sunc with GHub version

doc/src/compute_count_type.rst

@@ -13,7 +13,7 @@ Syntax
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * count/type = style name of this compute command
 * mode = {atom} or {bond} or {angle} or {dihedral} or {improper}
-  
+
 Examples
 """"""""
 

src/compute_count_type.cpp

@@ -22,13 +22,14 @@
 
 using namespace LAMMPS_NS;
 
-enum{ATOM,BOND,ANGLE,DIHEDRAL,IMPROPER};
+enum{ATOM, BOND, ANGLE, DIHEDRAL, IMPROPER};
 
 /* ---------------------------------------------------------------------- */
 
-ComputeCountType::ComputeCountType(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
+ComputeCountType::ComputeCountType(LAMMPS *lmp, int narg, char **arg) :
+    Compute(lmp, narg, arg), count(nullptr), bcount(nullptr), bcount_me(nullptr)
 {
-  if (narg != 4) error->all(FLERR, "Illegal compute count/type command");
+  if (narg != 4) error->all(FLERR, "Incorrect number of args for compute count/type command");
 
   // process args
 
@@ -76,7 +77,7 @@ ComputeCountType::ComputeCountType(LAMMPS *lmp, int narg, char **arg) : Compute(
   }
 
   // output vector
-  
+
   vector = new double[size_vector];
 
   // work vectors
@@ -110,13 +111,13 @@ double ComputeCountType::compute_scalar()
   int **bond_type = atom->bond_type;
   int nlocal = atom->nlocal;
 
-  int m,nbond;
+  int m, nbond;
   int count = 0;
 
   // count broken bonds with bond_type = 0
   // ignore group setting since 2 atoms in a broken bond
   //   can be arbitrarily far apart
-  
+
   for (int i = 0; i < nlocal; i++) {
     nbond = num_bond[i];
     for (m = 0; m < nbond; m++)
@@ -125,14 +126,13 @@ double ComputeCountType::compute_scalar()
 
   // sum across procs as bigint, then convert to double
   // correct for double counting if newton_bond off
-  
+
   bigint bcount_me = count;
   bigint bcount;
   MPI_Allreduce(&bcount_me, &bcount, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   if (force->newton_bond == 0) bcount /= 2;
 
-  if (bcount > MAXDOUBLEINT)
-    error->all(FLERR,"Compute count/type overflow");
+  if (bcount > MAXDOUBLEINT) error->all(FLERR, "Compute count/type overflow");
   scalar = bcount;
   return scalar;
 }
@@ -167,8 +167,7 @@ void ComputeCountType::compute_vector()
   }
   
   for (int m = 0; m < nvec; m++)
-    if (bcount[m] > MAXDOUBLEINT)
-      error->all(FLERR,"Compute count/type overflow");
+    if (bcount[m] > MAXDOUBLEINT) error->all(FLERR, "Compute count/type overflow");
   for (int m = 0; m < nvec; m++) vector[m] = bcount[m];
 }
 

src/compute_count_type.h

@@ -34,7 +34,7 @@ class ComputeCountType : public Compute {
 
  protected:
   int mode;
-  
+
   int *count;
   bigint *bcount_me;
   bigint *bcount;

src/lmptype.h

@@ -95,8 +95,8 @@ typedef int64_t bigint;
 #define MAXSMALLINT INT_MAX
 #define MAXTAGINT INT_MAX
 #define MAXBIGINT INT64_MAX
-#define MAXDOUBLEINT 9007199254740992   // 2^53
-  
+#define MAXDOUBLEINT (1L<<53)
+
 #define MPI_LMP_TAGINT MPI_INT
 #define MPI_LMP_IMAGEINT MPI_INT
 #define MPI_LMP_BIGINT MPI_LL
@@ -133,7 +133,7 @@ typedef int64_t bigint;
 #define MAXSMALLINT INT_MAX
 #define MAXTAGINT INT64_MAX
 #define MAXBIGINT INT64_MAX
-#define MAXDOUBLEINT 9007199254740992   // 2^53
+#define MAXDOUBLEINT (1L<<53)
 
 #define MPI_LMP_TAGINT MPI_LL
 #define MPI_LMP_IMAGEINT MPI_LL

unittest/commands/test_compute_global.cpp

@@ -294,6 +294,60 @@ TEST_F(ComputeGlobalTest, Reduction)
     EXPECT_DOUBLE_EQ(rep[2], 26);
     EXPECT_DOUBLE_EQ(rep[3], max[0]);
 }
+
+TEST_F(ComputeGlobalTest, Counts)
+{
+    if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();
+
+    BEGIN_HIDE_OUTPUT();
+    command("pair_style zero 10.0");
+    command("pair_coeff * *");
+
+    command("variable t1 atom type==1");
+    command("variable t2 atom type==2");
+    command("variable t3 atom type==3");
+    command("variable t4 atom type==4");
+    command("variable t5 atom type==5");
+    command("compute asum all reduce sum v_t1 v_t2 v_t3 v_t4 v_t5");
+    command("compute acnt all count/type atom");
+    command("compute bcnt all count/type bond");
+    command("thermo_style custom c_asum[*] c_acnt[*]");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
+
+    auto asum = get_vector("asum");
+    auto acnt = get_vector("acnt");
+    auto bcnt = get_vector("bcnt");
+    auto bbrk = get_scalar("bcnt");
+
+    EXPECT_DOUBLE_EQ(bbrk, 0.0);
+
+    EXPECT_DOUBLE_EQ(asum[0], acnt[0]);
+    EXPECT_DOUBLE_EQ(asum[1], acnt[1]);
+    EXPECT_DOUBLE_EQ(asum[2], acnt[2]);
+    EXPECT_DOUBLE_EQ(asum[3], acnt[3]);
+    EXPECT_DOUBLE_EQ(asum[4], acnt[4]);
+
+    EXPECT_DOUBLE_EQ(bcnt[0], 3.0);
+    EXPECT_DOUBLE_EQ(bcnt[1], 6.0);
+    EXPECT_DOUBLE_EQ(bcnt[2], 3.0);
+    EXPECT_DOUBLE_EQ(bcnt[3], 2.0);
+    EXPECT_DOUBLE_EQ(bcnt[4], 10.0);
+
+    BEGIN_HIDE_OUTPUT();
+    command("delete_bonds all bond 3");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
+
+    bcnt = get_vector("bcnt");
+    bbrk = get_scalar("bcnt");
+    EXPECT_DOUBLE_EQ(bbrk, 0.0);    // should be 3
+    EXPECT_DOUBLE_EQ(bcnt[0], 3.0);
+    EXPECT_DOUBLE_EQ(bcnt[1], 6.0);
+    EXPECT_DOUBLE_EQ(bcnt[2], 3.0); // should be 0
+    EXPECT_DOUBLE_EQ(bcnt[3], 2.0);
+    EXPECT_DOUBLE_EQ(bcnt[4], 10.0);
+}
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)