git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9847 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/GPU/pppm_gpu.cpp

@@ -94,6 +94,7 @@ PPPMGPU::PPPMGPU(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
 {
   if (narg != 1) error->all(FLERR,"Illegal kspace_style pppm/gpu command");
 
+  triclinic_support = 0;
   density_brick_gpu = vd_brick = NULL;
   kspace_split = false;
   im_real_space = false;

src/KSPACE/ewald.cpp

@@ -99,7 +99,8 @@ void Ewald::init()
         domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
       error->all(FLERR,"Incorrect boundaries with slab Ewald");
     if (domain->triclinic)
-      error->all(FLERR,"Cannot (yet) use Ewald with triclinic box and slab correction");
+      error->all(FLERR,"Cannot (yet) use Ewald with triclinic box "
+                 "and slab correction");
   }
 
   // extract short-range Coulombic cutoff from pair style

src/KSPACE/msm.cpp

@@ -142,7 +142,9 @@ void MSM::init()
 
   if (order%2 != 0) error->all(FLERR,"MSM order must be 4, 6, 8, or 10");
 
-  if (sizeof(FFT_SCALAR) != 8) error->all(FLERR,"Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)");
+  if (sizeof(FFT_SCALAR) != 8) 
+    error->all(FLERR,"Cannot (yet) use single precision with MSM "
+               "(remove -DFFT_SINGLE from Makefile and recompile)");
 
   pair_check();
 

src/KSPACE/msm_cg.cpp

@@ -48,10 +48,10 @@ MSMCG::MSMCG(LAMMPS *lmp, int narg, char **arg) : MSM(lmp, narg, arg)
   if ((narg < 1) || (narg > 2))
     error->all(FLERR,"Illegal kspace_style msm/cg command");
 
-  if (narg == 2)
-    smallq = atof(arg[1]);
-  else
-    smallq = SMALLQ;
+  triclinic_support = 0;
+
+  if (narg == 2) smallq = atof(arg[1]);
+  else smallq = SMALLQ;
 
   num_charged = -1;
   is_charged = NULL;
@@ -66,7 +66,6 @@ MSMCG::~MSMCG()
   memory->destroy(is_charged);
 }
 
-
 /* ----------------------------------------------------------------------
    compute the MSM long-range force, energy, virial
 ------------------------------------------------------------------------- */
@@ -289,7 +288,6 @@ void MSMCG::compute(int eflag, int vflag)
 
 }
 
-
 /* ----------------------------------------------------------------------
    find center grid pt for each of my particles
    check that full stencil for the particle will fit in my 3d brick

src/KSPACE/pppm.cpp

@@ -172,9 +172,11 @@ void PPPM::init()
   // error check
 
   if (domain->triclinic && differentiation_flag == 1)
-    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and 'kspace_modify diff ad'");
+    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box "
+               "and kspace_modify diff a'");
   if (domain->triclinic && slabflag)
-    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and slab correction");
+    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and "
+               "slab correction");
   if (domain->dimension == 2) error->all(FLERR,
                                          "Cannot use PPPM with 2d simulation");
 

src/KSPACE/pppm_cg.cpp

@@ -53,10 +53,10 @@ PPPMCG::PPPMCG(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
   if ((narg < 1) || (narg > 2))
     error->all(FLERR,"Illegal kspace_style pppm/cg command");
 
-  if (narg == 2)
-    smallq = atof(arg[1]);
-  else
-    smallq = SMALLQ;
+  triclinic_support = 0;
+
+  if (narg == 2) smallq = atof(arg[1]);
+  else smallq = SMALLQ;
 
   num_charged = -1;
   is_charged = NULL;
@@ -78,7 +78,6 @@ PPPMCG::~PPPMCG()
 
 void PPPMCG::compute(int eflag, int vflag)
 {
-
   // set energy/virial flags
   // invoke allocate_peratom() if needed for first time
 

src/KSPACE/pppm_disp.cpp

@@ -68,6 +68,7 @@ PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
 {
   if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/disp command");
 
+  triclinic_support = 0;
   pppmflag = dispersionflag = 1;
   accuracy_relative = atof(arg[0]);
   
@@ -203,8 +204,7 @@ void PPPMDisp::init()
     if (logfile) fprintf(logfile,"PPPMDisp initialization ...\n");
   }
 
-  if (domain->triclinic)
-    error->all(FLERR,"Cannot (yet) use PPPMDisp with triclinic box");
+  triclinic_check();
   if (domain->dimension == 2)
     error->all(FLERR,"Cannot use PPPMDisp with 2d simulation");
 
@@ -227,8 +227,6 @@ void PPPMDisp::init()
   deallocate_peratom(); 
   peratom_allocate_flag = 0;
 
-
-
   // set scale
 
   scale = 1.0;

src/KSPACE/pppm_disp_tip4p.cpp

@@ -44,6 +44,7 @@ using namespace MathConst;
 PPPMDispTIP4P::PPPMDispTIP4P(LAMMPS *lmp, int narg, char **arg) :
   PPPMDisp(lmp, narg, arg)
 {
+  triclinic_support = 0;
   tip4pflag = 1;
 }
 

src/KSPACE/pppm_old.cpp

@@ -60,6 +60,7 @@ PPPMOld::PPPMOld(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
 {
   if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
 
+  triclinic_support = 0;
   pppmflag = 1;
   group_group_enable = 1;
 
@@ -123,8 +124,7 @@ void PPPMOld::init()
 
   // error check
 
-  if (domain->triclinic)
-    error->all(FLERR,"Cannot (yet) use PPPM with triclinic box");
+  triclinic_check();
   if (domain->dimension == 2) error->all(FLERR,
                                          "Cannot use PPPM with 2d simulation");
 

src/KSPACE/pppm_tip4p.cpp

@@ -42,6 +42,7 @@ using namespace MathConst;
 PPPMTIP4P::PPPMTIP4P(LAMMPS *lmp, int narg, char **arg) :
   PPPM(lmp, narg, arg)
 {
+  triclinic_support = 0;
   tip4pflag = 1;
 }
 

src/USER-CUDA/pppm_cuda.cpp

@@ -109,6 +109,8 @@ PPPMCuda::PPPMCuda(LAMMPS *lmp, int narg, char **arg) :
   #ifndef FFT_CUFFT
   error->all(FLERR,"Using kspace_style pppm/cuda without cufft is not possible. Compile with cufft=1 to include cufft. Aborting.");
   #endif
+
+  triclinic_support = 0;
   accuracy_relative = atof(arg[0]);
 
   nfactors = 3;
@@ -209,8 +211,7 @@ void PPPMCuda::init()
 
   // error check
 
-  if (domain->triclinic)
-    error->all(FLERR,"Cannot (yet) use PPPMCuda with triclinic box");
+  triclinic_check();
   if (domain->dimension == 2) error->all(FLERR,"Cannot use PPPMCuda with 2d simulation");
 
   if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");

src/USER-OMP/ewald_omp.cpp

@@ -37,6 +37,7 @@ using namespace MathConst;
 EwaldOMP::EwaldOMP(LAMMPS *lmp, int narg, char **arg)
   : Ewald(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
 {
+  triclinic_support = 0;
   suffix_flag |= Suffix::OMP;
 }
 

src/USER-OMP/msm_cg_omp.cpp

@@ -49,10 +49,10 @@ MSMCGOMP::MSMCGOMP(LAMMPS *lmp, int narg, char **arg) : MSMOMP(lmp, narg, arg)
   if ((narg < 1) || (narg > 2))
     error->all(FLERR,"Illegal kspace_style msm/cg/omp command");
 
-  if (narg == 2)
-    smallq = atof(arg[1]);
-  else
-    smallq = SMALLQ;
+  triclinic_support = 0;
+
+  if (narg == 2) smallq = atof(arg[1]);
+  else smallq = SMALLQ;
 
   num_charged = -1;
   is_charged = NULL;
@@ -67,7 +67,6 @@ MSMCGOMP::~MSMCGOMP()
   memory->destroy(is_charged);
 }
 
-
 /* ----------------------------------------------------------------------
    compute the MSM long-range force, energy, virial
 ------------------------------------------------------------------------- */

src/USER-OMP/msm_omp.cpp

@@ -38,6 +38,7 @@ using namespace LAMMPS_NS;
 MSMOMP::MSMOMP(LAMMPS *lmp, int narg, char **arg) :
   MSM(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
 {
+  triclinic_support = 0;
   suffix_flag |= Suffix::OMP;
 }
 

src/USER-OMP/pppm_cg_omp.cpp

@@ -49,6 +49,7 @@ using namespace MathSpecial;
 PPPMCGOMP::PPPMCGOMP(LAMMPS *lmp, int narg, char **arg) :
   PPPMCG(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
 {
+  triclinic_support = 0;
   suffix_flag |= Suffix::OMP;
 }
 

src/USER-OMP/pppm_disp_omp.cpp

@@ -46,6 +46,7 @@ using namespace MathConst;
 PPPMDispOMP::PPPMDispOMP(LAMMPS *lmp, int narg, char **arg) :
   PPPMDisp(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
 {
+  triclinic_support = 0;
   suffix_flag |= Suffix::OMP;
 }
 

src/USER-OMP/pppm_disp_tip4p_omp.cpp

@@ -47,6 +47,7 @@ using namespace MathSpecial;
 PPPMDispTIP4POMP::PPPMDispTIP4POMP(LAMMPS *lmp, int narg, char **arg) :
   PPPMDispTIP4P(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
 {
+  triclinic_support = 0;
   tip4pflag = 1;
   suffix_flag |= Suffix::OMP;
 }

src/USER-OMP/pppm_omp.cpp

@@ -47,6 +47,7 @@ using namespace MathSpecial;
 PPPMOMP::PPPMOMP(LAMMPS *lmp, int narg, char **arg) :
   PPPM(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
 {
+  triclinic_support = 0;
   suffix_flag |= Suffix::OMP;
 }
 

src/USER-OMP/pppm_tip4p_omp.cpp

@@ -48,6 +48,7 @@ using namespace MathSpecial;
 PPPMTIP4POMP::PPPMTIP4POMP(LAMMPS *lmp, int narg, char **arg) :
   PPPMTIP4P(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE)
 {
+  triclinic_support = 0;
   suffix_flag |= Suffix::OMP;
 }
 

src/kspace.cpp

@@ -33,6 +33,7 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   energy = 0.0;
   virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0;
 
+  triclinic_support = 1;
   ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = 0;
   compute_flag = 1;
   group_group_enable = 0;
@@ -128,6 +129,14 @@ KSpace::~KSpace()
 
 /* ---------------------------------------------------------------------- */
 
+void KSpace::triclinic_check()
+{
+  if (domain->triclinic && triclinic_support != 1)
+    error->all(FLERR,"KSpace style does not yet support triclinic geometries");
+}
+
+/* ---------------------------------------------------------------------- */
+
 void KSpace::compute_dummy(int eflag, int vflag)
 {
   if (eflag || vflag) ev_setup(eflag,vflag);

src/kspace.h

@@ -30,12 +30,13 @@ class KSpace : protected Pointers {
   friend class ThrOMP;
   friend class FixOMP;
  public:
-  double energy;                  // accumulated energy
+  double energy;                 // accumulated energies
   double energy_1,energy_6;
-  double virial[6];               // accumlated virial
-  double *eatom,**vatom;          // accumulated per-atom energy/virial
-  double e2group;                 // accumulated group-group energy
-  double f2group[3];              // accumulated group-group force
+  double virial[6];              // accumlated virial
+  double *eatom,**vatom;         // accumulated per-atom energy/virial
+  double e2group;                // accumulated group-group energy
+  double f2group[3];             // accumulated group-group force
+  int triclinic_support;         // 1 if supports triclinic geometries
 
   int ewaldflag;                 // 1 if a Ewald solver
   int pppmflag;                  // 1 if a PPPM solver
@@ -58,6 +59,7 @@ class KSpace : protected Pointers {
 
   KSpace(class LAMMPS *, int, char **);
   virtual ~KSpace();
+  void triclinic_check();
   void modify_params(int, char **);
   void *extract(const char *);
   void compute_dummy(int, int);