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Olav Galteland
2022-03-05 10:30:38 +01:00
parent 9ea0c581ac 98d2dca83f
commit b3bef9cd34
4 changed files with 25 additions and 27 deletions
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4
doc/src/compute_pressure_cartesian.rst
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@ -8,13 +8,13 @@ Syntax
.. parsed-literal::
compute ID group-ID pressure/cartesian dim bin_width
compute ID group-ID pressure/cartesian dim bin_width
* ID, group-ID are documented in :doc:`compute <compute>` command
* pressure/cartesian = style name of this compute command
* one or two dim/bin_width pairs may be appended
* dim = x, y, or z
* bin_width = width of the bin
* bin_width = width of the bin
Examples
""""""""

23
src/EXTRA-COMPUTE/compute_pressure_cartesian.cpp
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@ -39,18 +39,17 @@ using namespace MathConst;
------------------------------------------------------------------------------------*/
static const char cite_compute_pressure_cartesian[] =
"compute pressure/cartesian:\n\n"
"@article{ikeshoji2003molecular,\n"
"title={Molecular-level calculation scheme for pressure in inhomogeneous systems of flat and "
"spherical layers},\n"
"author={Ikeshoji, Tamio and Hafskjold, Bj{\\o}rn and Furuholt, Hilde},\n"
"journal={Molecular Simulation},\n"
"volume={29},\n"
"number={2},\n"
"pages={101--109},\n"
"year={2003},\n"
"publisher={Taylor & Francis}\n"
"}\n\n";
"compute pressure/cartesian:\n\n"
"@article{ikeshoji2003molecular,\n"
"title={Molecular-level calculation scheme for pressure in inhomogeneous systems of flat and spherical layers},\n"
"author={Ikeshoji, Tamio and Hafskjold, Bj{\\o}rn and Furuholt, Hilde},\n"
"journal={Molecular Simulation},\n"
"volume={29},\n"
"number={2},\n"
"pages={101--109},\n"
"year={2003},\n"
"publisher={Taylor & Francis}\n"
"}\n\n";
/*+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */

23
src/EXTRA-COMPUTE/compute_pressure_spherical.cpp
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@ -40,18 +40,17 @@ using namespace MathConst;
------------------------------------------------------------------------------------*/
static const char cite_compute_pressure_sphere[] =
"compute pressure/spherical:\n\n"
"@article{ikeshoji2003molecular,\n"
"title={Molecular-level calculation scheme for pressure in inhomogeneous systems of flat and "
"spherical layers},\n"
"author={Ikeshoji, Tamio and Hafskjold, Bj{\\o}rn and Furuholt, Hilde},\n"
"journal={Molecular Simulation},\n"
"volume={29},\n"
"number={2},\n"
"pages={101--109},\n"
"year={2003},\n"
"publisher={Taylor & Francis}\n"
"}\n\n";
"compute pressure/spherical:\n\n"
"@article{ikeshoji2003molecular,\n"
"title={Molecular-level calculation scheme for pressure in inhomogeneous systems of flat and spherical layers},\n"
"author={Ikeshoji, Tamio and Hafskjold, Bj{\\o}rn and Furuholt, Hilde},\n"
"journal={Molecular Simulation},\n"
"volume={29},\n"
"number={2},\n"
"pages={101--109},\n"
"year={2003},\n"
"publisher={Taylor & Francis}\n"
"}\n\n";
/*+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */

2
src/EXTRA-COMPUTE/compute_pressure_spherical.h
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@ -36,7 +36,7 @@ class ComputePressureSpherical : public Compute {
private:
int nbins;
double bin_width, x0, y0, z0, Rmax;
// Number density, kinetic and configurational contribution to the pressure.
double *invV, *dens, *pkrr, *pktt, *pkpp, *pcrr, *pctt, *pcpp;
double *tdens, *tpkrr, *tpktt, *tpkpp, *tpcrr, *tpctt, *tpcpp;