kspace refactor compiles for KSPACE and USER-OMP

src/KSPACE/fix_tune_kspace.cpp

@@ -273,7 +273,8 @@ void FixTuneKspace::update_kspace_style(char *new_kspace_style,
 
   // delete old kspace style and create new one
 
-  force->create_kspace(narg,arg,1);
+  force->create_kspace(arg[0],1);
+  force->kspace->settings(narg-1,&arg[1]);
   force->kspace->differentiation_flag = old_differentiation_flag;
   force->kspace->slabflag = old_slabflag;
   force->kspace->slab_volfactor = old_slab_volfactor;

src/KSPACE/msm.cpp

@@ -111,6 +111,7 @@ MSM::MSM(LAMMPS *lmp) : KSpace(lmp),
   order = 10;
 }
 
+/* ---------------------------------------------------------------------- */
 
 void MSM::settings(int narg, char **arg)
 {
@@ -118,7 +119,6 @@ void MSM::settings(int narg, char **arg)
   accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
 }
 
-
 /* ----------------------------------------------------------------------
    free all memory
 ------------------------------------------------------------------------- */

src/KSPACE/msm_cg.cpp

@@ -42,18 +42,27 @@ enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM};
 
 /* ---------------------------------------------------------------------- */
 
-MSMCG::MSMCG(LAMMPS *lmp, int narg, char **arg) : MSM(lmp, narg, arg),
+MSMCG::MSMCG(LAMMPS *lmp) : MSM(lmp),
   is_charged(NULL)
+{
+  triclinic_support = 0;
+
+  num_charged = -1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MSMCG::settings(int narg, char **arg)
 {
   if ((narg < 1) || (narg > 2))
     error->all(FLERR,"Illegal kspace_style msm/cg command");
 
-  triclinic_support = 0;
+  // first argument is processed in parent class
+
+  MSM::settings(narg,arg);
 
   if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1]));
   else smallq = SMALLQ;
-
-  num_charged = -1;
 }
 
 /* ----------------------------------------------------------------------

src/KSPACE/msm_cg.h

@@ -26,8 +26,9 @@ namespace LAMMPS_NS {
 
 class MSMCG : public MSM {
  public:
-  MSMCG(class LAMMPS *, int, char **);
+  MSMCG(class LAMMPS *);
   virtual ~MSMCG();
+  virtual void settings(int, char **);
   virtual void compute(int, int);
   virtual double memory_usage();
 

src/KSPACE/pppm.cpp

@@ -64,7 +64,7 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
 
 /* ---------------------------------------------------------------------- */
 
-PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
+PPPM::PPPM(LAMMPS *lmp) : KSpace(lmp),
   factors(NULL), density_brick(NULL), vdx_brick(NULL), vdy_brick(NULL), vdz_brick(NULL),
   u_brick(NULL), v0_brick(NULL), v1_brick(NULL), v2_brick(NULL), v3_brick(NULL),
   v4_brick(NULL), v5_brick(NULL), greensfn(NULL), vg(NULL), fkx(NULL), fky(NULL),
@@ -78,14 +78,10 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
   peratom_allocate_flag = 0;
   group_allocate_flag = 0;
 
-  if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
-
   pppmflag = 1;
   group_group_enable = 1;
   triclinic = domain->triclinic;
 
-  accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
-
   nfactors = 3;
   factors = new int[nfactors];
   factors[0] = 2;
@@ -161,6 +157,14 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
   acons[7][6] = 4887769399.0 / 37838389248.0;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void PPPM::settings(int narg, char **arg)
+{
+  if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
+  accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
+}
+
 /* ----------------------------------------------------------------------
    free all memory
 ------------------------------------------------------------------------- */

src/KSPACE/pppm.h

@@ -37,8 +37,9 @@ namespace LAMMPS_NS {
 
 class PPPM : public KSpace {
  public:
-  PPPM(class LAMMPS *, int, char **);
+  PPPM(class LAMMPS *);
   virtual ~PPPM();
+  virtual void settings(int, char **);
   virtual void init();
   virtual void setup();
   void setup_grid();

src/KSPACE/pppm_cg.cpp

@@ -48,17 +48,26 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
 
 /* ---------------------------------------------------------------------- */
 
-PPPMCG::PPPMCG(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg),
+PPPMCG::PPPMCG(LAMMPS *lmp) : PPPM(lmp),
   is_charged(NULL)
+{
+  num_charged = -1;
+  group_group_enable = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PPPMCG::settings(int narg, char **arg)
 {
   if ((narg < 1) || (narg > 2))
     error->all(FLERR,"Illegal kspace_style pppm/cg command");
 
+  // first argument is processed in parent class
+
+  PPPM::settings(narg,arg);
+
   if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1]));
   else smallq = SMALLQ;
-
-  num_charged = -1;
-  group_group_enable = 1;
 }
 
 /* ----------------------------------------------------------------------

src/KSPACE/pppm_cg.h

@@ -26,8 +26,9 @@ namespace LAMMPS_NS {
 
 class PPPMCG : public PPPM {
  public:
-  PPPMCG(class LAMMPS *, int, char **);
+  PPPMCG(class LAMMPS *);
   virtual ~PPPMCG();
+  virtual void settings(int, char **);
   virtual void compute(int, int);
   virtual double memory_usage();
 

src/KSPACE/pppm_disp.cpp

@@ -63,7 +63,7 @@ enum{FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM,
 
 /* ---------------------------------------------------------------------- */
 
-PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
+PPPMDisp::PPPMDisp(LAMMPS *lmp) : KSpace(lmp),
   factors(NULL), csumi(NULL), cii(NULL), B(NULL), density_brick(NULL), vdx_brick(NULL),
   vdy_brick(NULL), vdz_brick(NULL), density_fft(NULL), u_brick(NULL), v0_brick(NULL),
   v1_brick(NULL), v2_brick(NULL), v3_brick(NULL), v4_brick(NULL), v5_brick(NULL),
@@ -106,11 +106,8 @@ PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
    fft2_6(NULL), remap(NULL), remap_6(NULL), cg(NULL), cg_peratom(NULL), cg_6(NULL),
    cg_peratom_6(NULL), part2grid(NULL), part2grid_6(NULL), boxlo(NULL)
 {
-  if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/disp command");
-
   triclinic_support = 0;
   pppmflag = dispersionflag = 1;
-  accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
 
   nfactors = 3;
   factors = new int[nfactors];
@@ -225,6 +222,14 @@ PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
   memset(function, 0, EWALD_FUNCS*sizeof(int));
 }
 
+/* ---------------------------------------------------------------------- */
+
+void PPPMDisp::settings(int narg, char **arg)
+{
+  if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/disp command");
+  accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
+}
+
 /* ----------------------------------------------------------------------
    free all memory
 ------------------------------------------------------------------------- */

src/KSPACE/pppm_disp.h

@@ -41,11 +41,12 @@ namespace LAMMPS_NS {
 
 class PPPMDisp : public KSpace {
  public:
-  PPPMDisp(class LAMMPS *, int, char **);
+  PPPMDisp(class LAMMPS *);
   virtual ~PPPMDisp();
   virtual void init();
   virtual void setup();
   void setup_grid();
+  virtual void settings(int, char **);
   virtual void compute(int, int);
   virtual int timing_1d(int, double &);
   virtual int timing_3d(int, double &);

src/KSPACE/pppm_disp_tip4p.cpp

@@ -41,8 +41,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-PPPMDispTIP4P::PPPMDispTIP4P(LAMMPS *lmp, int narg, char **arg) :
-  PPPMDisp(lmp, narg, arg)
+PPPMDispTIP4P::PPPMDispTIP4P(LAMMPS *lmp) : PPPMDisp(lmp)
 {
   triclinic_support = 0;
   tip4pflag = 1;

src/KSPACE/pppm_disp_tip4p.h

@@ -26,7 +26,7 @@ namespace LAMMPS_NS {
 
 class PPPMDispTIP4P : public PPPMDisp {
  public:
-  PPPMDispTIP4P(class LAMMPS *, int, char **);
+  PPPMDispTIP4P(class LAMMPS *);
   virtual ~PPPMDispTIP4P () {};
   void init();
 

src/KSPACE/pppm_stagger.cpp

@@ -51,11 +51,10 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
 
 /* ---------------------------------------------------------------------- */
 
-PPPMStagger::PPPMStagger(LAMMPS *lmp, int narg, char **arg) :
-  PPPM(lmp, narg, arg),
+PPPMStagger::PPPMStagger(LAMMPS *lmp) :
+  PPPM(lmp),
   gf_b2(NULL)
 {
-  if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/stagger command");
   stagger_flag = 1;
   group_group_enable = 0;
 

src/KSPACE/pppm_stagger.h

@@ -26,7 +26,7 @@ namespace LAMMPS_NS {
 
 class PPPMStagger : public PPPM {
  public:
-  PPPMStagger(class LAMMPS *, int, char **);
+  PPPMStagger(class LAMMPS *);
   virtual ~PPPMStagger();
   virtual void init();
   virtual void compute(int, int);

src/KSPACE/pppm_tip4p.cpp

@@ -39,8 +39,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-PPPMTIP4P::PPPMTIP4P(LAMMPS *lmp, int narg, char **arg) :
-  PPPM(lmp, narg, arg)
+PPPMTIP4P::PPPMTIP4P(LAMMPS *lmp) : PPPM(lmp)
 {
   triclinic_support = 1;
   tip4pflag = 1;

src/KSPACE/pppm_tip4p.h

@@ -26,7 +26,7 @@ namespace LAMMPS_NS {
 
 class PPPMTIP4P : public PPPM {
  public:
-  PPPMTIP4P(class LAMMPS *, int, char **);
+  PPPMTIP4P(class LAMMPS *);
   virtual ~PPPMTIP4P () {};
   void init();
 

src/USER-OMP/ewald_omp.cpp

@@ -34,8 +34,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-EwaldOMP::EwaldOMP(LAMMPS *lmp, int narg, char **arg)
-  : Ewald(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
+EwaldOMP::EwaldOMP(LAMMPS *lmp) : Ewald(lmp), ThrOMP(lmp, THR_KSPACE)
 {
   triclinic_support = 0;
   suffix_flag |= Suffix::OMP;

src/USER-OMP/ewald_omp.h

@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
 
   class EwaldOMP : public Ewald, public ThrOMP {
  public:
-  EwaldOMP(class LAMMPS *, int, char **);
+  EwaldOMP(class LAMMPS *);
   virtual ~EwaldOMP() { };
   virtual void allocate();
   virtual void compute(int, int);

src/USER-OMP/msm_cg_omp.cpp

@@ -44,18 +44,25 @@ enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM};
 
 /* ---------------------------------------------------------------------- */
 
-MSMCGOMP::MSMCGOMP(LAMMPS *lmp, int narg, char **arg) : MSMOMP(lmp, narg, arg),
+MSMCGOMP::MSMCGOMP(LAMMPS *lmp) : MSMOMP(lmp),
   is_charged(NULL)
+{
+  triclinic_support = 0;
+
+  num_charged = -1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void MSMCGOMP::settings(int narg, char **arg)
 {
   if ((narg < 1) || (narg > 2))
     error->all(FLERR,"Illegal kspace_style msm/cg/omp command");
 
-  triclinic_support = 0;
+  MSMOMP::settings(narg,arg);
 
   if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1]));
   else smallq = SMALLQ;
-
-  num_charged = -1;
 }
 
 /* ----------------------------------------------------------------------

src/USER-OMP/msm_cg_omp.h

@@ -26,8 +26,9 @@ namespace LAMMPS_NS {
 
 class MSMCGOMP : public MSMOMP {
  public:
-  MSMCGOMP(class LAMMPS *, int, char **);
+  MSMCGOMP(class LAMMPS *);
   virtual ~MSMCGOMP();
+  virtual void settings(int, char **);
   virtual void compute(int, int);
   virtual double memory_usage();
 

src/USER-OMP/msm_omp.cpp

@@ -35,8 +35,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-MSMOMP::MSMOMP(LAMMPS *lmp, int narg, char **arg) :
-  MSM(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
+MSMOMP::MSMOMP(LAMMPS *lmp) : MSM(lmp), ThrOMP(lmp, THR_KSPACE)
 {
   triclinic_support = 0;
   suffix_flag |= Suffix::OMP;

src/USER-OMP/msm_omp.h

@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
 
   class MSMOMP : public MSM, public ThrOMP {
  public:
-  MSMOMP(class LAMMPS *, int, char **);
+  MSMOMP(class LAMMPS *);
   virtual ~MSMOMP () {};
 
  protected:
@@ -51,4 +51,4 @@ E: Must use 'kspace_modify pressure/scalar no' with kspace_style msm/omp
 
 The kspace scalar pressure option is not compatible with kspace_style msm/omp.
 
-*/
+*/

src/USER-OMP/pppm_cg_omp.cpp

@@ -46,8 +46,7 @@ using namespace MathSpecial;
 
 /* ---------------------------------------------------------------------- */
 
-PPPMCGOMP::PPPMCGOMP(LAMMPS *lmp, int narg, char **arg) :
-  PPPMCG(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
+PPPMCGOMP::PPPMCGOMP(LAMMPS *lmp) : PPPMCG(lmp), ThrOMP(lmp, THR_KSPACE)
 {
   triclinic_support = 0;
   suffix_flag |= Suffix::OMP;

src/USER-OMP/pppm_cg_omp.h

@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
 
 class PPPMCGOMP : public PPPMCG, public ThrOMP {
  public:
-  PPPMCGOMP(class LAMMPS *, int, char **);
+  PPPMCGOMP(class LAMMPS *);
   virtual ~PPPMCGOMP ();
   virtual void compute(int, int);
 

src/USER-OMP/pppm_disp_omp.cpp

@@ -43,8 +43,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-PPPMDispOMP::PPPMDispOMP(LAMMPS *lmp, int narg, char **arg) :
-  PPPMDisp(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
+PPPMDispOMP::PPPMDispOMP(LAMMPS *lmp) : PPPMDisp(lmp), ThrOMP(lmp, THR_KSPACE)
 {
   triclinic_support = 0;
   suffix_flag |= Suffix::OMP;

src/USER-OMP/pppm_disp_omp.h

@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
 
   class PPPMDispOMP : public PPPMDisp, public ThrOMP {
  public:
-  PPPMDispOMP(class LAMMPS *, int, char **);
+  PPPMDispOMP(class LAMMPS *);
   virtual ~PPPMDispOMP ();
   virtual void compute(int, int);
 

src/USER-OMP/pppm_disp_tip4p_omp.cpp

@@ -43,8 +43,8 @@ using namespace MathSpecial;
 
 /* ---------------------------------------------------------------------- */
 
-PPPMDispTIP4POMP::PPPMDispTIP4POMP(LAMMPS *lmp, int narg, char **arg) :
-  PPPMDispTIP4P(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
+PPPMDispTIP4POMP::PPPMDispTIP4POMP(LAMMPS *lmp) :
+  PPPMDispTIP4P(lmp), ThrOMP(lmp, THR_KSPACE)
 {
   triclinic_support = 0;
   tip4pflag = 1;

src/USER-OMP/pppm_disp_tip4p_omp.h

@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
 
   class PPPMDispTIP4POMP : public PPPMDispTIP4P, public ThrOMP {
  public:
-  PPPMDispTIP4POMP(class LAMMPS *, int, char **);
+  PPPMDispTIP4POMP(class LAMMPS *);
   virtual ~PPPMDispTIP4POMP ();
 
  protected:

src/USER-OMP/pppm_omp.cpp

@@ -43,8 +43,7 @@ using namespace MathSpecial;
 
 /* ---------------------------------------------------------------------- */
 
-PPPMOMP::PPPMOMP(LAMMPS *lmp, int narg, char **arg) :
-  PPPM(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
+PPPMOMP::PPPMOMP(LAMMPS *lmp) : PPPM(lmp), ThrOMP(lmp, THR_KSPACE)
 {
   triclinic_support = 0;
   suffix_flag |= Suffix::OMP;

src/USER-OMP/pppm_omp.h

@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
 
 class PPPMOMP : public PPPM, public ThrOMP {
  public:
-  PPPMOMP(class LAMMPS *, int, char **);
+  PPPMOMP(class LAMMPS *);
   virtual ~PPPMOMP ();
   virtual void compute(int, int);
 

src/USER-OMP/pppm_tip4p_omp.cpp

@@ -44,8 +44,8 @@ using namespace MathSpecial;
 
 /* ---------------------------------------------------------------------- */
 
-PPPMTIP4POMP::PPPMTIP4POMP(LAMMPS *lmp, int narg, char **arg) :
-  PPPMTIP4P(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
+PPPMTIP4POMP::PPPMTIP4POMP(LAMMPS *lmp) :
+  PPPMTIP4P(lmp), ThrOMP(lmp, THR_KSPACE)
 {
   triclinic_support = 1;
   suffix_flag |= Suffix::OMP;

src/USER-OMP/pppm_tip4p_omp.h

@@ -27,7 +27,7 @@ namespace LAMMPS_NS {
 
 class PPPMTIP4POMP : public PPPMTIP4P, public ThrOMP {
  public:
-  PPPMTIP4POMP(class LAMMPS *, int, char **);
+  PPPMTIP4POMP(class LAMMPS *);
   virtual ~PPPMTIP4POMP ();
   virtual void compute(int, int);