writing column names is optional

tools/python/log2txt.py

@@ -12,23 +12,29 @@
 
 from __future__ import print_function
 
-import sys,os
+import sys,os,argparse
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
 sys.path.append(path)
 from log import log
 
-if len(sys.argv) < 3:
-  raise Exception("Syntax: log2txt.py log.lammps data.txt X Y ...")
+# set up arg parser
+parser = argparse.ArgumentParser()
+parser.add_argument('lammpslog', help='name of the lammps log file')
+parser.add_argument('outname', help='name of the file to be written')
+parser.add_argument('cols', nargs='*', help='any number of column names, optional')
+parser.add_argument('-n', action='store_true', help='save column names as the header of the file')
 
-logfile = sys.argv[1]
-datafile = sys.argv[2]
-columns = sys.argv[3:]
+args = parser.parse_args()
+logfile = args.lammpslog
+datafile = args.outname
+columns = args.cols
+writenames = args.n
 
 lg = log(logfile)
 if columns == []:
-  lg.write(datafile)
+  lg.write(datafile, writenames)
 else:
-  str = "lg.write(datafile,"
+  str = f"lg.write(datafile, {writenames},"
   for word in columns: str += '"' + word + '",'
   str = str[:-1] + ')'
   eval(str)

tools/python/pizza/log.py

@@ -73,7 +73,7 @@ class log:
     self.data = []
 
     # flist = list of all log file names
-
+    
     words = arglist[0].split()
     self.flist = []
     for word in words: self.flist += glob.glob(word)
@@ -153,7 +153,7 @@ class log:
 
   # --------------------------------------------------------------------
 
-  def write(self,filename,*keys):
+  def write(self,filename,writenames,*keys):
     if len(keys):
       colmap = []
       for key in keys:
@@ -175,10 +175,11 @@ class log:
     f = open(filename,"w")
 
     # write col names from dict in the right order
-    colnames = [k for j in colmap for k,v in self.ptr.items() if v == j]
-    for j in range(len(colnames)):
+    if writenames:
+      colnames = [k for j in colmap for k,v in self.ptr.items() if v == j]
+      for j in range(len(colnames)):
         print(colnames[j], file=f, end=" ")
-    print("\n", file=f, end="")
+      print("\n", file=f, end="")
 
     # write data
     for i in range(self.nlen):