/// <summary>
/// Set value for a Data field
/// </summary>
/// <param name="fList">Pointer to field list</param>
/// <param name="field">Name of field to set</param>
/// <param name="value">Field value</param>
public static void SetSdFileField( /* */
List <SdFileField> fList,
string fieldName,
string value)
{
// See if field exists
foreach (SdFileField field2 in fList)
{
if (Lex.Eq(fieldName, field2.Header))
{
field2.Data = value;
if (!field2.Data.EndsWith("\n"))
{
field2.Data += "\n";
}
return;
}
}
// Allocate new field
SdFileField field = new SdFileField();
field.Header = fieldName;
field.Data = value;
if (!field.Data.EndsWith("\n"))
{
field.Data += "\n";
}
return;
}
/// <summary>
/// Read the next record from an sdfile
/// </summary>
/// <param name="sr">Stream to read from</param>
/// <param name="sdfRec">Return full original record here</param>
/// <returns></returns>
public static List <SdFileField> Read(
StreamReader sr,
out string sdfRec)
{
sdfRec = null;
if (sr.EndOfStream)
{
return(null);
}
List <SdFileField> fList = new List <SdFileField>();
string rec = null; // current record
SdFileField nf = null;
StringBuilder sdFileRec = new StringBuilder(); // full rec built here
while (true)
{
if (!sr.EndOfStream)
{
rec = sr.ReadLine();
sdFileRec.Append(rec);
sdFileRec.Append("\n");
}
if (rec.Trim() == "$$$$" || sr.EndOfStream)
{
break;
}
//if (Lex.Contains(rec, "cpd id")) rec = rec; // debug
bool newfield = false;
if (fList.Count == 0)
{
newfield = true;
}
if (rec.Length > 0 && rec[0] == '>')
{
newfield = true;
}
if (newfield)
{ /* got a new Data field */
nf = new SdFileField();
fList.Add(nf);
if (rec.Length > 0 && rec[0] == '>')
{
nf.Header = rec;
continue;
}
}
if (nf.Data.Length > 0)
{
nf.Data += "\n";
}
if (rec.Length == 0)
{
rec = " "; // make record at least 1 space
}
nf.Data += rec;
}
if (fList.Count == 0)
{
return(null);
}
if (String.IsNullOrEmpty(fList[0].Header) && fList[0].Data.Contains("V2000"))
{ // be sure right number of lines in molfile header
string molFile = fList[0].Data;
int i1 = molFile.IndexOf("V2000");
int newlineCount = 0;
int lastNewline = -1;
for (int i2 = 0; i2 < molFile.Length; i2++)
{
if (molFile[i2] != '\n')
{
continue;
}
newlineCount++;
if (i2 < i1)
{
lastNewline = i2;
continue;
}
else
{
if (newlineCount != 4)
{
molFile = molFile.Substring(lastNewline + 1); // just ignore existing header
if (molFile.Contains("\r"))
{
molFile = "\r\n\r\n\r\n" + molFile;
}
else
{
molFile = "\n\n\n" + molFile;
}
fList[0].Data = molFile;
}
break;
}
}
}
return(fList);
}
