefault()
});
}
}
ctx.AddObjectToAsset("Data", molecule);
ctx.SetMainObject(molecule);
}
public VibrationalMode(Molecule molecule, VibrationalModeDefinition def)
{
this.Molecule = molecule;
this.Wavenumber = def.Wavenumber;
this.Displacements = def.Displacements;
}
