Author: semor Date: Thu Apr 3 22:37:16 2008 New Revision: 5280 URL: http://svn.gna.org/viewcvs/relax?rev=5280&view=rev Log: More modifications for the new design and the removal of a 'tab' character. Modified: 1.3/generic_fns/grace.py Modified: 1.3/generic_fns/grace.py URL: http://svn.gna.org/viewcvs/relax/1.3/generic_fns/grace.py?rev=5280&r1=5279&r2=5280&view=diff ============================================================================== --- 1.3/generic_fns/grace.py (original) +++ 1.3/generic_fns/grace.py Thu Apr 3 22:37:16 2008 @@ -100,28 +100,29 @@ """Function for getting all the xy data.""" # Alias the current data pipe. - cdp = relax_data_store[relax_data_store.current_pipe] + cdp = relax_data_store[relax_data_store.current_pipe] # Loop over the residues. - for i in xrange(len(cdp.res)): + for spin in spin_loop(spin_id): + # Remap the data structure 'cdp.res[i]'. - data = cdp.res[i] + spin = cdp.res[i] # Skip the residue if there is no match to 'self.res_num' (unless it is None). if type(self.res_num) == int: - if not data.num == self.res_num: + if not spin.num == self.res_num: continue elif type(self.res_num) == str: - if not match(self.res_num, `data.num`): + if not match(self.res_num, `spin.num`): continue # Skip the residue if there is no match to 'self.res_name' (unless it is None). if self.res_name != None: - if not match(self.res_name, data.name): + if not match(self.res_name, spin.name): continue # Skip deselected residues. - if not data.select: + if not spin.select: continue # Number of data points per residue. @@ -133,11 +134,11 @@ # Loop over the data points. for j in xrange(points): # Initialise an empty array for the individual residue data. - res_data = [data.num, data.name, None, None, None, None] + res_data = [spin.num, spin.name, None, None, None, None] # Residue number on the x-axis. if self.x_data_type == 'res': - res_data[2] = data.num + res_data[2] = spin.num # Parameter value for the x-axis. else: @@ -169,7 +170,7 @@ res_data[5] = array(res_data[5]) / self.y_return_conversion_factor(self.y_data_type) # Append the array to the full data structure. - self.data.append(res_data) + self.spin.append(res_data) def view(self, file=None, dir=None, grace_exe='xmgrace'): @@ -262,7 +263,7 @@ # Test for multiple data sets. self.multi = 1 try: - len(self.data[0][2]) + len(self.spin[0][2]) except TypeError: self.multi = 0 @@ -294,36 +295,36 @@ self.file.write("@type " + self.graph_type + "\n") # Loop over the data. - for i in xrange(len(self.data)): + for i in xrange(len(self.spin)): # Graph type xy. if self.graph_type == 'xy': # Write the data. - self.file.write("%-30s%-30s\n" % (self.data[i][2], self.data[i][4])) + self.file.write("%-30s%-30s\n" % (self.spin[i][2], self.spin[i][4])) # Graph type xydy. elif self.graph_type == 'xydy': # Catch y-axis errors of None. - y_error = self.data[i][5] + y_error = self.spin[i][5] if y_error == None: y_error = 0.0 # Write the data. - self.file.write("%-30s%-30s%-30s\n" % (self.data[i][2], self.data[i][4], y_error)) + self.file.write("%-30s%-30s%-30s\n" % (self.spin[i][2], self.spin[i][4], y_error)) # Graph type xydxdy. elif self.graph_type == 'xydxdy': # Catch x-axis errors of None. - x_error = self.data[i][3] + x_error = self.spin[i][3] if x_error == None: x_error = 0.0 # Catch y-axis errors of None. - y_error = self.data[i][5] + y_error = self.spin[i][5] if y_error == None: y_error = 0.0 # Write the data. - self.file.write("%-30s%-30s%-30s%-30s\n" % (self.data[i][2], self.data[i][4], x_error, y_error)) + self.file.write("%-30s%-30s%-30s%-30s\n" % (self.spin[i][2], self.spin[i][4], x_error, y_error)) # End of graph and data set. self.file.write("&\n") @@ -396,7 +397,7 @@ """Write the data into the grace file.""" # Loop over the data. - for i in xrange(len(self.data)): + for i in xrange(len(self.spin)): # Multi data set (graph 0, set i). self.file.write("@target G0.S" + `i` + "\n") self.file.write("@type " + self.graph_type + "\n") @@ -404,39 +405,39 @@ # Normalisation. norm_fact = 1.0 if self.norm: - norm_fact = self.data[i][4][0] + norm_fact = self.spin[i][4][0] # Loop over the data of the set. - for j in xrange(len(self.data[i][2])): + for j in xrange(len(self.spin[i][2])): # Graph type xy. if self.graph_type == 'xy': # Write the data. - self.file.write("%-30s%-30s\n" % (self.data[i][2][j], self.data[i][4][j]/norm_fact)) + self.file.write("%-30s%-30s\n" % (self.spin[i][2][j], self.spin[i][4][j]/norm_fact)) # Graph type xydy. elif self.graph_type == 'xydy': # Catch y-axis errors of None. - y_error = self.data[i][5][j] + y_error = self.spin[i][5][j] if y_error == None: y_error = 0.0 # Write the data. - self.file.write("%-30s%-30s%-30s\n" % (self.data[i][2][j], self.data[i][4][j]/norm_fact, y_error/norm_fact)) + self.file.write("%-30s%-30s%-30s\n" % (self.spin[i][2][j], self.spin[i][4][j]/norm_fact, y_error/norm_fact)) # Graph type xydxdy. elif self.graph_type == 'xydxdy': # Catch x-axis errors of None. - x_error = self.data[i][3][j] + x_error = self.spin[i][3][j] if x_error == None: x_error = 0.0 # Catch y-axis errors of None. - y_error = self.data[i][5][j] + y_error = self.spin[i][5][j] if y_error == None: y_error = 0.0 # Write the data. - self.file.write("%-30s%-30s%-30s%-30s\n" % (self.data[i][2][j], self.data[i][4][j]/norm_fact, x_error, y_error/norm_fact)) + self.file.write("%-30s%-30s%-30s%-30s\n" % (self.spin[i][2][j], self.spin[i][4][j]/norm_fact, x_error, y_error/norm_fact)) # End of the data set i. self.file.write("&\n") @@ -498,11 +499,11 @@ self.file.write("@ frame linewidth 0.5\n") # Loop over the data sets. - for i in xrange(len(self.data)): + for i in xrange(len(self.spin)): # Error bars. self.file.write("@ s%i errorbar size 0.5\n" % i) self.file.write("@ s%i errorbar linewidth 0.5\n" % i) self.file.write("@ s%i errorbar riser linewidth 0.5\n" % i) # Legend. - self.file.write("@ s%i legend \"Residue %s\"\n" % (i, self.data[i][1] + " " + `self.data[i][0]`)) + self.file.write("@ s%i legend \"Residue %s\"\n" % (i, self.spin[i][1] + " " + `self.spin[i][0]`))