From 557c982bf4abf00d21ec385be3b16458bf8b5247 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 11 Feb 2011 15:37:55 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5627
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/ewald.cpp |  2 +-
 src/kspace.cpp       |  3 ++-
 src/variable.cpp     |  2 +-
 src/velocity.cpp     | 13 +++++++++----
 4 files changed, 13 insertions(+), 7 deletions(-)

diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp
index a4951d3eaf..1b82185c0a 100644
--- a/src/KSPACE/ewald.cpp
+++ b/src/KSPACE/ewald.cpp
@@ -130,7 +130,7 @@ void Ewald::init()
 
   // setup K-space resolution
 
-  g_ewald = (1.35 - 0.15*log(precision))/cutoff;
+  if (!gewaldflag) g_ewald = (1.35 - 0.15*log(precision))/cutoff;
   gsqmx = -4.0*g_ewald*g_ewald*log(precision);
 
   if (comm->me == 0) {
diff --git a/src/kspace.cpp b/src/kspace.cpp
index 8ca398ed39..c0613140d3 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -64,7 +64,8 @@ void KSpace::modify_params(int narg, char **arg)
       if (slab_volfactor <= 1.0)
 	error->all("Bad kspace_modify slab parameter");
       if (slab_volfactor < 2.0 && comm->me == 0) 
-	error->warning("Kspace_modify slab param < 2.0 may cause unphysical behavior");
+	error->warning("Kspace_modify slab param < 2.0 may "
+		       "cause unphysical behavior");
       slabflag = 1;
     } else error->all("Illegal kspace_modify command");
   }
diff --git a/src/variable.cpp b/src/variable.cpp
index ecf2d971ae..0b42f73c70 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -2817,7 +2817,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
     
     if (compute) {
       double *vec;
-      if (index) vec = &compute->array[0][index];
+      if (index) vec = &compute->array[0][index-1];
       else vec = compute->vector; 
       
       int j = 0;
diff --git a/src/velocity.cpp b/src/velocity.cpp
index 3a6226911d..06032e6480 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -397,10 +397,6 @@ void Velocity::set(int narg, char **arg)
 
   // check variables
 
-  int dimension = domain->dimension;
-  if (dimension == 2 && zstyle)
-    error->all("Cannot set z velocity for 2d simulation");
-
   if (xstr) {
     xvar = input->variable->find(xstr);
     if (xvar < 0) error->all("Variable name for velocity set does not exist");
@@ -429,6 +425,15 @@ void Velocity::set(int narg, char **arg)
     varflag = EQUAL;
   else varflag = CONSTANT;
 
+  // error check for 2d models
+
+  if (domain->dimension == 2) {
+    if (zstyle == CONSTANT && vz != 0.0)
+      error->all("Cannot set non-zero z velocity for 2d simulation");
+    if (zstyle == EQUAL || zstyle == ATOM)
+      error->all("Cannot set varaible z velocity for 2d simulation");
+  }
+
   // allocate vfield array if necessary
 
   double **vfield = NULL;