From 66273325687348ff57b435e33e9428c6cb6050be Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 27 Jun 2007 20:57:28 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@690
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/change_box.cpp | 63 +++++++++++++++++++++++++++++++++++++++++
src/change_box.h | 29 +++++++++++++++++++
src/fix.cpp | 2 +-
src/fix.h | 2 +-
src/fix_ave_spatial.cpp | 2 +-
src/fix_deform.cpp | 2 +-
src/style.h | 4 +--
7 files changed, 98 insertions(+), 6 deletions(-)
create mode 100644 src/change_box.cpp
create mode 100644 src/change_box.h
diff --git a/src/change_box.cpp b/src/change_box.cpp
new file mode 100644
index 0000000000..471b167914
--- /dev/null
+++ b/src/change_box.cpp
@@ -0,0 +1,63 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "string"
+#include "change_box.h"
+#include "domain.h"
+#include "modify.h"
+#include "fix.h"
+#include "output.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{ORTHO,TRICLINIC};
+
+/* ---------------------------------------------------------------------- */
+
+ChangeBox::ChangeBox(LAMMPS *lmp) : Pointers(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+void ChangeBox::command(int narg, char **arg)
+{
+ if (domain->box_exist == 0)
+ error->all("Change_box command before simulation box is defined");
+ if (narg != 1) error->all("Illegal change_box command");
+
+ int style;
+ if (strcmp(arg[0],"ortho") == 0) style = ORTHO;
+ else if (strcmp(arg[0],"triclinic") == 0) style = TRICLINIC;
+
+ if (style == ORTHO && domain->triclinic == 0)
+ error->all("Change_box operation is invalid");
+ if (style == TRICLINIC && domain->triclinic == 1)
+ error->all("Change_box operation is invalid");
+ if (style == ORTHO &&
+ (domain->xy != 0.0 || domain->yz != 0.0 || domain->xz != 0.0))
+ error->all("Cannot change box to orthogonal when tilt is non-zero");
+
+ if (output->ndump)
+ error->all("Cannot change box with dumps defined");
+ for (int i = 0; i < modify->nfix; i++)
+ if (modify->fix[i]->no_change_box)
+ error->all("Cannot change box with certain fixes defined");
+
+ if (style == ORTHO) domain->triclinic = 0;
+ else domain->triclinic = 1;
+ domain->xy = domain->yz = domain->xz = 0.0;
+
+ domain->set_global_box();
+ if (style == TRICLINIC) domain->set_lamda_box();
+ domain->set_local_box();
+}
diff --git a/src/change_box.h b/src/change_box.h
new file mode 100644
index 0000000000..1dcc5d9634
--- /dev/null
+++ b/src/change_box.h
@@ -0,0 +1,29 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef CHANGE_BOX_H
+#define CHANGE_BOX_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class ChangeBox : protected Pointers {
+ public:
+ ChangeBox(class LAMMPS *);
+ void command(int, char **);
+};
+
+}
+
+#endif
diff --git a/src/fix.cpp b/src/fix.cpp
index 4d05902476..1a50c86643 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -41,7 +41,7 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
pressure_every = 0;
rigid_flag = 0;
virial_flag = 0;
- no_convert_box = 0;
+ no_change_box = 0;
comm_forward = comm_reverse = 0;
neigh_half_once = neigh_half_every = 0;
diff --git a/src/fix.h b/src/fix.h
index 475b79afe4..551358dc49 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -33,7 +33,7 @@ class Fix : protected Pointers {
int pressure_every; // how often fix needs virial computed
int rigid_flag; // 1 if Fix integrates rigid bodies, 0 if not
int virial_flag; // 1 if Fix contributes to virial, 0 if not
- int no_convert_box; // 1 if cannot swap ortho <-> triclinic
+ int no_change_box; // 1 if cannot swap ortho <-> triclinic
int comm_forward; // size of forward communication (0 if none)
int comm_reverse; // size of reverse communication (0 if none)
diff --git a/src/fix_ave_spatial.cpp b/src/fix_ave_spatial.cpp
index d3eeeca4ee..d52e4124e5 100644
--- a/src/fix_ave_spatial.cpp
+++ b/src/fix_ave_spatial.cpp
@@ -42,7 +42,7 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
{
if (narg < 11) error->all("Illegal fix ave/spatial command");
- no_convert_box = 1;
+ no_change_box = 1;
nevery = atoi(arg[3]);
nfreq = atoi(arg[4]);
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index 0b41f1b0c1..4ec2510f66 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -45,7 +45,7 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (narg < 4) error->all("Illegal fix deform command");
box_change = 1;
- no_convert_box = 1;
+ no_change_box = 1;
nevery = atoi(arg[3]);
if (nevery <= 0) error->all("Illegal fix deform command");
diff --git a/src/style.h b/src/style.h
index c751146496..785d68e560 100644
--- a/src/style.h
+++ b/src/style.h
@@ -36,7 +36,7 @@ AtomStyle(hybrid,AtomVecHybrid)
#endif
#ifdef CommandInclude
-#include "convert_box.h"
+#include "change_box.h"
#include "create_atoms.h"
#include "create_box.h"
#include "delete_atoms.h"
@@ -56,7 +56,7 @@ AtomStyle(hybrid,AtomVecHybrid)
#endif
#ifdef CommandClass
-CommandStyle(convert_box,ConvertBox)
+CommandStyle(change_box,ChangeBox)
CommandStyle(create_atoms,CreateAtoms)
CommandStyle(create_box,CreateBox)
CommandStyle(delete_atoms,DeleteAtoms)
--
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