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Adding cmake options, fixing a few misc errors

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This commit is contained in:
jtclemm
2023-04-20 20:15:17 -06:00
parent de0e4bb170
commit 35d1178cfa
15 changed files with 47 additions and 18 deletions
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1
cmake/CMakeLists.txt
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@ -295,6 +295,7 @@ set(STANDARD_PACKAGES
REACTION
REAXFF
REPLICA
RHEO
RIGID
SCAFACOS
SHOCK

1
cmake/presets/all_off.cmake
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@ -83,6 +83,7 @@ set(ALL_PACKAGES
REACTION
REAXFF
REPLICA
RHEO
RIGID
SCAFACOS
SHOCK

1
cmake/presets/all_on.cmake
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@ -85,6 +85,7 @@ set(ALL_PACKAGES
REACTION
REAXFF
REPLICA
RHEO
RIGID
SCAFACOS
SHOCK

1
cmake/presets/mingw-cross.cmake
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@ -67,6 +67,7 @@ set(WIN_PACKAGES
REACTION
REAXFF
REPLICA
RHEO
RIGID
SHOCK
SMTBQ

1
cmake/presets/most.cmake
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@ -58,6 +58,7 @@ set(ALL_PACKAGES
REACTION
REAXFF
REPLICA
RHEO
RIGID
SHOCK
SPH

1
cmake/presets/windows.cmake
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@ -56,6 +56,7 @@ set(WIN_PACKAGES
REACTION
REAXFF
REPLICA
RHEO
RIGID
SHOCK
SMTBQ

25
src/.gitignore vendored
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@ -197,6 +197,31 @@
/pair_tdpd.cpp
/pair_tdpd.h
/atom_vec_rheo.cpp
/atom_vec_rheo.h
/compute_rheo_grad.cpp
/compute_rheo_grad.h
/compute_rheo_interface.cpp
/compute_rheo_interface.h
/compute_rheo_kernel.cpp
/compute_rheo_kernel.h
/compute_rheo_rho_sum.cpp
/compute_rheo_rho_sum.h
/compute_rheo_surface.cpp
/compute_rheo_surface.h
/compute_rheo_vshift.cpp
/compute_rheo_vshift.h
/fix_rheo.cpp
/fix_rheo.h
/fix_rheo_pressure.cpp
/fix_rheo_pressure.h
/fix_rheo_thermal.cpp
/fix_rheo_thermal.h
/fix_rheo_viscosity.cpp
/fix_rheo_viscosity.h
/pair_rheo.cpp
/pair_rheo.h
/compute_grid.cpp
/compute_grid.h
/compute_grid_local.cpp

2
src/RHEO/compute_rheo_grad.h
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@ -42,13 +42,13 @@ class ComputeRHEOGrad : public Compute {
double **gradr;
double **gradt;
double **gradn;
class FixRHEO *fix_rheo;
private:
int comm_stage, ncomm_grad, ncomm_field, nmax_old;
double cut, cutsq, rho0;
class NeighList *list;
class FixRHEO *fix_rheo;
class ComputeRHEOKernel *compute_kernel;
class ComputeRHEOInterface *compute_interface;

2
src/RHEO/compute_rheo_interface.h
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@ -41,6 +41,7 @@ class ComputeRHEOInterface : public Compute {
void store_forces();
double *chi, **f_pressure;
class FixRHEO *fix_rheo;
private:
int nmax_old, comm_stage;
@ -50,7 +51,6 @@ class ComputeRHEOInterface : public Compute {
char *id_fix_pa;
class NeighList *list;
class FixRHEO *fix_rheo;
class ComputeRHEOKernel *compute_kernel;
};

2
src/RHEO/compute_rheo_kernel.h
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@ -45,6 +45,7 @@ class ComputeRHEOKernel : public Compute {
double dWij[3], dWji[3], Wij, Wji;
int correction_order;
int *coordination;
class FixRHEO *fix_rheo;
private:
int comm_stage, comm_forward_save;
@ -60,7 +61,6 @@ class ComputeRHEOKernel : public Compute {
class NeighList *list;
class ComputeRHEOInterface *compute_interface;
class FixRHEO *fix_rheo;
int check_corrections(int);

3
src/RHEO/compute_rheo_rho_sum.h
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@ -36,11 +36,12 @@ class ComputeRHEORhoSum : public Compute {
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
class FixRHEO *fix_rheo;
private:
double cut, cutsq;
class NeighList *list;
class FixRHEO *fix_rheo;
class ComputeRHEOKernel *compute_kernel;
};

2
src/RHEO/compute_rheo_surface.h
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@ -37,6 +37,7 @@ class ComputeRHEOSurface : public Compute {
void unpack_forward_comm(int, int, double *) override;
double **nsurface, **rsurface;
class FixRHEO *fix_rheo;
private:
double cut, cutsq, rho0, threshold_divr;
@ -45,7 +46,6 @@ class ComputeRHEOSurface : public Compute {
int threshold_style, comm_stage;
class NeighList *list;
class FixRHEO *fix_rheo;
class ComputeRHEOKernel *compute_kernel;
class ComputeRHEOSolids *compute_solids;
};

3
src/RHEO/compute_rheo_vshift.h
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@ -37,13 +37,14 @@ class ComputeRHEOVShift : public Compute {
void correct_surfaces();
double **vshift;
class FixRHEO *fix_rheo;
private:
int nmax_old;
double dtv, cut, cutsq, cutthird;
int surface_flag;
class NeighList *list;
class FixRHEO *fix_rheo;
class ComputeRHEOInterface *compute_interface ;
class ComputeRHEOKernel *compute_kernel;
};

8
src/RHEO/fix_rheo.cpp
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@ -23,7 +23,7 @@
#include "compute_rheo_interface.h"
#include "compute_rheo_surface.h"
#include "compute_rheo_kernel.h"
#include "compute_rheo_rhosum.h"
#include "compute_rheo_rho_sum.h"
#include "compute_rheo_vshift.h"
#include "domain.h"
#include "error.h"
@ -46,7 +46,6 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
viscosity_fix_defined = 0;
pressure_fix_defined = 0;
thermal_fix_defined = 0;
surface_fix_defined = 0;
thermal_flag = 0;
rhosum_flag = 0;
@ -104,9 +103,6 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
interface_flag = 1;
} else if (strcmp(arg[iarg],"rhosum") == 0) {
rhosum_flag = 1;
if(iarg + 1 >= narg) error->all(FLERR,"Illegal rhosum option in fix rheo");
rhosum_zmin = utils::inumeric(FLERR,arg[iarg + 1],false,lmp);
iarg += 1;
} else if (strcmp(arg[iarg],"rho0") == 0) {
if(iarg + 1 >= narg) error->all(FLERR,"Illegal rho0 option in fix rheo");
rho0 = utils::numeric(FLERR,arg[iarg + 1],false,lmp);
@ -207,7 +203,7 @@ void FixRHEO::setup_pre_force(int /*vflag*/)
/* ---------------------------------------------------------------------- */
void FixRHEO::setup()
void FixRHEO::setup(int /*vflag*/)
{
// Confirm all accessory fixes are defined
// Note: these fixes set this flag in setup_pre_force()

12
src/RHEO/fix_rheo.h
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@ -32,7 +32,7 @@ class FixRHEO : public Fix {
void post_constructor() override;
void init() override;
void setup_pre_force(int) override;
void setup() override;
void setup(int) override;
void pre_force(int) override;
void initial_integrate(int) override;
void final_integrate() override;
@ -40,7 +40,7 @@ class FixRHEO : public Fix {
// Model parameters
double h, rho0, csq;
int zmin_kernel, zmin_rhosum, zmin_surface;
int zmin_kernel, zmin_surface;
int kernel_style, surface_style;
double divr_surface;
enum {QUINTIC, CRK0, CRK1, CRK2};
@ -52,7 +52,7 @@ class FixRHEO : public Fix {
STATUS_FLUID = 1 << 0,
STATUS_REACTIVE = 1 << 1,
STATUS_SOLID = 1 << 2,
STATUS_FREEZING = 1 << 3
STATUS_FREEZING = 1 << 3,
// Surface status
STATUS_BULK = 1 << 4,
@ -62,10 +62,10 @@ class FixRHEO : public Fix {
// Temporary status options - reset in preforce
STATUS_SHIFT = 1 << 8,
STATUS_NO_FORCE = 1 << 9,
STATUS_NO_FORCE = 1 << 9
};
int phasemask = FFFFFFF0;
int surfacemask = FFFFFF0F;
int phasemask = 0xFFFFFFF0;
int surfacemask = 0xFFFFFF0F;
// Accessory fixes/computes
int thermal_flag;