make class name consistent with file name and add backward compatibility
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@ -256,12 +256,13 @@ print("Total number of style index entries:", total_index)
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skip_fix = ('python', 'NEIGH_HISTORY/omp','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species')
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skip_pair = ('meam/c','lj/sf','reax/c')
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skip_compute = ('pressure/cylinder')
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counter = 0
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counter += check_style('Commands_all.rst', doc_dir, ":doc:`(.+) <.+>`",command,'Command',suffix=True)
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counter += check_style('Commands_compute.rst', doc_dir, ":doc:`(.+) <compute.+>`",compute,'Compute',suffix=True)
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counter += check_style('compute.rst', doc_dir, ":doc:`(.+) <compute.+>` -",compute,'Compute',suffix=False)
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counter += check_style('Commands_compute.rst', doc_dir, ":doc:`(.+) <compute.+>`",compute,'Compute',skip=skip_compute,suffix=True)
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counter += check_style('compute.rst', doc_dir, ":doc:`(.+) <compute.+>` -",compute,'Compute',skip=skip_compute,suffix=False)
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counter += check_style('Commands_fix.rst', doc_dir, ":doc:`(.+) <fix.+>`",fix,'Fix',skip=skip_fix,suffix=True)
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counter += check_style('fix.rst', doc_dir, ":doc:`(.+) <fix.+>` -",fix,'Fix',skip=skip_fix,suffix=False)
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counter += check_style('Commands_pair.rst', doc_dir, ":doc:`(.+) <pair.+>`",pair,'Pair',skip=skip_pair,suffix=True)
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@ -281,7 +282,7 @@ if counter:
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counter = 0
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counter += check_style_index("compute", compute, index["compute"])
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counter += check_style_index("compute", compute, index["compute"], skip=['pressure/cylinder'])
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counter += check_style_index("fix", fix, index["fix"], skip=['python','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species'])
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counter += check_style_index("angle_style", angle, index["angle_style"])
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counter += check_style_index("bond_style", bond, index["bond_style"])
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@ -359,7 +359,7 @@ void ComputeStressCartesian::compute_array()
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}
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void ComputeStressCartesian::compute_pressure_1d(double fpair, double xi, double xj, double delx,
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double dely, double delz)
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double dely, double delz)
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{
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int bin_s, bin_e, bin_step, bin, bin_limit;
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double xa, xb, l_sum;
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@ -457,7 +457,7 @@ void ComputeStressCartesian::compute_pressure_1d(double fpair, double xi, double
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}
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void ComputeStressCartesian::compute_pressure_2d(double fpair, double xi, double yi, double xj,
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double yj, double delx, double dely, double delz)
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double yj, double delx, double dely, double delz)
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{
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int bin1, bin2, next_bin1, next_bin2;
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double la = 0.0, lb = 0.0, l_sum = 0.0;
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@ -59,7 +59,7 @@ static const char cite_compute_stress_cylinder[] =
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cylindrical geometry, according to the formulation of Addington et al. (2018)
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+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
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ComputeStressCyl::ComputeStressCyl(LAMMPS *lmp, int narg, char **arg) :
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ComputeStressCylinder::ComputeStressCylinder(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg), Pvr_temp(nullptr), Pvr_all(nullptr), Pvz_temp(nullptr),
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Pvz_all(nullptr), Pvphi_temp(nullptr), Pvphi_all(nullptr), R(nullptr), Rinv(nullptr),
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R2(nullptr), PrAinv(nullptr), PzAinv(nullptr), R2kin(nullptr), density_temp(nullptr),
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@ -147,7 +147,7 @@ ComputeStressCyl::ComputeStressCyl(LAMMPS *lmp, int narg, char **arg) :
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/* ---------------------------------------------------------------------- */
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ComputeStressCyl::~ComputeStressCyl()
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ComputeStressCylinder::~ComputeStressCylinder()
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{
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memory->destroy(array);
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if (kinetic_flag == 1) {
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@ -181,7 +181,7 @@ ComputeStressCyl::~ComputeStressCyl()
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/* ---------------------------------------------------------------------- */
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void ComputeStressCyl::init()
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void ComputeStressCylinder::init()
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{
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if (force->pair == nullptr)
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error->all(FLERR, "No pair style is defined for compute stress/cylinder");
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@ -224,7 +224,7 @@ void ComputeStressCyl::init()
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/* ---------------------------------------------------------------------- */
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void ComputeStressCyl::init_list(int /* id */, NeighList *ptr)
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void ComputeStressCylinder::init_list(int /* id */, NeighList *ptr)
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{
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list = ptr;
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}
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@ -238,7 +238,7 @@ void ComputeStressCyl::init_list(int /* id */, NeighList *ptr)
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if flag is set, compute requested info about pair
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------------------------------------------------------------------------- */
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void ComputeStressCyl::compute_array()
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void ComputeStressCylinder::compute_array()
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{
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invoked_array = update->ntimestep;
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@ -556,7 +556,7 @@ void ComputeStressCyl::compute_array()
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/* ----------------------------------------------------------------------
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memory usage of data
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------------------------------------------------------------------------- */
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double ComputeStressCyl::memory_usage()
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double ComputeStressCylinder::memory_usage()
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{
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double bytes =
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(3.0 * (double) nphi + 16.0 * (double) nbins + (5.0 + 3.0 * kinetic_flag) * (double) nbins) *
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@ -13,7 +13,8 @@
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#ifdef COMPUTE_CLASS
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// clang-format off
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ComputeStyle(stress/cylinder,ComputeStressCyl);
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ComputeStyle(stress/cylinder,ComputeStressCylinderinder);
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ComputeStyle(pressure/cylinder,ComputeStressCylinderinder);
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// clang-format on
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#else
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@ -24,10 +25,10 @@ ComputeStyle(stress/cylinder,ComputeStressCyl);
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namespace LAMMPS_NS {
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class ComputeStressCyl : public Compute {
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class ComputeStressCylinder : public Compute {
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public:
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ComputeStressCyl(class LAMMPS *, int, char **);
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~ComputeStressCyl() override;
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ComputeStressCylinder(class LAMMPS *, int, char **);
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~ComputeStressCylinder() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void compute_array() override;
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