Importing Data from DFT Calculations

Open

FReadline

Close

LoadWave

Grep

#pragma rtGlobals=3		// Use modern global access method and strict wave access.

Function FindFirstDataLine(pathName, filePath)
	String pathName		// Name of symbolic path or ""
	String filePath			// Name of file or partial path relative to symbolic path.
 
	Variable refNum
 
	Open/R/P=$pathName refNum as filePath
	
	String buffer, text
	Variable line = 0
 
	do
		FReadLine refNum, buffer
		if (strlen(buffer) == 0)
			Close refNum
			//print "Can't find keyword"
			return -1						// The expected keyword was not found in the file
		endif
		text = buffer[0,1]
		if (CmpStr(text," # ") == 0)		
			Close refNum
			return line + 1					// Success: The next line is the first data line.
			print "Success!"
		endif
		line += 1
	while(1)
 
	return -1		// We will never get here
End

Function LoadDataFile(pathName, filePath, extension)
	String pathName		// Name of symbolic path or "" to display dialog.
	String filePath			// Name of file or "" to display dialog. Can also be full or partial path relative to symbolic path.
	String extension			// e.g., ".dat" for .dat files. "????" for all files.
 
	Variable refNum
 
	// Possibly display Open File dialog.
	if ((strlen(pathName)==0) || (strlen(filePath)==0))
		Open /D /R /P=$pathName /T=(extension) refNum as filePath
		filePath = S_fileName			// S_fileName is set by Open/D
		if (strlen(filePath) == 0)		// User cancelled?
			return -1
		endif
		// filePath is now a full path to the file.
	endif
 
	Variable firstDataLine = FindFirstDataLine(pathName, filePath)
 
	if (firstDataLine < 0)
		Printf "No data found in file %s\r", filePath
		return -1
	endif
 
	LoadWave /J /D /O /E=1 /K=0 /L={0,firstDataLine,1000,2,5} /P=$pathName filePath
 
	return 0
End

text = buffer[0,1]

text = buffer[0,2]

 Core hole found (by occ.) in alpha space, orbital #   6

String targetString = " #   1"
Variable targetStringLength = strlen(targetString)

return line+1					// Success: The next line is is the first data line.

// Print line	// For debugging only
return line					// Success: This is is the first data line.

LoadWave /J /D /O /E=1 /K=0 /L={0,firstDataLine,1000,2,5} /V={" ", "", 0, 0} /P=$pathName filePath

#pragma TextEncoding = "UTF-8"
#pragma rtGlobals=3		// Use modern global access method and strict wave access.

Function FindFirstLineAndNumLines(pathName, filePath, firstDataLine, numDataLines)
	String pathName		// Name of symbolic path or ""
	String filePath			// Name of file or partial path relative to symbolic path
	Variable &firstDataLine	// Pass-by-reference output
	Variable &numDataLines	// Pass-by-reference output

	firstDataLine = -1
	numDataLines = -1
 
	Variable refNum
 
	Open/R/P=$pathName refNum as filePath
 
	String buffer, text
	Variable line = 0
	
	String targetString = " #   1"
	Variable targetStringLength = strlen(targetString)
	
	// Find first line
	do
		FReadLine refNum, buffer
		if (strlen(buffer) == 0)
			Close refNum
			return -1						// The expected keyword was not found in the file
		endif
		text = buffer[0,targetStringLength-1]
		if (CmpStr(text,targetString) == 0)	
			firstDataLine = line
			break							// This is is the first data line
		endif
		line += 1
	while(1)
	
	// Find last line
	targetString = " #"
	targetStringLength = strlen(targetString)
	do
		FReadLine refNum, buffer
		if (strlen(buffer) == 0)
			// Ran out of lines - assume this is the last line of data
			line += 1
			break
		endif
		text = buffer[0,targetStringLength-1]
		if (CmpStr(text,targetString) != 0)	// Line does not start with "<space>#>?
			// This is is the line after the last data line
			break	
		endif
		line += 1
	while(1)
	
	numDataLines = line - firstDataLine + 1
	
	// Print firstDataLine, numDataLines		// For debugging only

	Close refNum

	return 0		// Success
End
 
Function LoadDataFile(pathName, filePath, extension)
	String pathName		// Name of symbolic path or "" to display dialog.
	String filePath			// Name of file or "" to display dialog. Can also be full or partial path relative to symbolic path.
	String extension			// e.g., ".dat" for .dat files. "????" for all files.
 
	Variable refNum
 
	// Possibly display Open File dialog.
	if ((strlen(pathName)==0) || (strlen(filePath)==0))
		Open /D /R /P=$pathName /T=(extension) refNum as filePath
		filePath = S_fileName			// S_fileName is set by Open/D
		if (strlen(filePath) == 0)		// User cancelled?
			return -1
		endif
		// filePath is now a full path to the file.
	endif
 
	Variable firstDataLine, numLines 
	Variable result = FindFirstLineAndNumLines(pathName, filePath, firstDataLine, numLines)
	if (result != 0)
		Printf "No data found in file %s\r", filePath
		return -1
	endif

	// Example Data:
	// #   1   287.0055  0.007305   0.014191   0.028940   0.000089      0.0000       72.7191
	// # 999   377.5523  0.000006  -0.000367   0.000177  -0.000682      0.0000      337.5637
	// #1000   377.7301  0.000005  -0.000327   0.000165  -0.000623      0.0000      151.3746
	
	String columnInfoStr = ""		// Prepare parameter for /B flag
	columnInfoStr += "N='_skip_',W=2;"
	columnInfoStr += "N='Column1',W=4;"
	columnInfoStr += "N='Column2',W=11;"
	columnInfoStr += "N='Column3',W=10;"
	columnInfoStr += "N='Column4',W=11;"
	columnInfoStr += "N='Column5',W=11;"
	columnInfoStr += "N='_skip_',W=11;"
	columnInfoStr += "N='_skip_',W=12;"
	columnInfoStr += "N='_skip_',W=14;"
	
	LoadWave /F={9, 11, 0} /B=columnInfoStr /D /O /E=1 /K=0 /L={0,firstDataLine,numLines,0,0} /P=$pathName filePath
 
	return 0
End

Function Test()
	LoadDataFile("home", "Sample.txt", ".txt")
End