Small doc changes, renaming status variable
This commit is contained in:
@ -2,25 +2,26 @@ Reproducing hydrodynamics and elastic objects (RHEO)
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====================================================
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====================================================
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The RHEO package is a hybrid implementation of smoothed particle
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The RHEO package is a hybrid implementation of smoothed particle
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hydrodynamics (SPH) for fluid flow, coupled to the :doc:`BPM package <Howto_bpm>`
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hydrodynamics (SPH) for fluid flow, which can couple to the :doc:`BPM package
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to model solid elements. RHEO combines these methods to enable mesh-free modeling
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<Howto_bpm>` to model solid elements. RHEO combines these methods to enable
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of multi-phase material systems. The SPH solver supports many advanced options
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mesh-free modeling of multi-phase material systems. Its SPH solver supports
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including reproducing kernels, particle shifting, free surface identification,
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many advanced options including reproducing kernels, particle shifting, free
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and solid surface reconstruction. To model fluid-solid systems, the status of
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surface identification, and solid surface reconstruction. To model fluid-solid
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particles can dynamically change between a fluid and solid state, e.g. during
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systems, the status of particles can dynamically change between a fluid and
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melting/solidification, which determines how they interact and their physical
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solid state, e.g. during melting/solidification, which determines how they
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behavior. The package is designed with modularity in mind, so one can easily
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interact and their physical behavior. The package is designed with modularity
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turn various features on/off, adjust physical details of the system, or
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in mind, so one can easily turn various features on/off, adjust physical
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develop new capabilities. For instance, the numerics associated with
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details of the system, or develop new capabilities. For instance, the numerics
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calculating gradients, reproducing kernels, etc. are separated into distinct
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associated with calculating gradients, reproducing kernels, etc. are separated
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classes to simplify the development of new integration schemes which can call
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into distinctclasses to simplify the development of new integration schemes
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these calculations. Additional numerical details can be found in
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which can call these calculations. Additional numerical details can be found in
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:ref:`(Palermo) <howto_rheo_palermo>` and
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:ref:`(Palermo) <howto_rheo_palermo>` and
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:ref:`(Clemmer) <howto_rheo_clemmer>`.
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:ref:`(Clemmer) <howto_rheo_clemmer>`.
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Note, if you simply want to run a traditional SPH simulation, the SPH package
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Note, if you simply want to run a traditional SPH simulation, the :ref:`SPH package
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is likely better suited for your application. It has fewer advanced features
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<PKG-SPH>` package is likely better suited for your application. It has fewer advanced
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and therefore benefits from improved performance.
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features and therefore benefits from improved performance. The :ref:`MACHDYN
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<PKG-MACHDYN>` package for solids may also be relevant for fluid-solid problems.
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----------
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----------
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@ -87,7 +87,6 @@ fix 11 all enforce2d
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compute surf all rheo/property/atom surface
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compute surf all rheo/property/atom surface
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compute rho all rheo/property/atom rho
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compute rho all rheo/property/atom rho
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compute phase all rheo/property/atom phase
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compute phase all rheo/property/atom phase
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compute status all rheo/property/atom status
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compute temp all rheo/property/atom temperature
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compute temp all rheo/property/atom temperature
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compute eng all rheo/property/atom energy
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compute eng all rheo/property/atom energy
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compute nbond_shell all rheo/property/atom nbond/shell
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compute nbond_shell all rheo/property/atom nbond/shell
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@ -98,6 +97,6 @@ compute nbond_solid all nbond/atom bond/type 1
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thermo 200
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thermo 200
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thermo_style custom step time ke press atoms
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thermo_style custom step time ke press atoms
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#dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_temp c_eng c_nbond_solid c_nbond_shell c_rho c_surf c_status
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#dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_temp c_eng c_nbond_solid c_nbond_shell c_rho c_surf
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run 40000
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run 40000
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@ -33,7 +33,7 @@ AtomVecRHEO::AtomVecRHEO(LAMMPS *lmp) : AtomVec(lmp)
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mass_type = PER_TYPE;
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mass_type = PER_TYPE;
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forceclearflag = 1;
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forceclearflag = 1;
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atom->status_flag = 1;
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atom->rheo_status_flag = 1;
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atom->pressure_flag = 1;
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atom->pressure_flag = 1;
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atom->rho_flag = 1;
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atom->rho_flag = 1;
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atom->viscosity_flag = 1;
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atom->viscosity_flag = 1;
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@ -43,17 +43,17 @@ AtomVecRHEO::AtomVecRHEO(LAMMPS *lmp) : AtomVec(lmp)
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// order of fields in a string does not matter
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// order of fields in a string does not matter
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// except: fields_data_atom & fields_data_vel must match data file
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// except: fields_data_atom & fields_data_vel must match data file
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fields_grow = {"status", "rho", "drho", "pressure", "viscosity"};
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fields_grow = {"rheo_status", "rho", "drho", "pressure", "viscosity"};
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fields_copy = {"status", "rho", "drho", "pressure", "viscosity"};
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fields_copy = {"rheo_status", "rho", "drho", "pressure", "viscosity"};
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fields_comm = {"status", "rho"};
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fields_comm = {"rheo_status", "rho"};
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fields_comm_vel = {"status", "rho"};
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fields_comm_vel = {"rheo_status", "rho"};
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fields_reverse = {"drho"};
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fields_reverse = {"drho"};
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fields_border = {"status", "rho"};
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fields_border = {"rheo_status", "rho"};
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fields_border_vel = {"status", "rho"};
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fields_border_vel = {"rheo_status", "rho"};
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fields_exchange = {"status", "rho"};
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fields_exchange = {"rheo_status", "rho"};
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fields_restart = {"status", "rho"};
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fields_restart = {"rheo_status", "rho"};
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fields_create = {"status", "rho", "drho", "pressure", "viscosity"};
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fields_create = {"rheo_status", "rho", "drho", "pressure", "viscosity"};
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fields_data_atom = {"id", "type", "status", "rho", "x"};
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fields_data_atom = {"id", "type", "rheo_status", "rho", "x"};
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fields_data_vel = {"id", "v"};
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fields_data_vel = {"id", "v"};
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setup_fields();
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setup_fields();
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@ -66,7 +66,7 @@ AtomVecRHEO::AtomVecRHEO(LAMMPS *lmp) : AtomVec(lmp)
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void AtomVecRHEO::grow_pointers()
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void AtomVecRHEO::grow_pointers()
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{
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{
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status = atom->status;
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rheo_status = atom->rheo_status;
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pressure = atom->pressure;
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pressure = atom->pressure;
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rho = atom->rho;
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rho = atom->rho;
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drho = atom->drho;
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drho = atom->drho;
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@ -111,7 +111,7 @@ void AtomVecRHEO::data_atom_post(int ilocal)
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int AtomVecRHEO::property_atom(const std::string &name)
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int AtomVecRHEO::property_atom(const std::string &name)
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{
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{
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if (name == "status") return 0;
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if (name == "rheo_status") return 0;
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if (name == "pressure") return 1;
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if (name == "pressure") return 1;
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if (name == "rho") return 2;
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if (name == "rho") return 2;
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if (name == "drho") return 3;
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if (name == "drho") return 3;
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@ -133,7 +133,7 @@ void AtomVecRHEO::pack_property_atom(int index, double *buf, int nvalues, int gr
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if (index == 0) {
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if (index == 0) {
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for (int i = 0; i < nlocal; i++) {
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit)
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if (mask[i] & groupbit)
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buf[n] = status[i];
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buf[n] = rheo_status[i];
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else
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else
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buf[n] = 0.0;
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buf[n] = 0.0;
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n += nvalues;
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n += nvalues;
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@ -36,7 +36,7 @@ class AtomVecRHEO : virtual public AtomVec {
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void pack_property_atom(int, double *, int, int) override;
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void pack_property_atom(int, double *, int, int) override;
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private:
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private:
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int *status;
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int *rheo_status;
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double *pressure, *rho, *drho, *viscosity;
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double *pressure, *rho, *drho, *viscosity;
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};
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};
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@ -33,7 +33,7 @@ AtomVecRHEOThermal::AtomVecRHEOThermal(LAMMPS *lmp) : AtomVec(lmp)
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mass_type = PER_TYPE;
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mass_type = PER_TYPE;
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forceclearflag = 1;
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forceclearflag = 1;
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atom->status_flag = 1;
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atom->rheo_status_flag = 1;
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atom->conductivity_flag = 1;
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atom->conductivity_flag = 1;
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atom->temperature_flag = 1;
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atom->temperature_flag = 1;
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atom->esph_flag = 1;
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atom->esph_flag = 1;
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@ -47,17 +47,17 @@ AtomVecRHEOThermal::AtomVecRHEOThermal(LAMMPS *lmp) : AtomVec(lmp)
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// order of fields in a string does not matter
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// order of fields in a string does not matter
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// except: fields_data_atom & fields_data_vel must match data file
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// except: fields_data_atom & fields_data_vel must match data file
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fields_grow = {"status", "rho", "drho", "temperature", "esph", "heatflow", "conductivity", "pressure", "viscosity"};
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fields_grow = {"rheo_status", "rho", "drho", "temperature", "esph", "heatflow", "conductivity", "pressure", "viscosity"};
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fields_copy = {"status", "rho", "drho", "temperature", "esph", "heatflow", "conductivity", "pressure", "viscosity"};
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fields_copy = {"rheo_status", "rho", "drho", "temperature", "esph", "heatflow", "conductivity", "pressure", "viscosity"};
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fields_comm = {"status", "rho", "esph"};
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fields_comm = {"rheo_status", "rho", "esph"};
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fields_comm_vel = {"status", "rho", "esph"};
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fields_comm_vel = {"rheo_status", "rho", "esph"};
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fields_reverse = {"drho", "heatflow"};
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fields_reverse = {"drho", "heatflow"};
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fields_border = {"status", "rho", "esph"};
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fields_border = {"rheo_status", "rho", "esph"};
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fields_border_vel = {"status", "rho", "esph"};
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fields_border_vel = {"rheo_status", "rho", "esph"};
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fields_exchange = {"status", "rho", "esph"};
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fields_exchange = {"rheo_status", "rho", "esph"};
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fields_restart = {"status", "rho", "esph"};
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fields_restart = {"rheo_status", "rho", "esph"};
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fields_create = {"status", "rho", "drho", "temperature", "esph", "heatflow", "conductivity", "pressure", "viscosity"};
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fields_create = {"rheo_status", "rho", "drho", "temperature", "esph", "heatflow", "conductivity", "pressure", "viscosity"};
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fields_data_atom = {"id", "type", "status", "rho", "esph", "x"};
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fields_data_atom = {"id", "type", "rheo_status", "rho", "esph", "x"};
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fields_data_vel = {"id", "v"};
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fields_data_vel = {"id", "v"};
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setup_fields();
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setup_fields();
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@ -70,7 +70,7 @@ AtomVecRHEOThermal::AtomVecRHEOThermal(LAMMPS *lmp) : AtomVec(lmp)
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void AtomVecRHEOThermal::grow_pointers()
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void AtomVecRHEOThermal::grow_pointers()
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{
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{
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status = atom->status;
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rheo_status = atom->rheo_status;
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conductivity = atom->conductivity;
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conductivity = atom->conductivity;
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temperature = atom->temperature;
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temperature = atom->temperature;
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esph = atom->esph;
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esph = atom->esph;
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@ -123,7 +123,7 @@ void AtomVecRHEOThermal::data_atom_post(int ilocal)
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int AtomVecRHEOThermal::property_atom(const std::string &name)
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int AtomVecRHEOThermal::property_atom(const std::string &name)
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{
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{
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if (name == "status") return 0;
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if (name == "rheo_status") return 0;
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if (name == "rho") return 1;
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if (name == "rho") return 1;
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if (name == "drho") return 2;
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if (name == "drho") return 2;
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if (name == "temperature") return 3;
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if (name == "temperature") return 3;
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@ -149,7 +149,7 @@ void AtomVecRHEOThermal::pack_property_atom(int index, double *buf, int nvalues,
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if (index == 0) {
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if (index == 0) {
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for (int i = 0; i < nlocal; i++) {
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit)
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if (mask[i] & groupbit)
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buf[n] = status[i];
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buf[n] = rheo_status[i];
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else
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else
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buf[n] = 0.0;
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buf[n] = 0.0;
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n += nvalues;
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n += nvalues;
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@ -36,7 +36,7 @@ class AtomVecRHEOThermal : virtual public AtomVec {
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void pack_property_atom(int, double *, int, int) override;
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void pack_property_atom(int, double *, int, int) override;
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private:
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private:
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int *status;
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int *rheo_status;
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double *conductivity, *temperature, *heatflow, *esph;
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double *conductivity, *temperature, *heatflow, *esph;
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double *pressure, *rho, *drho, *viscosity;
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double *pressure, *rho, *drho, *viscosity;
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};
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};
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@ -182,7 +182,7 @@ void BondRHEOShell::compute(int eflag, int vflag)
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double **v = atom->v;
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double **v = atom->v;
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double **f = atom->f;
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double **f = atom->f;
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tagint *tag = atom->tag;
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tagint *tag = atom->tag;
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int *status = atom->status;
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int *status = atom->rheo_status;
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int **bondlist = neighbor->bondlist;
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int **bondlist = neighbor->bondlist;
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int nbondlist = neighbor->nbondlist;
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int nbondlist = neighbor->nbondlist;
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int nlocal = atom->nlocal;
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int nlocal = atom->nlocal;
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@ -144,7 +144,7 @@ void ComputeRHEOGrad::compute_peratom()
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double *rho = atom->rho;
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double *rho = atom->rho;
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double *energy = atom->esph;
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double *energy = atom->esph;
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double *viscosity = atom->viscosity;
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double *viscosity = atom->viscosity;
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int *status = atom->status;
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int *status = atom->rheo_status;
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int *type = atom->type;
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int *type = atom->type;
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double *mass = atom->mass;
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double *mass = atom->mass;
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int newton = force->newton;
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int newton = force->newton;
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@ -120,7 +120,7 @@ void ComputeRHEOInterface::compute_peratom()
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double **x = atom->x;
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double **x = atom->x;
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int *type = atom->type;
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int *type = atom->type;
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int newton = force->newton;
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int newton = force->newton;
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int *status = atom->status;
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int *status = atom->rheo_status;
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double *rho = atom->rho;
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double *rho = atom->rho;
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inum = list->inum;
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inum = list->inum;
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@ -290,7 +290,7 @@ void ComputeRHEOInterface::unpack_reverse_comm(int n, int *list, double *buf)
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{
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{
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int i, k, j, m;
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int i, k, j, m;
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double *rho = atom->rho;
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double *rho = atom->rho;
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int *status = atom->status;
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int *status = atom->rheo_status;
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m = 0;
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m = 0;
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for (i = 0; i < n; i++) {
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for (i = 0; i < n; i++) {
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j = list[i];
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j = list[i];
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@ -586,7 +586,7 @@ void ComputeRHEOKernel::compute_peratom()
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int *type = atom->type;
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int *type = atom->type;
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double *mass = atom->mass;
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double *mass = atom->mass;
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double *rho = atom->rho;
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double *rho = atom->rho;
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int *status = atom->status;
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int *status = atom->rheo_status;
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tagint *tag = atom->tag;
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tagint *tag = atom->tag;
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int *ilist, *jlist, *numneigh, **firstneigh;
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int *ilist, *jlist, *numneigh, **firstneigh;
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@ -92,8 +92,9 @@ ComputeRHEOPropertyAtom::ComputeRHEOPropertyAtom(LAMMPS *lmp, int narg, char **a
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for (int iarg = 3; iarg < narg; iarg++) {
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for (int iarg = 3; iarg < narg; iarg++) {
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if (strcmp(arg[iarg], "phase") == 0) {
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if (strcmp(arg[iarg], "phase") == 0) {
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pack_choice[i] = &ComputeRHEOPropertyAtom::pack_phase;
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pack_choice[i] = &ComputeRHEOPropertyAtom::pack_phase;
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} else if (strcmp(arg[iarg], "rho") == 0) {
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} else if (strcmp(arg[iarg], "status") == 0) {
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pack_choice[i] = &ComputeRHEOPropertyAtom::pack_rho;
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// Short hand for "rheo_status"
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pack_choice[i] = &ComputeRHEOPropertyAtom::pack_status;
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} else if (strcmp(arg[iarg], "chi") == 0) {
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} else if (strcmp(arg[iarg], "chi") == 0) {
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interface_flag = 1;
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interface_flag = 1;
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pack_choice[i] = &ComputeRHEOPropertyAtom::pack_chi;
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pack_choice[i] = &ComputeRHEOPropertyAtom::pack_chi;
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@ -111,8 +112,6 @@ ComputeRHEOPropertyAtom::ComputeRHEOPropertyAtom(LAMMPS *lmp, int narg, char **a
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} else if (strcmp(arg[iarg], "pressure") == 0) {
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} else if (strcmp(arg[iarg], "pressure") == 0) {
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pressure_flag = 1;
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pressure_flag = 1;
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pack_choice[i] = &ComputeRHEOPropertyAtom::pack_pressure;
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pack_choice[i] = &ComputeRHEOPropertyAtom::pack_pressure;
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} else if (strcmp(arg[iarg], "viscosity") == 0) {
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pack_choice[i] = &ComputeRHEOPropertyAtom::pack_viscosity;
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} else if (strcmp(arg[iarg], "cv") == 0) {
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} else if (strcmp(arg[iarg], "cv") == 0) {
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thermal_flag = 1;
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thermal_flag = 1;
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pack_choice[i] = &ComputeRHEOPropertyAtom::pack_cv;
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pack_choice[i] = &ComputeRHEOPropertyAtom::pack_cv;
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@ -265,7 +264,7 @@ double ComputeRHEOPropertyAtom::memory_usage()
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|
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void ComputeRHEOPropertyAtom::pack_phase(int n)
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void ComputeRHEOPropertyAtom::pack_phase(int n)
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{
|
{
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int *status = atom->status;
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int *status = atom->rheo_status;
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int *mask = atom->mask;
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int *mask = atom->mask;
|
||||||
int nlocal = atom->nlocal;
|
int nlocal = atom->nlocal;
|
||||||
|
|
||||||
@ -278,14 +277,14 @@ void ComputeRHEOPropertyAtom::pack_phase(int n)
|
|||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
void ComputeRHEOPropertyAtom::pack_rho(int n)
|
void ComputeRHEOPropertyAtom::pack_status(int n)
|
||||||
{
|
{
|
||||||
double *rho = atom->rho;
|
int *status = atom->rheo_status;
|
||||||
int *mask = atom->mask;
|
int *mask = atom->mask;
|
||||||
int nlocal = atom->nlocal;
|
int nlocal = atom->nlocal;
|
||||||
|
|
||||||
for (int i = 0; i < nlocal; i++) {
|
for (int i = 0; i < nlocal; i++) {
|
||||||
if (mask[i] & groupbit) buf[n] = rho[i];
|
if (mask[i] & groupbit) buf[n] = status[i];
|
||||||
else buf[n] = 0.0;
|
else buf[n] = 0.0;
|
||||||
n += nvalues;
|
n += nvalues;
|
||||||
}
|
}
|
||||||
@ -310,7 +309,7 @@ void ComputeRHEOPropertyAtom::pack_chi(int n)
|
|||||||
|
|
||||||
void ComputeRHEOPropertyAtom::pack_surface(int n)
|
void ComputeRHEOPropertyAtom::pack_surface(int n)
|
||||||
{
|
{
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
int *mask = atom->mask;
|
int *mask = atom->mask;
|
||||||
int nlocal = atom->nlocal;
|
int nlocal = atom->nlocal;
|
||||||
|
|
||||||
@ -420,21 +419,6 @@ void ComputeRHEOPropertyAtom::pack_pressure(int n)
|
|||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
void ComputeRHEOPropertyAtom::pack_viscosity(int n)
|
|
||||||
{
|
|
||||||
int *mask = atom->mask;
|
|
||||||
double *viscosity = atom->viscosity;
|
|
||||||
int nlocal = atom->nlocal;
|
|
||||||
|
|
||||||
for (int i = 0; i < nlocal; i++) {
|
|
||||||
if (mask[i] & groupbit) buf[n] = viscosity[i];
|
|
||||||
else buf[n] = 0.0;
|
|
||||||
n += nvalues;
|
|
||||||
}
|
|
||||||
}
|
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
|
||||||
|
|
||||||
void ComputeRHEOPropertyAtom::pack_viscous_stress(int n)
|
void ComputeRHEOPropertyAtom::pack_viscous_stress(int n)
|
||||||
{
|
{
|
||||||
double **gradv = compute_grad->gradv;
|
double **gradv = compute_grad->gradv;
|
||||||
|
|||||||
@ -45,7 +45,7 @@ class ComputeRHEOPropertyAtom : public Compute {
|
|||||||
FnPtrPack *pack_choice; // ptrs to pack functions
|
FnPtrPack *pack_choice; // ptrs to pack functions
|
||||||
|
|
||||||
void pack_phase(int);
|
void pack_phase(int);
|
||||||
void pack_rho(int);
|
void pack_status(int);
|
||||||
void pack_chi(int);
|
void pack_chi(int);
|
||||||
void pack_surface(int);
|
void pack_surface(int);
|
||||||
void pack_surface_r(int);
|
void pack_surface_r(int);
|
||||||
@ -56,7 +56,6 @@ class ComputeRHEOPropertyAtom : public Compute {
|
|||||||
void pack_shift_v(int);
|
void pack_shift_v(int);
|
||||||
void pack_gradv(int);
|
void pack_gradv(int);
|
||||||
void pack_pressure(int);
|
void pack_pressure(int);
|
||||||
void pack_viscosity(int);
|
|
||||||
void pack_viscous_stress(int);
|
void pack_viscous_stress(int);
|
||||||
void pack_total_stress(int);
|
void pack_total_stress(int);
|
||||||
void pack_nbond_shell(int);
|
void pack_nbond_shell(int);
|
||||||
|
|||||||
@ -106,7 +106,7 @@ void ComputeRHEOSurface::compute_peratom()
|
|||||||
int nlocal = atom->nlocal;
|
int nlocal = atom->nlocal;
|
||||||
|
|
||||||
double **x = atom->x;
|
double **x = atom->x;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
int newton = force->newton;
|
int newton = force->newton;
|
||||||
int dim = domain->dimension;
|
int dim = domain->dimension;
|
||||||
int *mask = atom->mask;
|
int *mask = atom->mask;
|
||||||
@ -312,7 +312,7 @@ int ComputeRHEOSurface::pack_reverse_comm(int n, int first, double *buf)
|
|||||||
{
|
{
|
||||||
int i,a,b,k,m,last;
|
int i,a,b,k,m,last;
|
||||||
int dim = domain->dimension;
|
int dim = domain->dimension;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
|
|
||||||
m = 0;
|
m = 0;
|
||||||
last = first + n;
|
last = first + n;
|
||||||
@ -336,7 +336,7 @@ void ComputeRHEOSurface::unpack_reverse_comm(int n, int *list, double *buf)
|
|||||||
{
|
{
|
||||||
int i,a,b,k,j,m;
|
int i,a,b,k,j,m;
|
||||||
int dim = domain->dimension;
|
int dim = domain->dimension;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
int tmp1;
|
int tmp1;
|
||||||
double tmp2;
|
double tmp2;
|
||||||
|
|
||||||
@ -367,7 +367,7 @@ int ComputeRHEOSurface::pack_forward_comm(int n, int *list, double *buf,
|
|||||||
int /*pbc_flag*/, int * /*pbc*/)
|
int /*pbc_flag*/, int * /*pbc*/)
|
||||||
{
|
{
|
||||||
int i,j,a,b,k,m;
|
int i,j,a,b,k,m;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
m = 0;
|
m = 0;
|
||||||
|
|
||||||
for (i = 0; i < n; i++) {
|
for (i = 0; i < n; i++) {
|
||||||
@ -387,7 +387,7 @@ int ComputeRHEOSurface::pack_forward_comm(int n, int *list, double *buf,
|
|||||||
void ComputeRHEOSurface::unpack_forward_comm(int n, int first, double *buf)
|
void ComputeRHEOSurface::unpack_forward_comm(int n, int first, double *buf)
|
||||||
{
|
{
|
||||||
int i, k, a, b, m, last;
|
int i, k, a, b, m, last;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
|
|
||||||
m = 0;
|
m = 0;
|
||||||
last = first + n;
|
last = first + n;
|
||||||
|
|||||||
@ -102,7 +102,7 @@ void ComputeRHEOVShift::compute_peratom()
|
|||||||
int inum, *ilist, *numneigh, **firstneigh;
|
int inum, *ilist, *numneigh, **firstneigh;
|
||||||
|
|
||||||
int *type = atom->type;
|
int *type = atom->type;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
int *mask = atom->mask;
|
int *mask = atom->mask;
|
||||||
double **x = atom->x;
|
double **x = atom->x;
|
||||||
double **v = atom->v;
|
double **v = atom->v;
|
||||||
@ -231,7 +231,7 @@ void ComputeRHEOVShift::correct_surfaces()
|
|||||||
|
|
||||||
int i, a, b;
|
int i, a, b;
|
||||||
|
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
int *mask = atom->mask;
|
int *mask = atom->mask;
|
||||||
double **nsurface = compute_surface->nsurface;
|
double **nsurface = compute_surface->nsurface;
|
||||||
|
|
||||||
|
|||||||
@ -86,7 +86,7 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
|
|||||||
error->all(FLERR, "fix rheo command requires atom_style with density");
|
error->all(FLERR, "fix rheo command requires atom_style with density");
|
||||||
if (atom->viscosity_flag != 1)
|
if (atom->viscosity_flag != 1)
|
||||||
error->all(FLERR, "fix rheo command requires atom_style with viscosity");
|
error->all(FLERR, "fix rheo command requires atom_style with viscosity");
|
||||||
if (atom->status_flag != 1)
|
if (atom->rheo_status_flag != 1)
|
||||||
error->all(FLERR, "fix rheo command requires atom_style with status");
|
error->all(FLERR, "fix rheo command requires atom_style with status");
|
||||||
|
|
||||||
if (narg < 5)
|
if (narg < 5)
|
||||||
@ -235,7 +235,7 @@ void FixRHEO::init()
|
|||||||
if (modify->get_fix_by_style("^rheo$").size() > 1)
|
if (modify->get_fix_by_style("^rheo$").size() > 1)
|
||||||
error->all(FLERR, "Can only specify one instance of fix rheo");
|
error->all(FLERR, "Can only specify one instance of fix rheo");
|
||||||
|
|
||||||
if (atom->status_flag != 1)
|
if (atom->rheo_status_flag != 1)
|
||||||
error->all(FLERR,"fix rheo command requires atom property status");
|
error->all(FLERR,"fix rheo command requires atom property status");
|
||||||
if (atom->rho_flag != 1)
|
if (atom->rho_flag != 1)
|
||||||
error->all(FLERR,"fix rheo command requires atom property rho");
|
error->all(FLERR,"fix rheo command requires atom property rho");
|
||||||
@ -309,7 +309,7 @@ void FixRHEO::initial_integrate(int /*vflag*/)
|
|||||||
|
|
||||||
int *type = atom->type;
|
int *type = atom->type;
|
||||||
int *mask = atom->mask;
|
int *mask = atom->mask;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
double **x = atom->x;
|
double **x = atom->x;
|
||||||
double **v = atom->v;
|
double **v = atom->v;
|
||||||
double **f = atom->f;
|
double **f = atom->f;
|
||||||
@ -432,7 +432,7 @@ void FixRHEO::pre_force(int /*vflag*/)
|
|||||||
|
|
||||||
// Remove temporary options
|
// Remove temporary options
|
||||||
int *mask = atom->mask;
|
int *mask = atom->mask;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
int nall = atom->nlocal + atom->nghost;
|
int nall = atom->nlocal + atom->nghost;
|
||||||
for (int i = 0; i < nall; i++)
|
for (int i = 0; i < nall; i++)
|
||||||
if (mask[i] & groupbit)
|
if (mask[i] & groupbit)
|
||||||
@ -467,7 +467,7 @@ void FixRHEO::final_integrate()
|
|||||||
double *rmass = atom->rmass;
|
double *rmass = atom->rmass;
|
||||||
int *type = atom->type;
|
int *type = atom->type;
|
||||||
int *mask = atom->mask;
|
int *mask = atom->mask;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
|
|
||||||
int rmass_flag = atom->rmass_flag;
|
int rmass_flag = atom->rmass_flag;
|
||||||
int dim = domain->dimension;
|
int dim = domain->dimension;
|
||||||
|
|||||||
@ -163,7 +163,7 @@ void FixRHEOOxidation::post_integrate()
|
|||||||
int **bond_type = atom->bond_type;
|
int **bond_type = atom->bond_type;
|
||||||
int *num_bond = atom->num_bond;
|
int *num_bond = atom->num_bond;
|
||||||
int *mask = atom->mask;
|
int *mask = atom->mask;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
double *rsurface = compute_surface->rsurface;
|
double *rsurface = compute_surface->rsurface;
|
||||||
double **x = atom->x;
|
double **x = atom->x;
|
||||||
|
|
||||||
@ -255,7 +255,7 @@ void FixRHEOOxidation::post_integrate()
|
|||||||
|
|
||||||
void FixRHEOOxidation::post_force(int /*vflag*/)
|
void FixRHEOOxidation::post_force(int /*vflag*/)
|
||||||
{
|
{
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
int *num_bond = atom->num_bond;
|
int *num_bond = atom->num_bond;
|
||||||
for (int i = 0; i < atom->nlocal; i++)
|
for (int i = 0; i < atom->nlocal; i++)
|
||||||
if (num_bond[i] != 0)
|
if (num_bond[i] != 0)
|
||||||
|
|||||||
@ -326,7 +326,7 @@ void FixRHEOThermal::initial_integrate(int /*vflag*/)
|
|||||||
if (!fix_rheo->shift_flag) return;
|
if (!fix_rheo->shift_flag) return;
|
||||||
int i, a;
|
int i, a;
|
||||||
|
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
double *energy = atom->esph;
|
double *energy = atom->esph;
|
||||||
double **grade = compute_grad->grade;
|
double **grade = compute_grad->grade;
|
||||||
double **vshift = compute_vshift->vshift;
|
double **vshift = compute_vshift->vshift;
|
||||||
@ -351,7 +351,7 @@ void FixRHEOThermal::post_integrate()
|
|||||||
int i, itype;
|
int i, itype;
|
||||||
double cvi, Tci, Ti, Li;
|
double cvi, Tci, Ti, Li;
|
||||||
|
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
double *energy = atom->esph;
|
double *energy = atom->esph;
|
||||||
double *temperature = atom->temperature;
|
double *temperature = atom->temperature;
|
||||||
double *heatflow = atom->heatflow;
|
double *heatflow = atom->heatflow;
|
||||||
@ -466,7 +466,7 @@ void FixRHEOThermal::pre_force(int /*vflag*/)
|
|||||||
double *energy = atom->esph;
|
double *energy = atom->esph;
|
||||||
double *temperature = atom->temperature;
|
double *temperature = atom->temperature;
|
||||||
int *type = atom->type;
|
int *type = atom->type;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
|
|
||||||
int nlocal = atom->nlocal;
|
int nlocal = atom->nlocal;
|
||||||
int nall = nlocal + atom->nghost;
|
int nall = nlocal + atom->nghost;
|
||||||
@ -494,7 +494,7 @@ void FixRHEOThermal::pre_force(int /*vflag*/)
|
|||||||
|
|
||||||
void FixRHEOThermal::final_integrate()
|
void FixRHEOThermal::final_integrate()
|
||||||
{
|
{
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
double *energy = atom->esph;
|
double *energy = atom->esph;
|
||||||
double *heatflow = atom->heatflow;
|
double *heatflow = atom->heatflow;
|
||||||
|
|
||||||
@ -520,7 +520,7 @@ void FixRHEOThermal::break_bonds()
|
|||||||
int m, n, nmax, i, j, melti, meltj;
|
int m, n, nmax, i, j, melti, meltj;
|
||||||
|
|
||||||
tagint *tag = atom->tag;
|
tagint *tag = atom->tag;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
int **bond_type = atom->bond_type;
|
int **bond_type = atom->bond_type;
|
||||||
tagint **bond_atom = atom->bond_atom;
|
tagint **bond_atom = atom->bond_atom;
|
||||||
int *num_bond = atom->num_bond;
|
int *num_bond = atom->num_bond;
|
||||||
@ -649,7 +649,7 @@ void FixRHEOThermal::create_bonds()
|
|||||||
|
|
||||||
tagint *tag = atom->tag;
|
tagint *tag = atom->tag;
|
||||||
tagint **bond_atom = atom->bond_atom;
|
tagint **bond_atom = atom->bond_atom;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
int **bond_type = atom->bond_type;
|
int **bond_type = atom->bond_type;
|
||||||
int *num_bond = atom->num_bond;
|
int *num_bond = atom->num_bond;
|
||||||
double **x = atom->x;
|
double **x = atom->x;
|
||||||
@ -754,7 +754,7 @@ int FixRHEOThermal::pack_forward_comm(int n, int *list, double *buf,
|
|||||||
int /*pbc_flag*/, int * /*pbc*/)
|
int /*pbc_flag*/, int * /*pbc*/)
|
||||||
{
|
{
|
||||||
int i, j, k, m;
|
int i, j, k, m;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
double **x = atom->x;
|
double **x = atom->x;
|
||||||
m = 0;
|
m = 0;
|
||||||
|
|
||||||
@ -773,7 +773,7 @@ int FixRHEOThermal::pack_forward_comm(int n, int *list, double *buf,
|
|||||||
void FixRHEOThermal::unpack_forward_comm(int n, int first, double *buf)
|
void FixRHEOThermal::unpack_forward_comm(int n, int first, double *buf)
|
||||||
{
|
{
|
||||||
int i, k, m, last;
|
int i, k, m, last;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
double **x = atom->x;
|
double **x = atom->x;
|
||||||
m = 0;
|
m = 0;
|
||||||
last = first + n;
|
last = first + n;
|
||||||
|
|||||||
@ -110,7 +110,7 @@ void PairRHEO::compute(int eflag, int vflag)
|
|||||||
double *heatflow = atom->heatflow;
|
double *heatflow = atom->heatflow;
|
||||||
double *special_lj = force->special_lj;
|
double *special_lj = force->special_lj;
|
||||||
int *type = atom->type;
|
int *type = atom->type;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
tagint *tag = atom->tag;
|
tagint *tag = atom->tag;
|
||||||
|
|
||||||
double **fp_store, *chi;
|
double **fp_store, *chi;
|
||||||
|
|||||||
@ -74,7 +74,7 @@ void PairRHEOSolid::compute(int eflag, int vflag)
|
|||||||
double **v = atom->v;
|
double **v = atom->v;
|
||||||
double **f = atom->f;
|
double **f = atom->f;
|
||||||
int *type = atom->type;
|
int *type = atom->type;
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
int nlocal = atom->nlocal;
|
int nlocal = atom->nlocal;
|
||||||
int newton_pair = force->newton_pair;
|
int newton_pair = force->newton_pair;
|
||||||
double *special_lj = force->special_lj;
|
double *special_lj = force->special_lj;
|
||||||
@ -223,7 +223,7 @@ void PairRHEOSolid::init_style()
|
|||||||
if (comm->ghost_velocity == 0)
|
if (comm->ghost_velocity == 0)
|
||||||
error->all(FLERR,"Pair rheo/solid requires ghost atoms store velocity");
|
error->all(FLERR,"Pair rheo/solid requires ghost atoms store velocity");
|
||||||
|
|
||||||
if (!atom->status_flag)
|
if (!atom->rheo_status_flag)
|
||||||
error->all(FLERR,"Pair rheo/solid requires atom_style rheo");
|
error->all(FLERR,"Pair rheo/solid requires atom_style rheo");
|
||||||
|
|
||||||
neighbor->add_request(this);
|
neighbor->add_request(this);
|
||||||
@ -328,7 +328,7 @@ double PairRHEOSolid::single(int i, int j, int itype, int jtype, double rsq, dou
|
|||||||
|
|
||||||
if (rsq > cutsq[itype][jtype]) return 0.0;
|
if (rsq > cutsq[itype][jtype]) return 0.0;
|
||||||
|
|
||||||
int *status = atom->status;
|
int *status = atom->rheo_status;
|
||||||
if (!(status[i] & STATUS_SOLID)) return 0.0;
|
if (!(status[i] & STATUS_SOLID)) return 0.0;
|
||||||
if (!(status[j] & STATUS_SOLID)) return 0.0;
|
if (!(status[j] & STATUS_SOLID)) return 0.0;
|
||||||
|
|
||||||
|
|||||||
10
src/atom.cpp
10
src/atom.cpp
@ -200,7 +200,7 @@ Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp), atom_style(nullptr), avec(nullptr), a
|
|||||||
|
|
||||||
// RHEO package
|
// RHEO package
|
||||||
|
|
||||||
status = nullptr;
|
rheo_status = nullptr;
|
||||||
conductivity = nullptr;
|
conductivity = nullptr;
|
||||||
pressure = nullptr;
|
pressure = nullptr;
|
||||||
viscosity = nullptr;
|
viscosity = nullptr;
|
||||||
@ -538,7 +538,7 @@ void Atom::peratom_create()
|
|||||||
|
|
||||||
// RHEO package
|
// RHEO package
|
||||||
|
|
||||||
add_peratom("status",&status,INT,0);
|
add_peratom("rheo_status",&rheo_status,INT,0);
|
||||||
add_peratom("conductivity",&conductivity,DOUBLE,0);
|
add_peratom("conductivity",&conductivity,DOUBLE,0);
|
||||||
add_peratom("pressure",&pressure,DOUBLE,0);
|
add_peratom("pressure",&pressure,DOUBLE,0);
|
||||||
add_peratom("viscosity",&viscosity,DOUBLE,0);
|
add_peratom("viscosity",&viscosity,DOUBLE,0);
|
||||||
@ -648,7 +648,7 @@ void Atom::set_atomflag_defaults()
|
|||||||
temperature_flag = heatflow_flag = 0;
|
temperature_flag = heatflow_flag = 0;
|
||||||
vfrac_flag = spin_flag = eradius_flag = ervel_flag = erforce_flag = 0;
|
vfrac_flag = spin_flag = eradius_flag = ervel_flag = erforce_flag = 0;
|
||||||
cs_flag = csforce_flag = vforce_flag = ervelforce_flag = etag_flag = 0;
|
cs_flag = csforce_flag = vforce_flag = ervelforce_flag = etag_flag = 0;
|
||||||
status_flag = conductivity_flag = pressure_flag = viscosity_flag = 0;
|
rheo_status_flag = conductivity_flag = pressure_flag = viscosity_flag = 0;
|
||||||
rho_flag = esph_flag = cv_flag = vest_flag = 0;
|
rho_flag = esph_flag = cv_flag = vest_flag = 0;
|
||||||
dpd_flag = edpd_flag = tdpd_flag = 0;
|
dpd_flag = edpd_flag = tdpd_flag = 0;
|
||||||
sp_flag = 0;
|
sp_flag = 0;
|
||||||
@ -3065,7 +3065,7 @@ void *Atom::extract(const char *name)
|
|||||||
|
|
||||||
// RHEO package
|
// RHEO package
|
||||||
|
|
||||||
if (strcmp(name,"status") == 0) return (void *) status;
|
if (strcmp(name,"rheo_status") == 0) return (void *) rheo_status;
|
||||||
if (strcmp(name,"conductivity") == 0) return (void *) conductivity;
|
if (strcmp(name,"conductivity") == 0) return (void *) conductivity;
|
||||||
if (strcmp(name,"pressure") == 0) return (void *) pressure;
|
if (strcmp(name,"pressure") == 0) return (void *) pressure;
|
||||||
if (strcmp(name,"viscosity") == 0) return (void *) viscosity;
|
if (strcmp(name,"viscosity") == 0) return (void *) viscosity;
|
||||||
@ -3194,7 +3194,7 @@ int Atom::extract_datatype(const char *name)
|
|||||||
|
|
||||||
// RHEO package
|
// RHEO package
|
||||||
|
|
||||||
if (strcmp(name,"status") == 0) return LAMMPS_INT;
|
if (strcmp(name,"rheo_status") == 0) return LAMMPS_INT;
|
||||||
if (strcmp(name,"conductivity") == 0) return LAMMPS_DOUBLE;
|
if (strcmp(name,"conductivity") == 0) return LAMMPS_DOUBLE;
|
||||||
if (strcmp(name,"pressure") == 0) return LAMMPS_DOUBLE;
|
if (strcmp(name,"pressure") == 0) return LAMMPS_DOUBLE;
|
||||||
if (strcmp(name,"viscosity") == 0) return LAMMPS_DOUBLE;
|
if (strcmp(name,"viscosity") == 0) return LAMMPS_DOUBLE;
|
||||||
|
|||||||
@ -157,7 +157,7 @@ class Atom : protected Pointers {
|
|||||||
|
|
||||||
// RHEO package
|
// RHEO package
|
||||||
|
|
||||||
int *status;
|
int *rheo_status;
|
||||||
double *conductivity;
|
double *conductivity;
|
||||||
double *pressure;
|
double *pressure;
|
||||||
double *viscosity;
|
double *viscosity;
|
||||||
@ -197,7 +197,7 @@ class Atom : protected Pointers {
|
|||||||
int temperature_flag, heatflow_flag;
|
int temperature_flag, heatflow_flag;
|
||||||
int vfrac_flag, spin_flag, eradius_flag, ervel_flag, erforce_flag;
|
int vfrac_flag, spin_flag, eradius_flag, ervel_flag, erforce_flag;
|
||||||
int cs_flag, csforce_flag, vforce_flag, ervelforce_flag, etag_flag;
|
int cs_flag, csforce_flag, vforce_flag, ervelforce_flag, etag_flag;
|
||||||
int status_flag, conductivity_flag, pressure_flag, viscosity_flag;
|
int rheo_status_flag, conductivity_flag, pressure_flag, viscosity_flag;
|
||||||
int rho_flag, esph_flag, cv_flag, vest_flag;
|
int rho_flag, esph_flag, cv_flag, vest_flag;
|
||||||
int dpd_flag, edpd_flag, tdpd_flag;
|
int dpd_flag, edpd_flag, tdpd_flag;
|
||||||
int mesont_flag;
|
int mesont_flag;
|
||||||
|
|||||||
@ -526,7 +526,7 @@ void Set::command(int narg, char **arg)
|
|||||||
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set rheo/status", error);
|
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set rheo/status", error);
|
||||||
if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
|
if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
|
||||||
else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
|
else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
|
||||||
if (!atom->status_flag)
|
if (!atom->rheo_status_flag)
|
||||||
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
|
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
|
||||||
set(RHEO_STATUS);
|
set(RHEO_STATUS);
|
||||||
iarg += 2;
|
iarg += 2;
|
||||||
@ -901,7 +901,7 @@ void Set::set(int keyword)
|
|||||||
else if (keyword == RHEO_STATUS) {
|
else if (keyword == RHEO_STATUS) {
|
||||||
if (ivalue != 0 && ivalue != 1)
|
if (ivalue != 0 && ivalue != 1)
|
||||||
error->one(FLERR,"Invalid value {} in set command for rheo/status", ivalue);
|
error->one(FLERR,"Invalid value {} in set command for rheo/status", ivalue);
|
||||||
atom->status[i] = ivalue;
|
atom->rheo_status[i] = ivalue;
|
||||||
}
|
}
|
||||||
|
|
||||||
else if (keyword == SPH_E) atom->esph[i] = dvalue;
|
else if (keyword == SPH_E) atom->esph[i] = dvalue;
|
||||||
|
|||||||
Reference in New Issue
Block a user