Unverified Commit e413aaf2 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

add support for optionally including unit information in standard dump files

parent 4bbe4c73

src/COMPRESS/dump_atom_gz.cpp

+9 −10
Original line number Diff line number Diff line
@@ -108,27 +108,26 @@ void DumpAtomGZ::openfile() 
void DumpAtomGZ::write_header(bigint ndump)

{

  if ((multiproc) || (!multiproc && me == 0)) {

    if (domain->triclinic == 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: 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

+9 −10
Original line number Diff line number Diff line
@@ -108,27 +108,26 @@ void DumpCustomGZ::openfile() 
void DumpCustomGZ::write_header(bigint ndump)

{

  if ((multiproc) || (!multiproc && me == 0)) {

    if (domain->triclinic == 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: 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

+11 −0
Original line number Diff line number Diff line
@@ -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

+2 −0
Original line number Diff line number Diff line
@@ -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

+8 −2
Original line number Diff line number Diff line
@@ -209,7 +209,10 @@ void DumpAtom::header_binary_triclinic(bigint ndump) 


void DumpAtom::header_item(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");
@@ -225,7 +228,10 @@ void DumpAtom::header_item(bigint ndump) 


void DumpAtom::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");

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