The Config File#

Essential is to supply a config file for plotting PyFrag data so that you can tailor make the plots to your liking. The config file is a .ini file and can be copied from the default ConfigFile. Here is the current config file used in the PyFrag Plotter package:

[DEFAULT]
# Below you can find the default configuration file for the pyfrag_plotter. The configuration file is divided into the sections [SHARED], [EDA], [ASM], and [MATPLOTLIB].

# -------------------- [SHARED] --------------------
# Sets the log level for logging the pyfrag_plotter.
# Available options are: DEBUG / INFO / WARNING / ERROR / CRITICAL
log_level = INFO

# x-range used for plotting all plots
x_lim = -0.5, 0.5

# y-range used for plotting all plots except EDA and ASM
y_lim = -20, 20

# Colors used in all plots. Strings are allowed as well as hexadecimal codes.
# See the matplotlib documentation for more information: https://matplotlib.org/3.1.0/gallery/color/named_colors.html
colours = black, red, blue, orange, green, yellow, lime, gold, brown, fuchsia

# Line styles used in all plots except EDA and ASM
# See the matplotlib documentation for more information: https://matplotlib.org/3.1.1/gallery/lines_bars_and_markers/linestyles.html
line_styles = solid, dashed, dotted, dashdot, dashed

# Determines the threshold for the outlier detection in the EnergyTotal key in the pyfrag results file (.txt)
outlier_threshold = 50

# Determines the distance until which the IRC path should be plotted.
# Available options are: 
#   float, being the distance (e.g. 0.01)
#   int, being the IRC index (e.g. 25)
#   string, being "min", "max", or "x_lim" (for the minimum/maximum of the IRC path or a range of the IRC path)
#   false, being the whole IRC path
trim_option = false

# Determines if a vertical line should be plotted at a certain distance. Requires the interpolation distance to be set. Otherwise it will be ignored.
vline = 0.00

# Determines if the x_axis should be reversed
# Available options are: true / false
reverse_x_axis = false

# Determines the key (column) in the pyfrag results file (.txt) that should be used trimming the data. 
# Recommended is to use the EnergyTotal key, which is the dE term.
trim_key = EnergyTotal

# Determines the type of the stationary point (min or max) that is used to plot the dots in the EDA and ASM plots
# Available options are: min / max / none
stat_point_type = min

# Determines the number of interpolation points used for the interpolation of the IRC path in plotting
n_interpolation_points = 50

# -------------------- [EDA] --------------------

# EDA_keys which should match with the keys in the pyfrag results file (.txt)
# Recommended is to use all keys: Int, Elstat, OI, Pauli, Disp
EDA_keys = Int, Elstat, OI, Pauli, Disp

# -------------------- [ASM] -------------------- 

# ASM_keys which should match with the keys in the pyfrag results file (.txt)
# Recommended is to use all keys: EnergyTotal, Int, StrainTotal
ASM_keys = EnergyTotal, Int, StrainTotal

# ASM_names which are used in the plot. Should also match with keys in the pyfrags results file 
# Recommended is to use all keys: StrainTotal, frag1Strain, frag2Strain
ASM_strain_keys = StrainTotal, frag1Strain, frag2Strain

# -------------------- [MATPLOTLIB] -------------------- 

# Determines the size of the figure (width, height) in inches
# Recommended is to use (10, 8)
fig_size = 10, 8

# Determines the font of the figure
font = serif

# Determines the font size of the figure. This determines the size of the title and the tick labels
font_size = 24

# Determines the label size of the figure. This includes the axis labels
label_size = 22

# Determines the legend size of the figure
legend_size = 22


# -------------------- Section division (copy this part and supply values for you own config) --------------------

[SHARED]
log_level = INFO
x_lim = -0.5, 0.5
y_lim = -40 40
colours = black, #FF7E79, #0096FF, orange, green, yellow, lime, gold, brown, fuchsia
line_styles = solid, dashed, dotted, dashdot, dashed
outlier_threshold = 50
trim_option = x_lim
vline = 0.00
reverse_x_axis = false
trim_key = bondlength_1
stat_point_type = min
n_interpolation_points = 50

[EDA]
EDA_keys = Int, Elstat, OI, Pauli, Disp

[ASM]
ASM_keys = EnergyTotal, Int, StrainTotal
ASM_strain_keys = StrainTotal, frag1Strain, frag2Strain

[MATPLOTLIB]
fig_size = 10, 8
font = arial
font_size = 24
label_size = 22
legend_size = 16.7

The user may copy the bottom part and skip the [DEFAULT] section. This may look as followes:

[SHARED]
log_level = INFO
x_lim = -0.5, 0.5
y_lim = -40 40
colours = black, #FF7E79, #0096FF, orange, green, yellow, lime, gold, brown, fuchsia
line_styles = solid, dashed, dotted, dashdot, dashed
outlier_threshold = 50
trim_option = x_lim
vline = 0.00
reverse_x_axis = false

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