Initial Translation of SetGlobals - ReadKeywords Method

This method reads the keywords from a given initial file and saves it for future use, each in their separate class

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>

DPpack/SetGlobalsClass.py

@@ -7,12 +7,21 @@ from DPpack.Misc import *
 
 class Internal:
 
-	def __init__(self):
+	def __init__(self, infile):
+
+		self.infile = infile
 
 		self.player = self.Player()
+		self.player_keywords = [a for a in dir(self.player) if not a.startswith('__') and not callable(getattr(self.player, a))]
+
 		self.dice = self.Dice()
+		self.dice_keywords = [a for a in dir(self.dice) if not a.startswith('__') and not callable(getattr(self.dice, a))]
+
 		self.gaussian = self.Gaussian()
-		self.molca = self.Molca()
+		self.gaussian_keywords = [a for a in dir(self.gaussian) if not a.startswith('__') and not callable(getattr(self.gaussian, a))]
+
+		self.molcas = self.Molcas()
+		self.molcas_keywords = [a for a in dir(self.molcas) if not a.startswith('__') and not callable(getattr(self.molcas, a))]
 
 		## Constanst that shall be set for global use
 
@@ -26,6 +35,175 @@ class Internal:
 		self.combrule = None
 		self.randominit = None
 
+	def read_keywords(self):
+
+		try:
+			with open(self.infile) as fh:
+				controlfile = fh.readlines()
+		except EnvironmentError:
+			sys.exit("Error: cannot open file {}".format(self.infile))
+		
+		for line in controlfile:
+			
+			key, value = line.partition("=")[::2]  # Discards the '='
+			key = key.strip().lower()
+			if key in ('title', 'keywords'):
+				value = value.strip()
+			else:
+				value = value.split()
+			
+			####  Read the Diceplayer related keywords
+			if key in self.player_keywords and len(value) != 0:  ##  'value' is not empty!
+				
+				if key == 'qmprog' and value[0].lower() in ("g03", "g09", "g16", "molcas"):
+					setattr(self.player, key, value[0].lower())
+				
+				elif key == 'opt' and value[0].lower() in ("yes", "no", "ts"):
+					setattr(self.player, key, value[0].lower())
+				
+				#elif key == 'zipprog' and value[0].lower() in ("zip", "gzip", "bzip"):
+					#player[key] = value[0].lower()
+				
+				elif key in ('lps', 'ghosts') and value[0].lower() in ("yes", "no"):
+					setattr(self.player, key, value[0].lower())
+				
+				elif key in ('readhessian', 'vdwforces') and value[0].lower() in ("yes", "no"):
+					setattr(self.player, key, value[0].lower())
+				
+				elif key in ('maxcyc', 'initcyc', 'nprocs', 'altsteps', 'switchcyc'):
+					err = "Error: expected a positive integer for keyword {} in file {}".format(key, self.infile)
+					try:
+						new_value = int(value[0])
+						if new_value >= 1:
+							setattr(self.player, key, new_value)
+						elif key == 'altsteps' and new_value == 0:
+							setattr(self.player, key, 0)
+					except ValueError:
+						sys.exit(err)
+				
+				elif key == 'maxstep':  # Cannot be less than 0.01
+					err = "Error: expected a float greater than 0.01 for keyword {} in file {}".format(key, self.infile)
+					try:
+						new_value = float(value[0])
+						if new_value < 0.01:
+							sys.exit(err)
+						else:
+							setattr(self.player, key).append(new_value)
+					except ValueError:
+						sys.exit(err)
+						
+			####  Read the Dice related keywords
+			elif key in self.dice_keywords and len(value) != 0:  ##  'value' is not empty!
+				
+				if key == 'title':
+					setattr(self.dice, key, value)
+				
+				elif key in ('ljname', 'outname', 'progname'):
+					setattr(self.dice, key, value[0])
+				
+				elif key in ('ncores', 'isave'):
+					err = "Error: expected a positive integer for keyword {} in file {}".format(key, self.infile)
+					if not value[0].isdigit():
+						sys.exit(err)
+					new_value = int(value[0])
+					if new_value >= 1:
+						setattr(self.dice, key, new_value)
+				
+				elif key in ('temp', 'press', 'dens'):  # Cannot be less than 1e-10
+					err = "Error: expected a positive float for keyword {} in file {}".format(key, self.infile)
+					try:
+						new_value = float(value[0])
+						if new_value < 1e-10:
+							sys.exit(err)
+						else:
+							setattr(self.dice, key, new_value)
+					except ValueError:
+						sys.exit(err)
+				
+				elif key == 'nmol':  # If defined, must be well defined (only positive integer values)
+					err = "Error: expected 1 to 4 positive integers for keyword {} in file {}".format(key, self.infile)
+					args = min(4, len(value))
+					for i in range(args):
+						if value[i].isdigit():
+							new_value = int(value[i])
+							if new_value < 1:
+								sys.exit(err)
+							else:
+								setattr(self.dice, key, new_value)
+						elif i == 0:
+							sys.exit(err)
+						else:
+							break
+				
+				elif key == 'nstep':  # If defined, must be well defined (only positive integer values)
+					err = "Error: expected 2 or 3 positive integers for keyword {} in file {}".format(key, self.infile)
+					if len(value) < 2:
+						sys.exit(err)
+					args = min(3, len(value))
+					for i in range(args):
+						if value[i].isdigit():
+							new_value = int(value[i])
+							if new_value < 1:
+								sys.exit(err)
+							else:
+								setattr(self.dice, key, new_value)
+						elif i < 2:
+							sys.exit(err)
+						else:
+							break
+			
+			####  Read the Gaussian related keywords
+			elif key in self.gaussian_keywords and len(value) != 0:  ##  'value' is not empty!
+				
+				if key == 'mem':  # Memory in MB (minimum of 100)
+					err = "Error: expected a positive integer for keyword {} in file {}".format(key, self.infile)
+					if not value[0].isdigit():
+						sys.exit(err)
+					new_value = int(value[0])
+					if new_value >= 100:
+						setattr(self.gaussian, key, new_value)
+				
+				elif key == 'keywords':
+					setattr(self.gaussian, key, value)
+				
+				elif key == 'chgmult':  # If defined, must be well defined (2 integer values)
+					err = "Error: expected 2 integers for keyword {} in file {}".format(key, self.infile)
+					if len(value) < 2:
+						sys.exit(err)
+					for i in range (2):
+						try:
+							setattr(self.gaussian, key)[i] = int(value[i])
+						except ValueError:
+							sys.exit(err)
+				
+				elif key in ('level', 'chglevel'):
+					setattr(self.gaussian, key, value[0])
+				
+				elif key in ('gmiddle', 'gbottom'):
+					setattr(self.gaussian, key, value[0])
+				
+				elif key == 'pop' and value[0].lower() in ("chelpg", "mk", "nbo"):
+					setattr(self.gaussian, key, value[0].lower())
+			
+			####  Read the Molcas related keywords
+			elif key in self.molcas_keywords and len(value) != 0:  ##  'value' is not empty!
+				
+				if key == 'root': # If defined, must be well defined (only positive integer values)
+					err = "Error: expected a positive integer for keyword {} in file {}".format(key, infile)
+					if not value[0].isdigit():
+						sys.exit(err)
+					new_value = int(value[0])
+					if new_value >= 1:
+						setattr(self.molcas, key, new_value)
+				
+				elif key in ('mbottom', 'orbfile'):
+					setattr(self.molcas, key, value[0])
+				
+				elif key == 'basis':
+					setattr(self.molcas ,key, value[0])
+			
+			#### End
+
 	class Player:
 
 		def __init__(self):