Adding cmake options, fixing a few misc errors

cmake/CMakeLists.txt

@@ -295,6 +295,7 @@ set(STANDARD_PACKAGES
   REACTION
   REAXFF
   REPLICA
+  RHEO
   RIGID
   SCAFACOS
   SHOCK

cmake/presets/all_off.cmake

@@ -83,6 +83,7 @@ set(ALL_PACKAGES
   REACTION
   REAXFF
   REPLICA
+  RHEO
   RIGID
   SCAFACOS
   SHOCK

cmake/presets/all_on.cmake

@@ -85,6 +85,7 @@ set(ALL_PACKAGES
   REACTION
   REAXFF
   REPLICA
+  RHEO
   RIGID
   SCAFACOS
   SHOCK

cmake/presets/mingw-cross.cmake

@@ -67,6 +67,7 @@ set(WIN_PACKAGES
   REACTION
   REAXFF
   REPLICA
+  RHEO
   RIGID
   SHOCK
   SMTBQ

cmake/presets/most.cmake

@@ -58,6 +58,7 @@ set(ALL_PACKAGES
   REACTION
   REAXFF
   REPLICA
+  RHEO
   RIGID
   SHOCK
   SPH

cmake/presets/windows.cmake

@@ -56,6 +56,7 @@ set(WIN_PACKAGES
   REACTION
   REAXFF
   REPLICA
+  RHEO
   RIGID
   SHOCK
   SMTBQ

src/.gitignore

@@ -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

src/RHEO/compute_rheo_grad.h

@@ -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;
 

src/RHEO/compute_rheo_interface.h

@@ -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;
 };
 

src/RHEO/compute_rheo_kernel.h

@@ -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);
 

src/RHEO/compute_rheo_rho_sum.h

@@ -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;
 };
 

src/RHEO/compute_rheo_surface.h

@@ -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;
 };

src/RHEO/compute_rheo_vshift.h

@@ -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;
 };

src/RHEO/fix_rheo.cpp

@@ -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()

src/RHEO/fix_rheo.h

@@ -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 phasemask = 0xFFFFFFF0;
-  int surfacemask = FFFFFF0F;
+  int surfacemask = 0xFFFFFF0F;
 
   // Accessory fixes/computes
   int thermal_flag;