From 0fbe388cbdee43bda45bb3fb6d0e964c11278149 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 3 Nov 2023 16:40:18 -0400
Subject: [PATCH] undo "boxgeom" changes

---
 src/read_dump.cpp | 41 ++++++++++++++---------------------------
 src/read_dump.h   |  3 ---
 2 files changed, 14 insertions(+), 30 deletions(-)

diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 12323fe776..7f8d4d6559 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -48,19 +48,6 @@ ReadDump::ReadDump(LAMMPS *lmp) :
   nfield = 0;
   readerstyle = utils::strdup("native");
 
-  scaled = wrapped = 0;
-
-  boxgeom = UNKNOWN;
-  if (domain->triclinic)
-    boxgeom |= TRICLINIC;
-  else
-    boxgeom |= ORTHOGONAL;
-
-  if (domain->dimension == 2)
-    boxgeom |= TWO_D;
-  else
-    boxgeom |= THREE_D;
-
   nreader = 0;
   clustercomm = MPI_COMM_NULL;
   filereader = 0;
@@ -518,8 +505,8 @@ void ReadDump::header(int fieldinfo)
   if (boxflag) {
     if (!boxinfo)
       error->all(FLERR,"No box information in dump, must use 'box no'");
-    else if ((triclinic_snap &&  (boxgeom & ORTHOGONAL)) ||
-             (!triclinic_snap && (boxgeom & TRICLINIC)))
+    else if ((triclinic_snap && !domain->triclinic) ||
+             (!triclinic_snap && domain->triclinic))
       error->one(FLERR,"Read_dump triclinic status does not match simulation");
   }
 
@@ -563,11 +550,11 @@ void ReadDump::header(int fieldinfo)
   // set yindex,zindex = column index of Y and Z fields in fields array
   // needed for unscaling to absolute coords in xfield(), yfield(), zfield()
 
-  if (scaled && (boxgeom & TRICLINIC)) {
+  if (scaled && domain->triclinic == 1) {
     int flag = 0;
     if (xflag == Reader::UNSET) flag = 1;
     if (yflag == Reader::UNSET) flag = 1;
-    if ((boxgeom & THREE_D) && zflag == Reader::UNSET) flag = 1;
+    if (domain->dimension == 3 && zflag == Reader::UNSET) flag = 1;
     if (flag)
       error->one(FLERR,"All read_dump x,y,z fields must be specified for "
                  "scaled, triclinic coords");
@@ -653,13 +640,13 @@ void ReadDump::atoms()
     domain->boxhi[0] = xhi;
     domain->boxlo[1] = ylo;
     domain->boxhi[1] = yhi;
-    if (boxgeom & THREE_D) {
+    if (domain->dimension == 3) {
       domain->boxlo[2] = zlo;
       domain->boxhi[2] = zhi;
     }
-    if (boxgeom & TRICLINIC) {
+    if (domain->triclinic) {
       domain->xy = xy;
-      if (boxgeom & THREE_D) {
+      if (domain->dimension == 3) {
         domain->xz = xz;
         domain->yz = yz;
       }
@@ -1132,12 +1119,12 @@ void ReadDump::migrate_atoms_by_coords()
   int nlocal = atom->nlocal;
   for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
 
-  if (boxgeom & TRICLINIC) domain->x2lamda(atom->nlocal);
+  if (domain->triclinic) domain->x2lamda(atom->nlocal);
   domain->reset_box();
   auto irregular = new Irregular(lmp);
   irregular->migrate_atoms(1);
   delete irregular;
-  if (boxgeom & TRICLINIC) domain->lamda2x(atom->nlocal);
+  if (domain->triclinic) domain->lamda2x(atom->nlocal);
 }
 
 /* ----------------------------------------------------------------------
@@ -1185,7 +1172,7 @@ int ReadDump::fields_and_keywords(int narg, char **arg)
   if (fieldtype[nfield-1] == Reader::ID || fieldtype[nfield-1] == Reader::TYPE)
     error->all(FLERR,"Read_dump must use at least either 'id' or 'type' field");
 
-  if (boxgeom & TWO_D) {
+  if (domain->dimension == 2) {
     for (int i = 0; i < nfield; i++)
       if (fieldtype[i] == Reader::Z || fieldtype[i] == Reader::VZ ||
           fieldtype[i] == Reader::IZ || fieldtype[i] == Reader::FZ)
@@ -1319,8 +1306,8 @@ int ReadDump::whichtype(char *str)
 double ReadDump::xfield(int i, int j)
 {
   if (!scaled) return fields[i][j];
-  else if (boxgeom & ORTHOGONAL) return fields[i][j]*xprd + xlo;
-  else if (boxgeom & TWO_D)
+  else if (!domain->triclinic) return fields[i][j]*xprd + xlo;
+  else if (domain->dimension == 2)
     return xprd*fields[i][j] + xy*fields[i][yindex] + xlo;
   return xprd*fields[i][j] + xy*fields[i][yindex] + xz*fields[i][zindex] + xlo;
 }
@@ -1328,8 +1315,8 @@ double ReadDump::xfield(int i, int j)
 double ReadDump::yfield(int i, int j)
 {
   if (!scaled) return fields[i][j];
-  else if (boxgeom & ORTHOGONAL) return fields[i][j]*yprd + ylo;
-  else if (boxgeom & TWO_D) return yprd*fields[i][j] + ylo;
+  else if (!domain->triclinic) return fields[i][j]*yprd + ylo;
+  else if (domain->dimension == 2) return yprd*fields[i][j] + ylo;
   return yprd*fields[i][j] + yz*fields[i][zindex] + ylo;
 }
 
diff --git a/src/read_dump.h b/src/read_dump.h
index 1c007e3d53..4676a1819d 100644
--- a/src/read_dump.h
+++ b/src/read_dump.h
@@ -40,8 +40,6 @@ class ReadDump : public Command {
   void atoms();
   int fields_and_keywords(int, char **);
 
-  enum { UNKNOWN = 0, ORTHOGONAL = 1 << 0, TRICLINIC = 1 << 1, TWO_D = 1 << 2, THREE_D = 1 << 3 };
-
  private:
   char **files;       // list of input dump files to process
   int nfile;          // # of dump files to process (each may be parallel)
@@ -78,7 +76,6 @@ class ReadDump : public Command {
 
   int scaled;     // 0/1 if dump file coords are unscaled/scaled
   int wrapped;    // 0/1 if dump file coords are unwrapped/wrapped
-  int boxgeom;    // indicate whether box is orthogonal/triclinic and 2d/3d
 
   double box[3][3];                                   // dump file box parameters
   double xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz;    // dump snapshot box params