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Changed citations

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This commit is contained in:
Olav Galteland
2022-03-06 12:50:25 +01:00
parent fac3ce4507
commit 44e3874541
2 changed files with 22 additions and 25 deletions
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28
src/EXTRA-COMPUTE/compute_pressure_cartesian.cpp
View File

@ -39,16 +39,16 @@ using namespace LAMMPS_NS;
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"
"@article{galteland2021nanothermodynamic,\n"
"title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a "
"slit pore},\n"
"author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe}\n,"
"journal={Nanomaterials},\n"
"volume={11},\n"
"number={1},\n"
"pages={165},\n"
"year={2021},\n"
"publisher={Multidisciplinary Digital Publishing Institute}\n"
"}\n\n";
/*+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
@ -495,9 +495,9 @@ void ComputePressureCartesian::compute_pressure_2d(double fpair, double xi, doub
// Periodic boundary conditions
if (domain->periodicity[dir1] == 1) {
if (bin1 < 0)
bin1 += nbins1;
bin1 = (bin1 + nbins1) % nbins1;
else if (bin1 >= nbins1)
bin1 -= nbins1;
bin1 = (bin1 - nbins1) % nbins1;
} else if (bin1 < 0)
bin1 = 0;
else if (bin1 >= nbins1)
@ -505,9 +505,9 @@ void ComputePressureCartesian::compute_pressure_2d(double fpair, double xi, doub
if (domain->periodicity[dir2] == 1) {
if (bin2 < 0)
bin2 += nbins2;
bin2 = (bin2 + nbins2) % nbins2;
else if (bin2 >= nbins2)
bin2 -= nbins2;
bin2 = (bin2 - nbins2) % nbins2;
} else if (bin2 < 0)
bin2 = 0;
else if (bin2 >= nbins2)

19
src/EXTRA-COMPUTE/compute_pressure_spherical.cpp
View File

@ -19,6 +19,7 @@
#include "domain.h"
#include "error.h"
#include "force.h"
#include "lattice.h"
#include "math_const.h"
#include "memory.h"
#include "modify.h"
@ -43,16 +44,12 @@ 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"
"@article{galteland2022defining,\n"
"title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium},\n"
"author={Galteland, Olav and Rauter, Michael T and Varughese, Kevin K and Bedeaux, Dick and "
"Kjelstrup, Signe},\n"
"journal={arXiv preprint arXiv:2201.13060},\n"
"year={2022}\n"
"}\n\n";
/*+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
@ -339,7 +336,7 @@ void ComputePressureSpherical::compute_array()
R2 = (bin + 1) * bin_width;
// we must not take the square root of a negative number or divide by zero.
if ((R1*R1 < sql0) || (R2*R2 < sql0) || (rsq <= 0.0)) {
if ((R1 * R1 < sql0) || (R2 * R2 < sql0) || (rsq <= 0.0)) {
lb = 1.0;
} else {
l1 = lambda0 + sqrt((R1 * R1 - sql0) / rsq);