add support for optionally including unit information in standard dump files

src/COMPRESS/dump_atom_gz.cpp

@@ -108,27 +108,26 @@ void DumpAtomGZ::openfile()
 void DumpAtomGZ::write_header(bigint ndump)
 {
   if ((multiproc) || (!multiproc && me == 0)) {
+    if (unit_flag && !unit_count) {
+      ++unit_count;
+      gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
+    }
+    gzprintf(gzFp,"ITEM: TIMESTEP\n");
+    gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
+    gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
+    gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
     if (domain->triclinic == 0) {
-      gzprintf(gzFp,"ITEM: TIMESTEP\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
-      gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
       gzprintf(gzFp,"ITEM: BOX BOUNDS %s\n",boundstr);
       gzprintf(gzFp,"%g %g\n",boxxlo,boxxhi);
       gzprintf(gzFp,"%g %g\n",boxylo,boxyhi);
       gzprintf(gzFp,"%g %g\n",boxzlo,boxzhi);
-      gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
     } else {
-      gzprintf(gzFp,"ITEM: TIMESTEP\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
-      gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
       gzprintf(gzFp,"ITEM: BOX BOUNDS xy xz yz %s\n",boundstr);
       gzprintf(gzFp,"%g %g %g\n",boxxlo,boxxhi,boxxy);
       gzprintf(gzFp,"%g %g %g\n",boxylo,boxyhi,boxxz);
       gzprintf(gzFp,"%g %g %g\n",boxzlo,boxzhi,boxyz);
-      gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
     }
+    gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
   }
 }
 

src/COMPRESS/dump_custom_gz.cpp

@@ -108,27 +108,26 @@ void DumpCustomGZ::openfile()
 void DumpCustomGZ::write_header(bigint ndump)
 {
   if ((multiproc) || (!multiproc && me == 0)) {
+    if (unit_flag && !unit_count) {
+      ++unit_count;
+      gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
+    }
+    gzprintf(gzFp,"ITEM: TIMESTEP\n");
+    gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
+    gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
+    gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
     if (domain->triclinic == 0) {
-      gzprintf(gzFp,"ITEM: TIMESTEP\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
-      gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
       gzprintf(gzFp,"ITEM: BOX BOUNDS %s\n",boundstr);
       gzprintf(gzFp,"%-1.16g %-1.16g\n",boxxlo,boxxhi);
       gzprintf(gzFp,"%-1.16g %-1.16g\n",boxylo,boxyhi);
       gzprintf(gzFp,"%-1.16g %-1.16g\n",boxzlo,boxzhi);
-      gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
     } else {
-      gzprintf(gzFp,"ITEM: TIMESTEP\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
-      gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
-      gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
       gzprintf(gzFp,"ITEM: BOX BOUNDS xy xz yz %s\n",boundstr);
       gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxxlo,boxxhi,boxxy);
       gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxylo,boxyhi,boxxz);
       gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxzlo,boxzhi,boxyz);
-      gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
     }
+    gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
   }
 }
 

src/dump.cpp

@@ -87,6 +87,8 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
   buffer_flag = 0;
   padflag = 0;
   pbcflag = 0;
+  unit_flag = 0;
+  unit_count = 0;
   delay_flag = 0;
 
   maxfiles = -1;
@@ -545,6 +547,8 @@ void Dump::openfile()
   if (singlefile_opened) return;
   if (multifile == 0) singlefile_opened = 1;
 
+  unit_count = 0;
+
   // if one file per timestep, replace '*' with current timestep
 
   char *filecurrent = filename;
@@ -1119,6 +1123,13 @@ void Dump::modify_params(int narg, char **arg)
       }
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"units") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) unit_flag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) unit_flag = 0;
+      else error->all(FLERR,"Illegal dump_modify command");
+      iarg += 2;
+
     } else {
       int n = modify_param(narg-iarg,&arg[iarg]);
       if (n == 0) error->all(FLERR,"Illegal dump_modify command");

src/dump.h

@@ -75,6 +75,8 @@ class Dump : protected Pointers {
   int sortcol;               // 0 to sort on ID, 1-N on columns
   int sortcolm1;             // sortcol - 1
   int sortorder;             // ASCEND or DESCEND
+  int unit_flag;             // 1 if dump should contain unit information
+  int unit_count;            // # of times the unit information was written
   int delay_flag;            // 1 if delay output until delaystep
   bigint delaystep;
 

src/dump_atom.cpp

@@ -209,7 +209,10 @@ void DumpAtom::header_binary_triclinic(bigint ndump)
 
 void DumpAtom::header_item(bigint ndump)
 {
-  fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  if (unit_flag && !unit_count) {
+    ++unit_count;
+    fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  }
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
@@ -225,7 +228,10 @@ void DumpAtom::header_item(bigint ndump)
 
 void DumpAtom::header_item_triclinic(bigint ndump)
 {
-  fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  if (unit_flag && !unit_count) {
+    ++unit_count;
+    fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  }
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");

src/dump_custom.cpp

@@ -420,7 +420,10 @@ void DumpCustom::header_binary_triclinic(bigint ndump)
 
 void DumpCustom::header_item(bigint ndump)
 {
-  fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  if (unit_flag && !unit_count) {
+    ++unit_count;
+    fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  }
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
@@ -436,6 +439,10 @@ void DumpCustom::header_item(bigint ndump)
 
 void DumpCustom::header_item_triclinic(bigint ndump)
 {
+  if (unit_flag && !unit_count) {
+    ++unit_count;
+    fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+  }
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");

src/dump_local.cpp

@@ -256,7 +256,10 @@ int DumpLocal::modify_param(int narg, char **arg)
 void DumpLocal::write_header(bigint ndump)
 {
   if (me == 0) {
-    fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+    if (unit_flag && !unit_count) {
+      ++unit_count;
+      fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
+    }
     fprintf(fp,"ITEM: TIMESTEP\n");
     fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
     fprintf(fp,"ITEM: NUMBER OF %s\n",label);