From 7b54985e588e529fa1ca0718afead54a671bcd07 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 6 Aug 2007 17:09:24 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@776
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/domain.cpp | 22 +++++++++++++++++-----
 src/domain.h   |  4 ++--
 2 files changed, 19 insertions(+), 7 deletions(-)

diff --git a/src/domain.cpp b/src/domain.cpp
index ce992bc16c..ed4dc7bc29 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -270,23 +270,27 @@ void Domain::set_local_box()
 /* ----------------------------------------------------------------------
    reset global & local boxes due to global box boundary changes
    if shrink-wrapped, determine atom extent and reset boxlo/hi
-   shrink-wrapping only occurs in non-periodic, non-triclinic dims
+   if shrink-wrapped and triclinic, perform shrink-wrap in box coords
 ------------------------------------------------------------------------- */
 
 void Domain::reset_box()
 {
   if (nonperiodic == 2) {
 
+    // convert back to box coords for shrink-wrap operation
+
+    if (triclinic) lamda2x(atom->nlocal);
+
     // compute extent of atoms on this proc
 
     double extent[3][2],all[3][2];
 
     extent[2][0] = extent[1][0] = extent[0][0] = BIG;
     extent[2][1] = extent[1][1] = extent[0][1] = -BIG;
-    
+
     double **x = atom->x;
     int nlocal = atom->nlocal;
-
+    
     for (int i = 0; i < nlocal; i++) {
       extent[0][0] = MIN(extent[0][0],x[i][0]);
       extent[0][1] = MAX(extent[0][1],x[i][0]);
@@ -306,8 +310,8 @@ void Domain::reset_box()
     MPI_Allreduce(extent,all,6,MPI_DOUBLE,MPI_MAX,world);
 
     // in shrink-wrapped dims, set box by atom extent
-    // if set, observe min box size settings
-    
+    // if minimum set, enforce min box size settings
+
     if (xperiodic == 0) {
       if (boundary[0][0] == 2) boxlo[0] = -all[0][0] - SMALL;
       else if (boundary[0][0] == 3) boxlo[0] = MIN(-all[0][0]-SMALL,minxlo);
@@ -333,6 +337,14 @@ void Domain::reset_box()
 
   set_global_box();
   set_local_box();
+
+  // if shrink-wrapped, convert to lamda coords for new box
+  // must re-invoke pbc() b/c x2lamda result can be outside 0,1 due to roundoff
+
+  if (nonperiodic == 2 && triclinic) {
+    x2lamda(atom->nlocal);
+    pbc();
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/domain.h b/src/domain.h
index 4f31ef57db..07b4d13594 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -52,10 +52,10 @@ class Domain : protected Pointers {
   double boxlo_lamda[3],boxhi_lamda[3];  // lamda box = (0,1)
   double boxlo_bound[3],boxhi_bound[3];  // bounding box of tilted domain
 
-                                         // orthogonal box
+                                         // orthogonal box & triclinic box
   double minxlo,minxhi;                  // minimum size of global box
   double minylo,minyhi;                  // when shrink-wrapping
-  double minzlo,minzhi;                  // no shrink-wrapping for triclinic
+  double minzlo,minzhi;                  // tri only possible for non-skew dims
 
                                          // orthogonal box
   double sublo[3],subhi[3];              // sub-box bounds on this proc