more modernization of DIFFRACTION package

src/DIFFRACTION/compute_saed.cpp

@@ -206,7 +206,7 @@ ComputeSAED::ComputeSAED(LAMMPS *lmp, int narg, char **arg) :
   // Find reciprocal spacing and integer dimensions
   for (int i=0; i<3; i++) {
     dK[i] = prd_inv[i]*c[i];
-    Knmax[i] = ceil(Kmax / dK[i]);
+    Knmax[i] = (int) ceil(Kmax / dK[i]);
   }
 
   // Finding the intersection of the reciprocal space and Ewald sphere
@@ -348,7 +348,7 @@ void ComputeSAED::compute_vector()
     utils::logmesg(lmp,"-----\nComputing SAED intensities");
 
   double t0 = platform::walltime();
-  auto Fvec = new double[2*nRows]; // Strct factor (real & imaginary)
+  auto *Fvec = new double[2*nRows]; // Strct factor (real & imaginary)
   // -- Note, vector entries correspond to different RELP
 
   ntypes = atom->ntypes;
@@ -364,8 +364,8 @@ void ComputeSAED::compute_vector()
     }
   }
 
-  auto xlocal = new double [3*nlocalgroup];
-  int *typelocal = new int [nlocalgroup];
+  auto *xlocal = new double[3*nlocalgroup];
+  auto *typelocal = new int[nlocalgroup];
 
   nlocalgroup = 0;
   for (int ii = 0; ii < nlocal; ii++) {
@@ -378,20 +378,6 @@ void ComputeSAED::compute_vector()
     }
   }
 
-/*
-  double *x = new double [3*nlocal];
-  int nlocalgroup = 0;
-  for (int ii = 0; ii < nlocal; ii++) {
-    if (mask[ii] & groupbit) {
-     x[3*ii+0] = atom->x[ii][0];
-     x[3*ii+1] = atom->x[ii][1];
-     x[3*ii+2] = atom->x[ii][2];
-     nlocalgroup++;
-    }
-  }
-*/
-
-
  // determining parameter set to use based on maximum S = sin(theta)/lambda
   double Smax = Kmax / 2;
 
@@ -413,7 +399,7 @@ void ComputeSAED::compute_vector()
 #pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(offset,ASFSAED,typelocal,xlocal,Fvec,m,frac)
 #endif
   {
-    auto f = new double[ntypes];    // atomic structure factor by type
+    auto *f = new double[ntypes];    // atomic structure factor by type
     int typei = 0;
     double Fatom1 = 0.0;               // structure factor per atom
     double Fatom2 = 0.0;               // structure factor per atom (imaginary)
@@ -481,7 +467,7 @@ void ComputeSAED::compute_vector()
     delete[] f;
   }
 
-  auto scratch = new double[2*nRows];
+  auto *scratch = new double[2*nRows];
 
   // Sum intensity for each ang-hkl combination across processors
   MPI_Allreduce(Fvec,scratch,2*nRows,MPI_DOUBLE,MPI_SUM,world);

src/DIFFRACTION/compute_saed_consts.h

@@ -27,10 +27,11 @@ elastic and absorptive electron atomic scattering factors
 Acta Crystallogr.A 52 25776
 */
 
-#define SAEDmaxType 98
+namespace {
+constexpr int SAEDmaxType = 98;
 
 // list of element types associated with atomic scattering factor constants
-static const char *SAEDtypeList[SAEDmaxType] = {
+const char *const SAEDtypeList[SAEDmaxType] = {
     "H",  "He", "Li", "Be", "B",  "C",  "N",  "O",  "F",  "Ne", "Na", "Mg", "Al", "Si",
     "P",  "S",  "Cl", "Ar", "K",  "Ca", "Sc", "Ti", "V",  "Cr", "Mn", "Fe", "Co", "Ni",
     "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y",  "Zr", "Nb", "Mo",
@@ -40,7 +41,7 @@ static const char *SAEDtypeList[SAEDmaxType] = {
     "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U",  "Np", "Pu", "Am", "Cm", "Bk", "Cf"};
 
 // list of atomic scattering factor constants for electron diffraction
-static const double ASFSAED[SAEDmaxType][20] = {
+const double ASFSAED[SAEDmaxType][20] = {
     /*  Each set of four rows in this file represents a single row in the matrix
       First two rows are constants for 0 < sin(theta)/lambda < 2
       Z-number     A1         A2         A3         A4         A5
@@ -245,5 +246,5 @@ static const double ASFSAED[SAEDmaxType][20] = {
     /* 98*/ {1.2089, 2.7391, 4.3482, 4.0047, 4.6497, 0.2421, 1.7487, 6.7262, 23.2153, 80.3108,
              0.8100, 3.0001, 5.4635, 4.1756, 3.5066, 0.1310, 1.4038, 7.6057, 34.0186, 90.5226},
 };
-
+}    // namespace
 #endif

src/DIFFRACTION/compute_xrd_consts.h

@@ -28,8 +28,8 @@ x-ray and electron atomic scattering factors at high angles
 Acta Crystallogr. A 45 78693
 */
 
-static constexpr int XRDmaxType = 210;
 namespace {
+constexpr int XRDmaxType = 210;
 const char *const XRDtypeList[XRDmaxType] = {
     "H",    "He1-", "He",   "Li",   "Li1+", "Be",   "Be2+", "B",    "C",    "Cval", "N",    "O",
     "O1-",  "F",    "F1-",  "Ne",   "Na",   "Na1+", "Mg",   "Mg2+", "Al",   "Al3+", "Si",   "Sival",

src/DIFFRACTION/fix_saed_vtk.cpp

@@ -172,7 +172,7 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) :
     if ((Zone[0] == 0) && (Zone[1] == 0) && (Zone[2] == 0)) {
       for (int i=0; i<3; i++) {
         dK[i] = prd_inv[i]*c[i];
-        Knmax[i] = ceil(Kmax / dK[i]);
+        Knmax[i] = (int) ceil(Kmax / dK[i]);
         Knmin[i] = -Knmax[i];
       }
     } else {
@@ -187,7 +187,7 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) :
       int Ksearch[3];
       for (int i=0; i<3; i++) {
         dK[i] = prd_inv[i]*c[i];
-        Ksearch[i] = ceil(Kmax / dK[i]);
+        Ksearch[i] = (int) ceil(Kmax / dK[i]);
       }
 
       for (int k = -Ksearch[2]; k <= Ksearch[2]; k++) {