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tutorials: Fix typos
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jngrad committed Apr 10, 2024
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8 changes: 4 additions & 4 deletions doc/tutorials/electrodes/electrodes_part1.ipynb
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"id": "20957c03",
"metadata": {},
"source": [
"### Task\n",
"**Task**\n",
"\n",
"* Set up [ELC](https://espressomd.github.io/doc/espressomd.html#espressomd.electrostatics.ELC) with ``p3m`` as its actor."
]
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"id": "23398839",
"metadata": {},
"source": [
"### TASK\n",
"**Task**\n",
"\n",
"* Using the (area) density of ICC particles defined in the cell above, calculate the x/y positions of the particles for a uniform, quadratic grid. \n",
"* Add fixed particles on the electrodes. Make sure to use the correct ``type``. Give the top (bottom) plate a total charge of $+1$ ($-1$). \n",
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"id": "5326e038",
"metadata": {},
"source": [
"### Task\n",
"**Task**\n",
"\n",
"* Set ``elc`` as ``system.electrostatics.solver``\n",
"* Create an [ICC object]((https://espressomd.github.io/doc/espressomd.html#espressomd.electrostatic_extensions.ICC) and set it as ``system.electrostatics.extension``\n",
"\n",
"### Hints\n",
"**Hints**\n",
"\n",
"* ICC variables are defined in the second code cell from the top.\n",
"* Make sure to not mark our test particles ``p1`` and ``p2`` (with ids 0 and 1) as ICC particles."
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15 changes: 8 additions & 7 deletions doc/tutorials/electrodes/electrodes_part2.ipynb
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"id": "357a65e2",
"metadata": {},
"source": [
"# Basic simulation of electrodes in ESPResSo part II: Electrolyte capacitor and Poisson–Boltzmann theory"
"# Basic simulation of electrodes in ESPResSo part II: Electrolytic capacitor and Poisson–Boltzmann theory"
]
},
{
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"id": "867de4db",
"metadata": {},
"source": [
"### Task\n",
"**Task**\n",
"\n",
"* write a function \n",
"`get_box_dimension(concentration, distance, n_ionpairs=N_IONPAIRS)`\n",
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"id": "48abb259",
"metadata": {},
"source": [
"### Task\n",
"**Task**\n",
"\n",
"* add two wall constraints at $z=0$ and $z=L_z$ to stop particles from\n",
"crossing the boundaries and model the electrodes.\n",
"Refer to \n",
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"source": [
"#### 1.2.2 Add particles for the ions\n",
"\n",
"### Task\n",
"**Task**\n",
"\n",
"* place ion pairs at random positions between the electrodes.\n",
"\n",
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"source": [
"#### 1.2.3 Add interactions:\n",
"\n",
"### Task\n",
"**Task**\n",
"\n",
"* For excluded volume interactions, add a WCA potential. \n",
"\n",
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"This function will take care of tuning the P3M and ELC parameters.\n",
"For our purposes, an accuracy of $10^{-3}$ is sufficient.\n",
"\n",
"### Task\n",
"**Task**\n",
"\n",
"* Write a function `setup_electrostatic_solver(potential_diff)` that\n",
"returns the ELC instance."
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"The time average is obtained through a\n",
"[espressomd.accumulators.MeanVarianceCalculator](espressomd.accumulators.MeanVarianceCalculator).\n",
"\n",
"### Task\n",
"**Task**\n",
"\n",
"* Write a function `setup_densityprofile_accumulators(bin_width)` that returns the\n",
"`bin_centers` and the accumulators for both ion species in the $z$-range $[0,d]$.\n",
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8 changes: 4 additions & 4 deletions doc/tutorials/error_analysis/error_analysis_part2.ipynb
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"fig = plt.figure(figsize=(10, 6))\n",
"plt.plot(autocov)\n",
"plt.xlabel(\"lag time $j$\")\n",
"plt.ylabel(\"$\\hat{K}^{XX}_j$\")\n",
"plt.ylabel(r\"$\\hat{K}^{XX}_j$\")\n",
"plt.show()"
]
},
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"plt.gca().axhline(0, color=\"gray\", linewidth=1)\n",
"plt.plot(autocov)\n",
"plt.xlabel(\"lag time $j$\")\n",
"plt.ylabel(\"$\\hat{K}^{XX}_j$\")\n",
"plt.ylabel(r\"$\\hat{K}^{XX}_j$\")\n",
"plt.show()"
]
},
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"plt.xlim((1, N_MAX))\n",
"plt.xscale(\"log\")\n",
"plt.xlabel(\"lag time $j$\")\n",
"plt.ylabel(\"$\\hat{K}^{XX}_j$\")\n",
"plt.ylabel(r\"$\\hat{K}^{XX}_j$\")\n",
"plt.legend()\n",
"plt.show()\n",
"\n",
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" plt.gca().axhline(0, color=\"gray\",linewidth=1)\n",
" plt.plot(acf)\n",
" plt.xlabel(\"lag time $j$\")\n",
" plt.ylabel(\"$\\hat{K}^{XX}_j$\")\n",
" plt.ylabel(r\"$\\hat{K}^{XX}_j$\")\n",
" plt.show()\n",
"\n",
" # create integrated ACF plot\n",
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2 changes: 1 addition & 1 deletion doc/tutorials/langevin_dynamics/langevin_dynamics.ipynb
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"# SOLUTION CELL\n",
"plt.figure(figsize=(10, 6))\n",
"plt.xlabel(r'$\\gamma$')\n",
"plt.ylabel('Diffusion coefficient [$\\sigma^2/t$]')\n",
"plt.ylabel(r'Diffusion coefficient [$\\sigma^2/t$]')\n",
"x = np.linspace(0.9 * min(gammas), 1.1 * max(gammas), 50)\n",
"y = KT / x\n",
"plt.plot(x, y, '-', label=r'$k_\\mathrm{B}T\\gamma^{-1}$')\n",
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4 changes: 2 additions & 2 deletions doc/tutorials/lennard_jones/lennard_jones.ipynb
Expand Up @@ -120,8 +120,8 @@
"plt.plot(xs, ys_lj, label='LJ')\n",
"plt.plot(xs, ys_WCA, label='WCA')\n",
"plt.axhline(y=0, color='grey')\n",
"plt.xlabel(\"$r/\\sigma$\")\n",
"plt.ylabel(\"$V(r)/(k_{\\mathrm{B}}T)$\")\n",
"plt.xlabel(r\"$r/\\sigma$\")\n",
"plt.ylabel(r\"$V(r)/(k_{\\mathrm{B}}T)$\")\n",
"plt.legend()\n",
"plt.ylim(-1.5, 2.5)\n",
"plt.show()"
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4 changes: 2 additions & 2 deletions doc/tutorials/polymers/polymers.ipynb
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" ls='', marker='o', capsize=5, capthick=1,\n",
" label=r'$R_g^{\\mathrm{simulation}}$')\n",
"plt.xlabel('Number of monomers $N$')\n",
"plt.ylabel('Radius of gyration [$\\sigma$]')\n",
"plt.ylabel(r'Radius of gyration [$\\sigma$]')\n",
"plt.legend()\n",
"plt.show()"
]
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" ls='', marker='o', capsize=5, capthick=1,\n",
" label=r'$R_h^{\\mathrm{simulation}}$')\n",
"plt.xlabel('Number of monomers $N$')\n",
"plt.ylabel('Hydrodynamic radius [$\\sigma$]')\n",
"plt.ylabel(r'Hydrodynamic radius [$\\sigma$]')\n",
"plt.legend()\n",
"plt.show()"
]
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