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continue fixing figures
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simongravelle committed Aug 7, 2024
1 parent 3f776e2 commit 09a4cc6
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Original file line number Diff line number Diff line change
Expand Up @@ -2,19 +2,20 @@
"cells": [
{
"cell_type": "code",
"execution_count": 2,
"execution_count": 1,
"id": "9e485e34",
"metadata": {},
"outputs": [],
"source": [
"import numpy as np\n",
"import sys, os, git\n",
"from matplotlib import pyplot as plt"
"import sys, os, git, lammps_logfile\n",
"import warnings\n",
"warnings.filterwarnings(\"ignore\")"
]
},
{
"cell_type": "code",
"execution_count": 3,
"execution_count": 2,
"id": "b599c9db",
"metadata": {},
"outputs": [
Expand All @@ -35,10 +36,8 @@
"level = path_in_folder.split(\"/\")[-2]\n",
"tutorial_name = path_in_folder.split(\"/\")[-1]\n",
"print(\"level:\" , level, \"& tutorial name:\", tutorial_name)\n",
"sys.path.append(git_path + \"/docs/sphinx/source/tutorials/figures/pyplot-perso/\")\n",
"from functions import complete_panel, save_figure, set_boundaries, \\\n",
" add_subplotlabels, set_boundaries\n",
"from color_series1 import colors\n",
"sys.path.append(git_path + \"/docs/sphinx/source/tutorials/figures/pyplot-perso\")\n",
"from plttools import PltTools\n",
"path_figures = current_path[len(git_path):] + '/'\n",
"data_path = git_path + \"/docs/lammpstutorials-inputs/\" + level + \"/\" + tutorial_name + \"/BiasedSampling/\"\n",
"print(\"data path: \", data_path)"
Expand Down Expand Up @@ -178,7 +177,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.4"
"version": "3.12.3"
},
"vscode": {
"interpreter": {
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16 changes: 8 additions & 8 deletions docs/sphinx/source/tutorials/level3/free-energy-calculation.rst
Original file line number Diff line number Diff line change
Expand Up @@ -180,11 +180,11 @@ System creation and settings
The potential and force along the :math:`x`
axis resembles:

.. figure:: ../figures/level3/free-energy-calculation/potential-light.png
.. figure:: ../figures/level3/free-energy-calculation/potential.png
:alt: Imposed potential
:class: only-light

.. figure:: ../figures/level3/free-energy-calculation/potential-dark.png
.. figure:: ../figures/level3/free-energy-calculation/potential-dm.png
:alt: Averaged density profile
:class: only-dark

Expand Down Expand Up @@ -295,11 +295,11 @@ Data analysis
First, let us ensure that the initial equilibration of :math:`1\,\text{ns}`
is long enough by examining the *density_evolution.dat* file.

.. figure:: ../figures/level3/free-energy-calculation/density_evolution-light.png
.. figure:: ../figures/level3/free-energy-calculation/density_evolution.png
:alt: Number of particles in the central region as a function of time
:class: only-light

.. figure:: ../figures/level3/free-energy-calculation/density_evolution-dark.png
.. figure:: ../figures/level3/free-energy-calculation/density_evolution-dm.png
:alt: Number of particles in the central region as a function of time
:class: only-dark

Expand All @@ -319,11 +319,11 @@ Data analysis
center of the box is about two orders of magnitude lower than inside
the reservoir.

.. figure:: ../figures/level3/free-energy-calculation/density_profile-light.png
.. figure:: ../figures/level3/free-energy-calculation/density_profile.png
:alt: Averaged density profile
:class: only-light

.. figure:: ../figures/level3/free-energy-calculation/density_profile-dark.png
.. figure:: ../figures/level3/free-energy-calculation/density_profile-dm.png
:alt: Averaged density profile
:class: only-dark

Expand Down Expand Up @@ -624,11 +624,11 @@ WHAM algorithm
Again, one can compare the result of the PMF with the imposed potential :math:`U`,
which shows that the agreement is excellent.

.. figure:: ../figures/level3/free-energy-calculation/freeenergy-light.png
.. figure:: ../figures/level3/free-energy-calculation/freeenergy.png
:alt: Result of the umbrella sampling
:class: only-light

.. figure:: ../figures/level3/free-energy-calculation/freeenergy-dark.png
.. figure:: ../figures/level3/free-energy-calculation/freeenergy-dm.png
:alt: Result of the umbrella sampling
:class: only-dark

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