From 7c80b00f2389350686ab699fdadff3161f741f52 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 2 Sep 2024 06:26:27 -0400
Subject: [PATCH] small corrections in the DIFFRACTION package, mostly cosmetic

---
 src/DIFFRACTION/compute_saed.cpp | 12 ++++++------
 src/DIFFRACTION/compute_xrd.cpp  | 12 ++++++------
 src/DIFFRACTION/fix_saed_vtk.cpp |  5 +++--
 3 files changed, 15 insertions(+), 14 deletions(-)

diff --git a/src/DIFFRACTION/compute_saed.cpp b/src/DIFFRACTION/compute_saed.cpp
index 1350257910..e2a7bb33d9 100644
--- a/src/DIFFRACTION/compute_saed.cpp
+++ b/src/DIFFRACTION/compute_saed.cpp
@@ -401,7 +401,7 @@ void ComputeSAED::compute_vector()
 
   // Setting up OMP
 #if defined(_OPENMP)
-  if (me == 0 && echo) utils::logmesg(lmp," using {}OMP threads\n",comm->nthreads);
+  if (me == 0 && echo) utils::logmesg(lmp," using {} OMP thread(s)\n",comm->nthreads);
 #endif
 
   if (me == 0 && echo) utils::logmesg(lmp,"\n");
@@ -478,7 +478,7 @@ void ComputeSAED::compute_vector()
         }
       }
     } // End of pragma omp for region
-    delete [] f;
+    delete[] f;
   }
 
   auto scratch = new double[2*nRows];
@@ -499,10 +499,10 @@ void ComputeSAED::compute_vector()
     utils::logmesg(lmp," 100% \nTime elapsed during compute_saed = {:.2f} sec "
                    "using {:.2f} Mbytes/processor\n-----\n", t2-t0, bytes/1024.0/1024.0);
 
-  delete [] xlocal;
-  delete [] typelocal;
-  delete [] scratch;
-  delete [] Fvec;
+  delete[] xlocal;
+  delete[] typelocal;
+  delete[] scratch;
+  delete[] Fvec;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/DIFFRACTION/compute_xrd.cpp b/src/DIFFRACTION/compute_xrd.cpp
index 11e0bb9a9f..a769be7d4f 100644
--- a/src/DIFFRACTION/compute_xrd.cpp
+++ b/src/DIFFRACTION/compute_xrd.cpp
@@ -332,7 +332,7 @@ void ComputeXRD::compute_array()
 
 // Setting up OMP
 #if defined(_OPENMP)
-  if ((me == 0) && echo) utils::logmesg(lmp," using {} OMP threads\n",comm->nthreads);
+  if ((me == 0) && echo) utils::logmesg(lmp," using {} OMP thread(s)\n",comm->nthreads);
 #endif
 
   if ((me == 0) && echo) {
@@ -482,7 +482,7 @@ void ComputeXRD::compute_array()
         }
       } // End of pragma omp for region
     } // End of if LP=1 check
-    delete [] f;
+    delete[] f;
   } // End of pragma omp parallel region
 
   auto scratch = new double[2*size_array_rows];
@@ -503,10 +503,10 @@ void ComputeXRD::compute_array()
     utils::logmesg(lmp," 100% \nTime elapsed during compute_xrd = {:.2f} sec "
                    "using {:.2f} Mbytes/processor\n-----\n", t2-t0, bytes/1024.0/1024.0);
 
-  delete [] scratch;
-  delete [] Fvec;
-  delete [] xlocal;
-  delete [] typelocal;
+  delete[] scratch;
+  delete[] Fvec;
+  delete[] xlocal;
+  delete[] typelocal;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/DIFFRACTION/fix_saed_vtk.cpp b/src/DIFFRACTION/fix_saed_vtk.cpp
index b3f6693e9e..693bb925b6 100644
--- a/src/DIFFRACTION/fix_saed_vtk.cpp
+++ b/src/DIFFRACTION/fix_saed_vtk.cpp
@@ -114,6 +114,7 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) :
   memory->create(vector_total,nrows,"saed/vtk:vector_total");
 
   vector_flag = 1;
+  extvector = 0;
   size_vector = nrows;
 
   if (nOutput == 0) {
@@ -248,8 +249,8 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) :
 
 FixSAEDVTK::~FixSAEDVTK()
 {
-  delete [] filename;
-  delete [] ids;
+  delete[] filename;
+  delete[] ids;
   memory->destroy(vector);
   memory->destroy(vector_total);
   if (fp && comm->me == 0) fclose(fp);