diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index a8fa982c002e7f399381c720d4d7c1332d58c66d..14091cbb77ff41bbb8864f717c96ef97c6958455 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -274,7 +274,7 @@ void AtomVec::write_angle(FILE *fp, int n, tagint **buf, int index)
pack dihedral info for data file
------------------------------------------------------------------------- */
-void AtomVec::pack_dihedral(tagint **buf)
+int AtomVec::pack_dihedral(tagint **buf)
{
tagint *tag = atom->tag;
int *num_dihedral = atom->num_dihedral;
@@ -291,25 +291,31 @@ void AtomVec::pack_dihedral(tagint **buf)
if (newton_bond) {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_dihedral[i]; j++) {
- buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]);
- buf[m][1] = dihedral_atom1[i][j];
- buf[m][2] = dihedral_atom2[i][j];
- buf[m][3] = dihedral_atom3[i][j];
- buf[m][4] = dihedral_atom4[i][j];
+ if (buf) {
+ buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]);
+ buf[m][1] = dihedral_atom1[i][j];
+ buf[m][2] = dihedral_atom2[i][j];
+ buf[m][3] = dihedral_atom3[i][j];
+ buf[m][4] = dihedral_atom4[i][j];
+ }
m++;
}
} else {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_dihedral[i]; j++)
if (tag[i] == dihedral_atom2[i][j]) {
- buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]);
- buf[m][1] = dihedral_atom1[i][j];
- buf[m][2] = dihedral_atom2[i][j];
- buf[m][3] = dihedral_atom3[i][j];
- buf[m][4] = dihedral_atom4[i][j];
+ if (buf) {
+ buf[m][0] = MAX(dihedral_type[i][j],-dihedral_type[i][j]);
+ buf[m][1] = dihedral_atom1[i][j];
+ buf[m][2] = dihedral_atom2[i][j];
+ buf[m][3] = dihedral_atom3[i][j];
+ buf[m][4] = dihedral_atom4[i][j];
+ }
m++;
}
}
+
+ return m;
}
/* ----------------------------------------------------------------------
@@ -330,7 +336,7 @@ void AtomVec::write_dihedral(FILE *fp, int n, tagint **buf, int index)
pack improper info for data file
------------------------------------------------------------------------- */
-void AtomVec::pack_improper(tagint **buf)
+int AtomVec::pack_improper(tagint **buf)
{
tagint *tag = atom->tag;
int *num_improper = atom->num_improper;
@@ -347,25 +353,31 @@ void AtomVec::pack_improper(tagint **buf)
if (newton_bond) {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_improper[i]; j++) {
- buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]);
- buf[m][1] = improper_atom1[i][j];
- buf[m][2] = improper_atom2[i][j];
- buf[m][3] = improper_atom3[i][j];
- buf[m][4] = improper_atom4[i][j];
+ if (buf) {
+ buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]);
+ buf[m][1] = improper_atom1[i][j];
+ buf[m][2] = improper_atom2[i][j];
+ buf[m][3] = improper_atom3[i][j];
+ buf[m][4] = improper_atom4[i][j];
+ }
m++;
}
} else {
for (i = 0; i < nlocal; i++)
for (j = 0; j < num_improper[i]; j++)
if (tag[i] == improper_atom2[i][j]) {
- buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]);
- buf[m][1] = improper_atom1[i][j];
- buf[m][2] = improper_atom2[i][j];
- buf[m][3] = improper_atom3[i][j];
- buf[m][4] = improper_atom4[i][j];
+ if (buf) {
+ buf[m][0] = MAX(improper_type[i][j],-improper_type[i][j]);
+ buf[m][1] = improper_atom1[i][j];
+ buf[m][2] = improper_atom2[i][j];
+ buf[m][3] = improper_atom3[i][j];
+ buf[m][4] = improper_atom4[i][j];
+ }
m++;
}
}
+
+ return m;
}
/* ----------------------------------------------------------------------
diff --git a/src/atom_vec.h b/src/atom_vec.h
index 698cdef2f508c37e19e134b37556fd5ab61c4ada..5be955a06c39b0c4c501f862ecf9b0e1d841bb39 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -107,9 +107,9 @@ class AtomVec : protected Pointers {
void write_bond(FILE *, int, tagint **, int);
int pack_angle(tagint **);
void write_angle(FILE *, int, tagint **, int);
- void pack_dihedral(tagint **);
+ int pack_dihedral(tagint **);
void write_dihedral(FILE *, int, tagint **, int);
- void pack_improper(tagint **);
+ int pack_improper(tagint **);
void write_improper(FILE *, int, tagint **, int);
virtual int property_atom(char *) {return -1;}
diff --git a/src/write_data.cpp b/src/write_data.cpp
index d8b951dd8c33d35af895b13b43151e1c36c792f9..bf00249e51f2ba13c91b7f9616991b0c293d3f3a 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -152,8 +152,8 @@ void WriteData::write(char *file)
if (natoms != atom->natoms && output->thermo->lostflag == ERROR)
error->all(FLERR,"Atom count is inconsistent, cannot write data file");
- // sum up bond,angle counts
- // may be different than atom->nbonds,nangles if broken/turned-off
+ // sum up bond,angle,dihedral,improper counts
+ // may be different than atom->nbonds,nangles, etc. if broken/turned-off
if (atom->molecular == 1 && (atom->nbonds || atom->nbondtypes)) {
nbonds_local = atom->avec->pack_bond(NULL);
@@ -164,6 +164,16 @@ void WriteData::write(char *file)
MPI_Allreduce(&nangles_local,&nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
}
+ if (atom->molecular == 1 && (atom->ndihedrals || atom->ndihedraltypes)) {
+ ndihedrals_local = atom->avec->pack_dihedral(NULL);
+ MPI_Allreduce(&ndihedrals_local,&ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world);
+ }
+
+ if (atom->molecular == 1 && (atom->nimpropers || atom->nimpropertypes)) {
+ nimpropers_local = atom->avec->pack_improper(NULL);
+ MPI_Allreduce(&nimpropers_local,&nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
+ }
+
// open data file
if (me == 0) {
diff --git a/src/write_data.h b/src/write_data.h
index 8c196356024dbcfdfee80892d95adb589abd0f99..462c78c794a63bd37847db2c3ab94e479561063a 100644
--- a/src/write_data.h
+++ b/src/write_data.h
@@ -38,6 +38,8 @@ class WriteData : protected Pointers {
FILE *fp;
bigint nbonds_local,nbonds;
bigint nangles_local,nangles;
+ bigint ndihedrals_local,ndihedrals;
+ bigint nimpropers_local,nimpropers;
void header();
void type_arrays();