diff --git a/doc/Manual.html b/doc/Manual.html
index 006e741d4f..f015d78b85 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
LAMMPS-ICMS Users Manual
-
+
@@ -22,7 +22,7 @@
LAMMPS-ICMS Documentation
-1 Jul 2015 version
+2 Jul 2015 version
Version info:
diff --git a/doc/Manual.txt b/doc/Manual.txt
index 95350884af..48bd852680 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
LAMMPS-ICMS Users Manual
-
+
@@ -18,7 +18,7 @@
LAMMPS-ICMS Documentation :c,h3
-1 Jul 2015 version :c,h4
+2 Jul 2015 version :c,h4
Version info: :h4
diff --git a/python/install.py b/python/install.py
index dd2d4ae2f1..d589ebca33 100644
--- a/python/install.py
+++ b/python/install.py
@@ -4,7 +4,8 @@
instructions = """
Syntax: python install.py [-h] [pydir]
- pydir = target dir for lammps.py and liblammps.so, default = Python site-packages dir
+ pydir = target dir for lammps.py and liblammps.so
+ default = Python site-packages dir
"""
import sys,os,commands
diff --git a/python/lammps.py b/python/lammps.py
index d43766f541..a3a979cd3f 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -16,12 +16,13 @@
import sys,traceback,types
from ctypes import *
from os.path import dirname,abspath,join
+from inspect import getsourcefile
class lammps:
def __init__(self,name="",cmdargs=None,ptr=None):
# determine module location
- modpath = dirname(abspath(__file__))
+ modpath = dirname(abspath(getsourcefile(lambda:0)))
# load liblammps.so by default
# if name = "g++", load liblammps_g++.so
diff --git a/src/domain.cpp b/src/domain.cpp
index 045d10daef..c9bc7599c0 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -72,6 +72,10 @@ Domain::Domain(LAMMPS *lmp) : Pointers(lmp)
boundary[1][0] = boundary[1][1] = 0;
boundary[2][0] = boundary[2][1] = 0;
+ minxlo = minxhi = 0.0;
+ minylo = minyhi = 0.0;
+ minzlo = minzhi = 0.0;
+
triclinic = 0;
tiltsmall = 1;
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index 84219dd31b..8b76181e4b 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -60,7 +60,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
SPECIAL_LJ,SPECIAL_COUL,
MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER,
MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
- IMAGEINT,TIMESTEP,
+ IMAGEINT,BOUNDMIN,TIMESTEP,
ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,
COMM_MODE,COMM_CUTOFF,COMM_VEL};
@@ -796,6 +796,14 @@ void ReadRestart::header(int incompatible)
domain->nonperiodic = 2;
}
+ } else if (flag == BOUNDMIN) {
+ double minbound[6];
+ read_int();
+ read_double_vec(6,minbound);
+ domain->minxlo = minbound[0]; domain->minxhi = minbound[1];
+ domain->minylo = minbound[2]; domain->minyhi = minbound[3];
+ domain->minzlo = minbound[4]; domain->minzhi = minbound[5];
+
// create new AtomVec class using any stored args
} else if (flag == ATOM_STYLE) {
diff --git a/src/update.cpp b/src/update.cpp
index 4300a3c92e..e012449b9c 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -141,7 +141,7 @@ void Update::set_units(const char *style)
force->hplanck = 95.306976368;
force->mvv2e = 48.88821291 * 48.88821291;
force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
- force->mv2d = 1.0 / 0.602214179;
+ force->mv2d = 1.0 / 0.602214129;
force->nktv2p = 68568.415;
force->qqr2e = 332.06371;
force->qe2f = 23.060549;
@@ -162,7 +162,7 @@ void Update::set_units(const char *style)
force->hplanck = 4.135667403e-3;
force->mvv2e = 1.0364269e-4;
force->ftm2v = 1.0 / 1.0364269e-4;
- force->mv2d = 1.0 / 0.602214179;
+ force->mv2d = 1.0 / 0.602214129;
force->nktv2p = 1.6021765e6;
force->qqr2e = 14.399645;
force->qe2f = 1.0;
diff --git a/src/version.h b/src/version.h
index 1cdeba3d22..0adc31e88e 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "1 Jul 2015"
+#define LAMMPS_VERSION "2 Jul 2015"
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index 57b8a9d584..d891a7f782 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -59,7 +59,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
SPECIAL_LJ,SPECIAL_COUL,
MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER,
MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
- IMAGEINT,TIMESTEP,
+ IMAGEINT,BOUNDMIN,TIMESTEP,
ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,
COMM_MODE,COMM_CUTOFF,COMM_VEL};
@@ -456,6 +456,14 @@ void WriteRestart::header()
write_int(ZPERIODIC,domain->zperiodic);
write_int_vec(BOUNDARY,6,&domain->boundary[0][0]);
+ // added field for shrink-wrap boundaries with minimum - 2 Jul 2015
+
+ double minbound[6];
+ minbound[0] = domain->minxlo; minbound[1] = domain->minxhi;
+ minbound[2] = domain->minylo; minbound[3] = domain->minyhi;
+ minbound[4] = domain->minzlo; minbound[5] = domain->minzhi;
+ write_double_vec(BOUNDMIN,6,minbound);
+
// write atom_style and its args
write_string(ATOM_STYLE,atom->atom_style);