Seb, I have a few fixes below.
On Thu, Apr 3, 2008 at 10:37 PM, <[EMAIL PROTECTED]> wrote: > 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] This will cause a failure. There is no structure 'cdp.res'. This structure, which is now completely different, is now located at 'cdp.mol[i].res'. This 'spin = ...' code should be removed. > > # 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]) The structure 'self.spin' does not exist, 'self.data' should be referenced instead. 'self.data' is a structure containing all the information to place into the Grace '*.agr' graph file. > 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)): Again this should be 'self.data'. > # 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])) And again. Actually every change from here on down should be reverted to 'self.data'. Cheers, Edward > # 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]`)) > > > _______________________________________________ > relax (http://nmr-relax.com) > > This is the relax-commits mailing list > [EMAIL PROTECTED] > > To unsubscribe from this list, get a password > reminder, or change your subscription options, > visit the list information page at > https://mail.gna.org/listinfo/relax-commits > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
