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Merged master into hybrid_parallelizaiton
This commit is contained in:
Richard Berger
5
README
5
README
@ -1,4 +1,5 @@
|
||||
This is the LIGGGHTS software package.
|
||||
This is the LIGGGHTS software package, released by DCS Computing
|
||||
www.dcs-computing.com
|
||||
|
||||
LIGGGHTS - LAMMPS Improved for General Granular and Granular Heat
|
||||
Transfer Simulations
|
||||
@ -6,7 +7,7 @@ Transfer Simulations
|
||||
LIGGGHTS is part of the CFDEMproject
|
||||
www.liggghts.com | www.cfdem.com
|
||||
|
||||
Christoph Kloss, christoph.kloss@cfdem.com
|
||||
Christoph Kloss, christoph.kloss@dcs-computing.com
|
||||
Copyright 2009-2012 JKU Linz
|
||||
Copyright 2012- DCS Computing GmbH, Linz
|
||||
|
||||
|
||||
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@ -14,7 +14,7 @@ atom_style style args :pre
|
||||
|
||||
style = {angle} or {atomic} or {body} or {bond} or {charge} or {dipole} or \
|
||||
{electron} or {ellipsoid} or {full} or {line} or {meso} or \
|
||||
{molecular} or {peri} or {sphere} or {granular} or {tri} or {hybrid} or {sph} :ul
|
||||
{molecular} or {peri} or {sphere} or {granular} or {bond/gran} or {tri} or {hybrid} or {sph} :ul
|
||||
args = none for any style except {body} and {hybrid}
|
||||
{body} args = bstyle bstyle-args
|
||||
bstyle = style of body particles
|
||||
@ -60,6 +60,7 @@ quantities.
|
||||
{atomic} | only the default values | coarse-grain liquids, solids, metals |
|
||||
{body} | mass, inertia moments, quaternion, angular momentum | arbitrary bodies |
|
||||
{bond} | bonds | bead-spring polymers |
|
||||
{bond/gran} | number of bonds and bond information | granular bond models |
|
||||
{charge} | charge | atomic system with charges |
|
||||
{dipole} | charge and dipole moment | system with dipolar particles |
|
||||
{electron} | charge and spin and eradius | electronic force field |
|
||||
@ -97,7 +98,23 @@ basis.
|
||||
For the {sphere} style, the particles are spheres and each stores a
|
||||
per-particle diameter and mass. If the diameter > 0.0, the particle
|
||||
is a finite-size sphere. If the diameter = 0.0, it is a point
|
||||
particle.
|
||||
particle. This is typically used for granular models. Instead of
|
||||
{sphere}, keyword {granular} can be used.
|
||||
|
||||
For the {bond/gran} style, the number of granular bonds per atom is
|
||||
stored, and the information associated to it: the type of each bond,
|
||||
the ID of the bonded partner atom and the so-called bond history.
|
||||
The bond history is similar to the contact history for granular
|
||||
interaction, it stores the internal state of the bond. What exactly
|
||||
is stored in this internal state is defined by the granular
|
||||
"bond style"_bond_gran.html used. There are 2 parameters: The number
|
||||
of bond types, and the maximum number of bonds that each atom can
|
||||
have. For each bond type, the parameters have to be specified via the
|
||||
"bond_coeff"_bond_coeff.html command (see example "here"_bond_gran.html )
|
||||
Note that {bond/gran} is an experimental code which is may not be
|
||||
available in your release of LIGGGHTS. An example for the sytnax is given below:
|
||||
|
||||
atom_style bond/gran n_bondtypes 1 bonds_per_atom 6 :pre
|
||||
|
||||
For the {ellipsoid} style, the particles are ellipsoids and each
|
||||
stores a flag which indicates whether it is a finite-size ellipsoid or
|
||||
|
||||
@ -81,7 +81,8 @@ separately for the x-, y-, and z-axis.
|
||||
|
||||
This fix stores a global vector with 6 components for access by various "output commands"_Section_howto.html#4_15.
|
||||
The first 3 components are equal to the total force on the mesh, the last 3 components store the total torque
|
||||
on the body. Please note that as opposed to "fix mesh/surface/stress"_fix_mesh_surface_stress.html,
|
||||
on the body. The last 3 components store the position of the center of mass of the body.
|
||||
Please note that as opposed to "fix mesh/surface/stress"_fix_mesh_surface_stress.html,
|
||||
the total force and torque contain the contributions of the particles, gravity and the suspension
|
||||
model (if activated).
|
||||
Furthermore, this fix writes the state of the rigid body (translational and rotational) to binary restart files so
|
||||
|
||||
@ -29,10 +29,12 @@ values_spheres = one out of the following options :l
|
||||
option 3 = {x1 y1 z1 r1 x2 y2 r2...} where x/y/z are sphere positions and r are the radii :pre
|
||||
type = obligatory keyword :l
|
||||
mt = multisphere type of the template :l
|
||||
opt_keyword = {mass} or {inertia_tensor} :l
|
||||
opt_keyword = {mass} or {inertia_tensor} or {use_volume} or {use_density} :l
|
||||
{mass} value = mass assigned to this particle template
|
||||
{inertia_tensor} values = Ixx Ixy Ixz Iyy Iyz Izz
|
||||
Ixx Ixy Ixz Iyy Iyz Izz = 6 independant components of the inertia tensor :pre
|
||||
Ixx Ixy Ixz Iyy Iyz Izz = 6 independant components of the inertia tensor
|
||||
{use_volume} = particle density calculated from mass and volume (only if keyword 'mass' is used')
|
||||
{use_density} = particle volume calculated from mass and density (only if keyword 'mass' is used') :pre
|
||||
|
||||
:ule
|
||||
|
||||
@ -70,7 +72,19 @@ and the inertia tensor including its eigensystem.
|
||||
As an alternative, the body's mass and inertia tensor can be specified
|
||||
directly via keywords {mass} and {inertia_tensor}. Note that you can
|
||||
use these keywords only together, i.e. defining only {mass} but not
|
||||
{inertia_tensor} will throw an error.
|
||||
{inertia_tensor} will throw an error. Also note that only 2 out of the
|
||||
3 variables density, mass and volume are independant. Thus, you are
|
||||
offered two options when {mass} and {inertia_tensor} are used:
|
||||
(a) if keyword {use_volume} is specified, LIGGGHTS will use the
|
||||
specified {mass} and volume_mc (the volume of the particle template
|
||||
calculated by the Monte Carlo procedure), and calculate the density from
|
||||
these two variables.
|
||||
(b) if keyword {use_density} is used, LIGGGHTS will use the specified
|
||||
{mass} and the specified {density} (see doc of
|
||||
"fix particletemplate/sphere"_fix_particletemplate_sphere.html command),
|
||||
and the volume of the clump is then calculated from these two variables.
|
||||
Note you have to use either {use_volume} or {use_density} in case
|
||||
{mass} and {inertia_tensor} are used.
|
||||
|
||||
The multisphere type or shape type as defined via the {type} keyword must
|
||||
be unique integer given to each fix particletemplate/multisphere
|
||||
|
||||
@ -52,8 +52,8 @@ general_keyword = {shear} or {store_force} or {store_force_contact} :l
|
||||
{store_force_contact} value = 'yes' or 'no'
|
||||
yes, no = determines if the force for each particle-wall contact is stored in a "fix property/atom"_fix_property.html with id contactforces_(ID), where (ID) is the id of the fix wall/gran command. :pre
|
||||
|
||||
following the general_keyword/value pairs, zero or more model_keyword/model_valuezero pairs may be appended in arbitrary order :l
|
||||
model_type/model_name pairs = described for each model separately "here"_Section_gran_models.html
|
||||
following the general_keyword/value pairs, zero or more model_keyword/model_value pairs may be appended in arbitrary order :l
|
||||
model_keyword/model_value pairs = described for each model separately "here"_Section_gran_models.html
|
||||
:ule
|
||||
|
||||
[Examples:]
|
||||
|
||||
@ -11,7 +11,7 @@ gran model hertz :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
model hertz [other model_type/model_name pairs as described "here"_pair_gran.html] keyword values :pre
|
||||
model hertz \[other model_type/model_name pairs as described "here"_pair_gran.html \] keyword values :pre
|
||||
zero or more keyword/value pairs may be appended :l
|
||||
{limitForce} values = 'on' or 'off'
|
||||
on = ensures that the normal force is never attractive (an artefact that can occur at the end of a collision).
|
||||
|
||||
@ -11,7 +11,7 @@ gran model hertz/stiffness :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
model hertz [other model_type/model_name pairs as described "here"_pair_gran.html] keyword values :pre
|
||||
model hertz \[other model_type/model_name pairs as described "here"_pair_gran.html \] keyword values :pre
|
||||
zero or more keyword/value pairs may be appended :l
|
||||
{limitForce} values = 'on' or 'off'
|
||||
on = ensures that the normal force is never attractive (an artefact that can occur at the end of a collision).
|
||||
|
||||
@ -11,7 +11,7 @@ gran model hooke :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
model hertz [other model_type/model_name pairs as described "here"_pair_gran.html] keyword values :pre
|
||||
model hertz \[other model_type/model_name pairs as described "here"_pair_gran.html \] keyword values :pre
|
||||
zero or more keyword/value pairs may be appended :l
|
||||
{tangential_damping} values = 'on' or 'off'
|
||||
on = activates tangential damping
|
||||
|
||||
@ -11,7 +11,7 @@ gran model hooke/stiffness :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
model hooke/stiffness [other model_type/model_name pairs as described "here"_pair_gran.html] keyword values :pre
|
||||
model hooke/stiffness \[other model_type/model_name pairs as described "here"_pair_gran.html \] keyword values :pre
|
||||
zero or more keyword/value pairs may be appended :l
|
||||
{absolute_damping} values = 'on' or 'off'
|
||||
on = activates tangential damping
|
||||
|
||||
@ -28,9 +28,8 @@ The spring part of the tangential force (k_t) is a "history" effect
|
||||
that accounts for the tangential displacement ("tangential overlap")
|
||||
between the particles for the duration of the time they are in contact.
|
||||
|
||||
If this model is chose, then this "tangential overlap" spring force is
|
||||
If this model is chosen, then this "tangential overlap" spring force is
|
||||
actually calculated / taken into account.
|
||||
|
||||
The coefficient of friction cof is the upper limit of the tangential force through
|
||||
the Coulomb criterion Ft = cof*Fn, where Ft and Fn are the tangential spring and normal
|
||||
force components in the formulas above.
|
||||
|
||||
5
lib/poems/Makefile.lammps
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5
lib/poems/Makefile.lammps
Executable file
@ -0,0 +1,5 @@
|
||||
# Settings that the LAMMPS build will import when this package library is used
|
||||
|
||||
poems_SYSINC =
|
||||
poems_SYSLIB =
|
||||
poems_SYSPATH =
|
||||
117
src/MAKE/Makefile.ubuntuVTK_fpic
Normal file
117
src/MAKE/Makefile.ubuntuVTK_fpic
Normal file
@ -0,0 +1,117 @@
|
||||
# openmpi = Ubuntu 12.04, mpic++, OpenMPI-1.6
|
||||
|
||||
SHELL = /bin/sh
|
||||
|
||||
# ---------------------------------------------------------------------
|
||||
# compiler/linker settings
|
||||
# specify flags and libraries needed for your compiler
|
||||
|
||||
CC = mpic++
|
||||
CCFLAGS = -O2 \
|
||||
-funroll-loops -fstrict-aliasing -Wall -Wno-uninitialized -fPIC
|
||||
SHFLAGS = -fPIC
|
||||
DEPFLAGS = -M
|
||||
LINK = mpic++
|
||||
LINKFLAGS = -O2
|
||||
LIB = -lstdc++
|
||||
ARCHIVE = ar
|
||||
ARFLAGS = -rcsv
|
||||
SIZE = size
|
||||
SHLIBFLAGS = -shared
|
||||
|
||||
# ---------------------------------------------------------------------
|
||||
# LAMMPS-specific settings
|
||||
# specify settings for LAMMPS features you will use
|
||||
# if you change any -D setting, do full re-compile after "make clean"
|
||||
|
||||
# LAMMPS ifdef settings, OPTIONAL
|
||||
# see possible settings in doc/Section_start.html#2_2 (step 4)
|
||||
|
||||
LMP_INC = -DLAMMPS_GZIP -DLAMMPS_VTK
|
||||
|
||||
# MPI library, REQUIRED
|
||||
# see discussion in doc/Section_start.html#2_2 (step 5)
|
||||
# can point to dummy MPI library in src/STUBS as in Makefile.serial
|
||||
# INC = path for mpi.h, MPI compiler settings
|
||||
# PATH = path for MPI library
|
||||
# LIB = name of MPI library
|
||||
|
||||
MPI_INC =
|
||||
MPI_PATH =
|
||||
MPI_LIB =
|
||||
|
||||
# FFT library, OPTIONAL
|
||||
# see discussion in doc/Section_start.html#2_2 (step 6)
|
||||
# can be left blank to use provided KISS FFT library
|
||||
# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
|
||||
# PATH = path for FFT library
|
||||
# LIB = name of FFT library
|
||||
|
||||
FFT_INC =
|
||||
FFT_PATH =
|
||||
FFT_LIB =
|
||||
|
||||
# JPEG and/or PNG library, OPTIONAL
|
||||
# see discussion in doc/Section_start.html#2_2 (step 7)
|
||||
# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
|
||||
# INC = path(s) for jpeglib.h and/or png.h
|
||||
# PATH = path(s) for JPEG library and/or PNG library
|
||||
# LIB = name(s) of JPEG library and/or PNG library
|
||||
|
||||
JPG_INC =
|
||||
JPG_PATH =
|
||||
JPG_LIB =
|
||||
|
||||
# VTK library, OPTIONAL
|
||||
# INC = path for VTK header files
|
||||
# PATH = path for VTK library
|
||||
# LIB = name of VTK library
|
||||
##################################### ADD THESE ITEMS TO OPTIONS FILE OF SOLVER APP IN CFDEM
|
||||
|
||||
VTK_INC = -I/usr/include/vtk-5.8
|
||||
VTK_PATH =
|
||||
VTK_LIB = -lvtkCommon -lvtkFiltering -lvtkIO
|
||||
|
||||
# ---------------------------------------------------------------------
|
||||
# build rules and dependencies
|
||||
# no need to edit this section
|
||||
|
||||
include Makefile.package.settings
|
||||
include Makefile.package
|
||||
|
||||
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(VTK_INC) $(PKG_SYSINC)
|
||||
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(VTK_PATH) $(PKG_SYSPATH)
|
||||
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(VTK_LIB) $(PKG_SYSLIB)
|
||||
|
||||
# Path to src files
|
||||
|
||||
vpath %.cpp ..
|
||||
vpath %.h ..
|
||||
|
||||
# Link target
|
||||
|
||||
$(EXE): $(OBJ)
|
||||
$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
|
||||
$(SIZE) $(EXE)
|
||||
|
||||
# Library target
|
||||
|
||||
lib: $(OBJ)
|
||||
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
|
||||
|
||||
shlib: $(OBJ)
|
||||
$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
|
||||
$(OBJ) $(EXTRA_LIB) $(LIB)
|
||||
|
||||
# Compilation rules
|
||||
|
||||
%.o:%.cpp
|
||||
$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
|
||||
|
||||
%.d:%.cpp
|
||||
$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
|
||||
|
||||
# Individual dependencies
|
||||
|
||||
DEPENDS = $(OBJ:.o=.d)
|
||||
sinclude $(DEPENDS)
|
||||
66
src/PASCAL/Install.sh
Normal file
66
src/PASCAL/Install.sh
Normal file
@ -0,0 +1,66 @@
|
||||
# Install/unInstall package files in LAMMPS
|
||||
# mode = 0/1/2 for uninstall/install/update
|
||||
|
||||
mode=$1
|
||||
|
||||
# arg1 = file, arg2 = file it depends on
|
||||
|
||||
action () {
|
||||
if (test $mode = 0) then
|
||||
rm -f ../$1
|
||||
elif (! cmp -s $1 ../$1) then
|
||||
if (test -z "$2" || test -e ../$2) then
|
||||
cp $1 ..
|
||||
if (test $mode = 2) then
|
||||
echo " updating src/$1"
|
||||
fi
|
||||
fi
|
||||
elif (test -n "$2") then
|
||||
if (test ! -e ../$2) then
|
||||
rm -f ../$1
|
||||
fi
|
||||
fi
|
||||
}
|
||||
|
||||
# all package files with no dependencies
|
||||
|
||||
for file in *.cpp *.h; do
|
||||
action $file
|
||||
done
|
||||
|
||||
# edit 2 Makefile.package files to include/exclude package info
|
||||
|
||||
if (test $1 = 1) then
|
||||
echo "...updating Makefile.package"
|
||||
if (test -e ../Makefile.package) then
|
||||
sed -i -e 's/[^ \t]*pascal[^ \t]* //' ../Makefile.package
|
||||
sed -i -e 's|^PKG_INC =[ \t]*|&-I$(PASCAL_SRC_DIR) |' ../Makefile.package
|
||||
sed -i -e 's|^PKG_PATH =[ \t]*|&-L$(PASCAL_SRC_DIR) -L$(PASCAL_INST_DIR)/lib64 -L$(PASCAL_INST_DIR)/lib -L$(PASCAL_QT5_DIR)/lib -L$(PASCAL_HDF5_DIR)/lib |' ../Makefile.package
|
||||
sed -i -e 's|^PKG_LIB =[ \t]*|&-lpasc_fedora_fpic -lsundials_cvode -lsundials_nvecparallel -lsundials_nvecserial -lQt5Core -lhdf5 -lhdf5_hl -lhdf5_cpp |' ../Makefile.package
|
||||
fi
|
||||
|
||||
# if (test -e ../Makefile.package.settings) then
|
||||
# sed -i -e '/^include.*pascal.*$/d' ../Makefile.package.settings
|
||||
# multiline form needed for BSD sed on Macs
|
||||
# sed -i -e '4 i \include $(PASCAL_SRC_DIR) ' ../Makefile.package.settings
|
||||
# fi
|
||||
|
||||
elif (test $1 = 0) then
|
||||
|
||||
if (test -e ../Makefile.package) then
|
||||
sed -i -e 's/[^ \t]*PASCAL[^ \t]* //' ../Makefile.package
|
||||
sed -i -e 's/[^ \t]*pasc[^ \t]* //' ../Makefile.package
|
||||
sed -i -e 's/[^ \t]*sundial[^ \t]* //' ../Makefile.package
|
||||
sed -i -e 's/[^ \t]*Qt5[^ \t]* //' ../Makefile.package
|
||||
sed -i -e 's/[^ \t]*nvecserial[^ \t]* //' ../Makefile.package
|
||||
sed -i -e 's/[^ \t]*nvecparallel[^ \t]* //' ../Makefile.package
|
||||
sed -i -e 's/[^ \t]*PASCAL_INST_DIR[^ \t]* //' ../Makefile.package
|
||||
sed -i -e 's/[^ \t]*PASCAL_INST_DIR[^ \t]* //' ../Makefile.package
|
||||
sed -i -e 's/[^ \t]*PASCAL_QT5_DIR[^ \t]* //' ../Makefile.package
|
||||
fi
|
||||
|
||||
# if (test -e ../Makefile.package.settings) then
|
||||
# sed -i -e '/^include.*pascal.*$/d' ../Makefile.package.settings
|
||||
# fi
|
||||
|
||||
fi
|
||||
311
src/PASCAL/fix_pascal_couple.cpp
Normal file
311
src/PASCAL/fix_pascal_couple.cpp
Normal file
@ -0,0 +1,311 @@
|
||||
/* ----------------------------------------------------------------------
|
||||
LIGGGHTS - LAMMPS Improved for General Granular and Granular Heat
|
||||
Transfer Simulations
|
||||
|
||||
LIGGGHTS is part of the CFDEMproject
|
||||
www.liggghts.com | www.cfdem.com
|
||||
|
||||
|
||||
Copyright (C): 2014 DCS Computing GmbH (www.dcs-computing.com), Linz, Austria
|
||||
2014 Graz University of Technology (ippt.tugraz.at), Graz, Austria
|
||||
|
||||
LIGGGHTS is based on LAMMPS
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
This software is distributed under the GNU General Public License.
|
||||
|
||||
Parts of the code were developped in the frame of the NanoSim project funded
|
||||
by the European Commission through FP7 Grant agreement no. 604656.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "mpi.h"
|
||||
#include "math.h"
|
||||
#include "stdio.h"
|
||||
#include "string.h"
|
||||
#include "stdlib.h"
|
||||
#include "pascal.h" // these are PASCAL include files
|
||||
#include "fix_pascal_couple.h"
|
||||
#include "atom.h"
|
||||
#include "domain.h"
|
||||
#include "update.h"
|
||||
#include "modify.h"
|
||||
#include "force.h"
|
||||
#include "output.h"
|
||||
#include "group.h"
|
||||
#include "comm.h"
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
#include "fix_property_atom.h"
|
||||
#include "cfd_datacoupling_simple.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace PASCAL_NS;
|
||||
using namespace FixConst;
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Constructor, calls PaScal's constructor
|
||||
------------------------------------------------------------------------- */
|
||||
FixPaScalCouple::FixPaScalCouple(LAMMPS *lmp, int narg, char **arg) :
|
||||
Fix(lmp, narg, arg),
|
||||
fix_shellTemperature_(0),
|
||||
fix_shellHeatFlux_(0),
|
||||
dc_(0),
|
||||
verbose_(false),
|
||||
couple_at_least_every_(0),
|
||||
couple_this_step_(false),
|
||||
pascal_setup_(0),
|
||||
pasc_(0),
|
||||
time_(0.)
|
||||
{
|
||||
iarg_ = 3;
|
||||
|
||||
int me, nprocs;
|
||||
MPI_Comm_rank(world,&me);
|
||||
MPI_Comm_size(MPI_COMM_WORLD,&nprocs);
|
||||
|
||||
if (narg < 5)
|
||||
error->fix_error(FLERR,this,"not enough arguments");
|
||||
|
||||
if (strcmp(arg[iarg_++],"couple_at_least_every"))
|
||||
error->fix_error(FLERR,this,"expecting keyword 'couple_at_least_every'");
|
||||
|
||||
couple_at_least_every_ = force->inumeric(FLERR,arg[iarg_++]);
|
||||
if (couple_at_least_every_ <= 0)
|
||||
error->fix_error(FLERR,this,"'couple_at_least_every' > 0 required");
|
||||
|
||||
nevery = 1;
|
||||
|
||||
//Create datacoupling
|
||||
dc_ = new CfdDatacouplingSimple(lmp,iarg_+1,narg,arg,this);
|
||||
|
||||
// set next reneighbor
|
||||
force_reneighbor = 1;
|
||||
next_reneighbor = update->ntimestep + couple_at_least_every_;
|
||||
|
||||
// TODO: meed parsing here!
|
||||
// TODO: need to parse filename with pascal input
|
||||
|
||||
// create PaScal instance
|
||||
int pascal;
|
||||
if (me < nprocs) pascal = 1;
|
||||
else pascal = MPI_UNDEFINED;
|
||||
|
||||
MPI_Comm comm_pascal;
|
||||
MPI_Comm_split(MPI_COMM_WORLD,pascal,0,&comm_pascal);
|
||||
|
||||
// Open PaScal input script and create PaScal Object
|
||||
if(0 == me)
|
||||
fprintf(screen, "\n...creating PaScal object... \n");
|
||||
if(pascal == 1) pasc_ = new PASCAL_NS::PaScal(0, NULL, comm_pascal,lmp);
|
||||
pascal_setup_ = true;
|
||||
|
||||
char *runDirectory = new char[128];
|
||||
int nStrLength = 0;
|
||||
if (me == 0)
|
||||
{
|
||||
sprintf(runDirectory,"%s", "pascal"); //TODO: add option to specify via parsing
|
||||
nStrLength = strlen(runDirectory) + 1;
|
||||
}
|
||||
MPI_Bcast(&nStrLength,1,MPI_INT,0,MPI_COMM_WORLD);
|
||||
if (nStrLength > 0)
|
||||
{
|
||||
MPI_Bcast(runDirectory,nStrLength,MPI_CHAR,0,MPI_COMM_WORLD);
|
||||
if (pascal == 1) pasc_->set_dir(runDirectory);
|
||||
}
|
||||
|
||||
char *pascalFile = new char[256];
|
||||
nStrLength = 0;
|
||||
if (me == 0)
|
||||
{
|
||||
sprintf(pascalFile, "./%s/%s", runDirectory, "in.pascal"); //TODO: add option to specify via parsing
|
||||
nStrLength = strlen(pascalFile) + 1;
|
||||
}
|
||||
MPI_Bcast(&nStrLength,1,MPI_INT,0,MPI_COMM_WORLD);
|
||||
if (nStrLength > 0)
|
||||
{
|
||||
MPI_Bcast(pascalFile,nStrLength,MPI_CHAR,0,MPI_COMM_WORLD);
|
||||
if (pascal == 1) pasc_->set_input(pascalFile);
|
||||
}
|
||||
|
||||
pasc_->input();
|
||||
|
||||
//Finalized initialization
|
||||
delete [] pascalFile;
|
||||
delete [] runDirectory;
|
||||
|
||||
fprintf(screen, "...PaScal object initialized! \n\n");
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
free all memory for PaScal
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
FixPaScalCouple::~FixPaScalCouple()
|
||||
{
|
||||
delete pasc_;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixPaScalCouple::post_create()
|
||||
{
|
||||
if(dc_)
|
||||
dc_->post_create();
|
||||
else
|
||||
error->all(FLERR,"internal error");
|
||||
|
||||
|
||||
if(verbose_) fprintf(screen, "PaScal::post_create()!\n");
|
||||
// register fixes for quantities to be saved to disk
|
||||
// see fix_property_atom.cpp for meaning of fixargs
|
||||
if(!fix_shellTemperature_)
|
||||
{
|
||||
const char* fixarg[9];
|
||||
fixarg[0]="shellT";
|
||||
fixarg[1]="all";
|
||||
fixarg[2]="property/atom";
|
||||
fixarg[3]="shellT";
|
||||
fixarg[4]="scalar";
|
||||
fixarg[5]="no";
|
||||
fixarg[6]="yes";
|
||||
fixarg[7]="no";
|
||||
fixarg[8]="0.";
|
||||
fix_shellTemperature_ =
|
||||
modify->add_fix_property_atom(9,
|
||||
const_cast<char**>(fixarg),
|
||||
style);
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixPaScalCouple::updatePtrs()
|
||||
{
|
||||
//TODO
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixPaScalCouple::setmask()
|
||||
{
|
||||
int mask = 0;
|
||||
mask |= PRE_EXCHANGE;
|
||||
mask |= END_OF_STEP;
|
||||
return mask;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixPaScalCouple::init()
|
||||
{
|
||||
// TODO: warn if something is wrong
|
||||
|
||||
dc_->init();
|
||||
|
||||
if(0 == atom->map_style)
|
||||
error->fix_error(FLERR,this,"requires an 'atom_modify map' command to allocate an atom map");
|
||||
|
||||
//TODO
|
||||
// error->all(FLERR,"TODO: add more properties here to be pushed/pulled");
|
||||
// error->all(FLERR,"TODO: separate framework and model; put this in derived class");
|
||||
|
||||
// values to be transfered to OF
|
||||
|
||||
dc_->add_push_property("x","vector-atom");
|
||||
dc_->add_push_property("v","vector-atom");
|
||||
dc_->add_push_property("radius","scalar-atom");
|
||||
dc_->add_push_property("id","scalar-atom");
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
make some setup calls to PaScal if necessary
|
||||
set-up is
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixPaScalCouple::setup(int vflag)
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
detect neigh list build / exchange and trigger coupling
|
||||
schedule next coupling
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
int* FixPaScalCouple::get_liggghts_map(int &length)
|
||||
{
|
||||
|
||||
int size_map = atom->get_map_size();
|
||||
length = size_map;
|
||||
|
||||
int *map_copy = NULL;
|
||||
map_copy = memory->create<int>(map_copy, size_map,"map");
|
||||
memcpy(map_copy,atom->get_map_array(),size_map);
|
||||
return map_copy;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
detect neigh list build / exchange and trigger coupling
|
||||
schedule next coupling
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixPaScalCouple::pre_exchange()
|
||||
{
|
||||
couple_this_step_ = true;
|
||||
|
||||
if (next_reneighbor != update->ntimestep)
|
||||
fprintf(screen,"'premature' LIGGGHTS-PaScal coupling because of high flow dynamics\n");
|
||||
|
||||
next_reneighbor = update->ntimestep + couple_at_least_every_;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
call PaScal to catch up with LIGGGHTS
|
||||
------------------------------------------------------------------------- */
|
||||
void FixPaScalCouple::end_of_step()
|
||||
{
|
||||
time_ += update->dt;
|
||||
|
||||
if(!couple_this_step_)
|
||||
return;
|
||||
|
||||
// assemble command and run in PaScal
|
||||
// init upon first use of PaScal, but not afterwards
|
||||
|
||||
char commandstr[200];
|
||||
sprintf(commandstr,"control run %f init %s",time_,pascal_setup_?"yes":"no");
|
||||
fprintf(screen,"PaScal::runCommand()!\n");
|
||||
pasc_->runCommand(commandstr);
|
||||
|
||||
// reset flags and time counter
|
||||
|
||||
couple_this_step_ = false;
|
||||
pascal_setup_ = false;
|
||||
time_ = 0.;
|
||||
|
||||
|
||||
#if 0
|
||||
int currAtom=1;
|
||||
fprintf(screen, "currAtom: %d xcm %g %g %g,vcm %g %g %g ,omega %g %g %g, torque %g %g %g, fcm %g %g %g\n",
|
||||
currAtom,
|
||||
xcm[currAtom][0], xcm[currAtom][1], xcm[currAtom][2],
|
||||
vcm[currAtom][0], vcm[currAtom][1], vcm[currAtom][2],
|
||||
omega[currAtom][0], omega[currAtom][1], omega[currAtom][2],
|
||||
torque[currAtom][0],torque[currAtom][1],torque[currAtom][2],
|
||||
fcm[currAtom][0],fcm[currAtom][1],fcm[currAtom][2]);
|
||||
#endif
|
||||
|
||||
}
|
||||
|
||||
//////////////////////////////////////////////////////////////
|
||||
void* LAMMPS_NS::FixPaScalCouple::find_pull_property(const char *name, const char *type, int &len1, int &len2)
|
||||
{
|
||||
return dc_->find_pull_property(name,type,len1,len2);
|
||||
}
|
||||
|
||||
void* LAMMPS_NS::FixPaScalCouple::find_push_property(const char *name, const char *type, int &len1, int &len2)
|
||||
{
|
||||
return dc_->find_push_property(name,type,len1,len2);
|
||||
}
|
||||
81
src/PASCAL/fix_pascal_couple.h
Normal file
81
src/PASCAL/fix_pascal_couple.h
Normal file
@ -0,0 +1,81 @@
|
||||
/* ----------------------------------------------------------------------
|
||||
LIGGGHTS - LAMMPS Improved for General Granular and Granular Heat
|
||||
Transfer Simulations
|
||||
|
||||
LIGGGHTS is part of the CFDEMproject
|
||||
www.liggghts.com | www.cfdem.com
|
||||
|
||||
|
||||
Copyright (C): 2014 DCS Computing GmbH (www.dcs-computing.com), Linz, Austria
|
||||
2014 Graz University of Technology (ippt.tugraz.at), Graz, Austria
|
||||
|
||||
LIGGGHTS is based on LAMMPS
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
This software is distributed under the GNU General Public License.
|
||||
|
||||
Parts of the code were developped in the frame of the NanoSim project funded
|
||||
by the European Commission through FP7 Grant agreement no. 604656.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef FIX_CLASS
|
||||
|
||||
FixStyle(couple/pascal,FixPaScalCouple)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_FIX_PASCAL_COUPLE_H
|
||||
#define LMP_FIX_PASCAL_COUPLE_H
|
||||
|
||||
#include "fix.h"
|
||||
namespace PASCAL_NS { class PaScal; }
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class FixPaScalCouple : public Fix {
|
||||
public:
|
||||
FixPaScalCouple(class LAMMPS *, int narg, char **arg);
|
||||
~FixPaScalCouple();
|
||||
virtual void post_create();
|
||||
void updatePtrs();
|
||||
|
||||
int setmask();
|
||||
void init();
|
||||
void setup(int);
|
||||
|
||||
void pre_exchange();
|
||||
void end_of_step();
|
||||
|
||||
int* get_liggghts_map(int &length);
|
||||
|
||||
void* find_pull_property(const char *name, const char *type, int &len1, int &len2);
|
||||
|
||||
void* find_push_property(const char *name, const char *type, int &len1, int &len2);
|
||||
|
||||
protected:
|
||||
|
||||
class FixPropertyAtom* fix_shellTemperature_;
|
||||
class FixPropertyAtom* fix_shellHeatFlux_;
|
||||
|
||||
private:
|
||||
|
||||
// data transfer is handled by this class
|
||||
class CfdDatacouplingSimple *dc_;
|
||||
|
||||
bool verbose_;
|
||||
int couple_at_least_every_;
|
||||
bool couple_this_step_;
|
||||
bool pascal_setup_;
|
||||
double time_;
|
||||
int iarg_;
|
||||
|
||||
// PaScal Object
|
||||
PASCAL_NS::PaScal *pasc_;
|
||||
};
|
||||
|
||||
} //end namespace
|
||||
#endif
|
||||
#endif
|
||||
|
||||
@ -1,36 +0,0 @@
|
||||
|
||||
Microsoft Visual Studio Solution File, Format Version 9.00
|
||||
# Visual Studio 2005
|
||||
Project("{8BC9CEB8-8B4A-11D0-8D11-00A0C91BC942}") = "STUBS", "STUBS.vcproj", "{FD83089F-1BF6-455F-9BEA-BB1C21FC137C}"
|
||||
EndProject
|
||||
Project("{8BC9CEB8-8B4A-11D0-8D11-00A0C91BC942}") = "LAMMPS", "LAMMPS.vcproj", "{74AC9767-A52F-47BD-BB26-07C739DA3EA5}"
|
||||
EndProject
|
||||
Global
|
||||
GlobalSection(SolutionConfigurationPlatforms) = preSolution
|
||||
Debug_STUBS|Win32 = Debug_STUBS|Win32
|
||||
Debug|Win32 = Debug|Win32
|
||||
Release_STUBS|Win32 = Release_STUBS|Win32
|
||||
Release|Win32 = Release|Win32
|
||||
EndGlobalSection
|
||||
GlobalSection(ProjectConfigurationPlatforms) = postSolution
|
||||
{FD83089F-1BF6-455F-9BEA-BB1C21FC137C}.Debug_STUBS|Win32.ActiveCfg = Debug_STUBS|Win32
|
||||
{FD83089F-1BF6-455F-9BEA-BB1C21FC137C}.Debug_STUBS|Win32.Build.0 = Debug_STUBS|Win32
|
||||
{FD83089F-1BF6-455F-9BEA-BB1C21FC137C}.Debug|Win32.ActiveCfg = Debug_STUBS|Win32
|
||||
{FD83089F-1BF6-455F-9BEA-BB1C21FC137C}.Debug|Win32.Build.0 = Debug_STUBS|Win32
|
||||
{FD83089F-1BF6-455F-9BEA-BB1C21FC137C}.Release_STUBS|Win32.ActiveCfg = Release_STUBS|Win32
|
||||
{FD83089F-1BF6-455F-9BEA-BB1C21FC137C}.Release_STUBS|Win32.Build.0 = Release_STUBS|Win32
|
||||
{FD83089F-1BF6-455F-9BEA-BB1C21FC137C}.Release|Win32.ActiveCfg = Release_STUBS|Win32
|
||||
{FD83089F-1BF6-455F-9BEA-BB1C21FC137C}.Release|Win32.Build.0 = Release_STUBS|Win32
|
||||
{74AC9767-A52F-47BD-BB26-07C739DA3EA5}.Debug_STUBS|Win32.ActiveCfg = Debug_STUBS|Win32
|
||||
{74AC9767-A52F-47BD-BB26-07C739DA3EA5}.Debug_STUBS|Win32.Build.0 = Debug_STUBS|Win32
|
||||
{74AC9767-A52F-47BD-BB26-07C739DA3EA5}.Debug|Win32.ActiveCfg = Debug|Win32
|
||||
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|
||||
<PreprocessorDefinitions>WIN32;NDEBUG;_CONSOLE;_CRT_SECURE_NO_DEPRECATE;FFT_FFTW;_USE_MATH_DEFINES;NOMINMAX;%(PreprocessorDefinitions)</PreprocessorDefinitions>
|
||||
<RuntimeLibrary>MultiThreadedDLL</RuntimeLibrary>
|
||||
<PrecompiledHeader>
|
||||
</PrecompiledHeader>
|
||||
<WarningLevel>Level3</WarningLevel>
|
||||
<DebugInformationFormat>ProgramDatabase</DebugInformationFormat>
|
||||
<DisableSpecificWarnings>4267;4244;4101;4996;%(DisableSpecificWarnings)</DisableSpecificWarnings>
|
||||
</ClCompile>
|
||||
<Link>
|
||||
<AdditionalDependencies>$(OutDir)stubs.lib;extra/fftw2/FFTW2dll.lib;%(AdditionalDependencies)</AdditionalDependencies>
|
||||
<GenerateDebugInformation>true</GenerateDebugInformation>
|
||||
<SubSystem>Console</SubSystem>
|
||||
<OptimizeReferences>true</OptimizeReferences>
|
||||
<EnableCOMDATFolding>true</EnableCOMDATFolding>
|
||||
<TargetMachine>MachineX86</TargetMachine>
|
||||
</Link>
|
||||
</ItemDefinitionGroup>
|
||||
<ItemDefinitionGroup Condition="'$(Configuration)|$(Platform)'=='Release_STUBS|x64'">
|
||||
<ClCompile>
|
||||
<AdditionalIncludeDirectories>..;extra;../STUBS;../../lib/awpmd/systems/interact/TCP;../MOLECULE;../KSPACE;extra/fftw2;../MANYBODY;%(AdditionalIncludeDirectories)</AdditionalIncludeDirectories>
|
||||
<PreprocessorDefinitions>WIN32;NDEBUG;_CONSOLE;_CRT_SECURE_NO_DEPRECATE;FFT_FFTW;_USE_MATH_DEFINES;NOMINMAX;%(PreprocessorDefinitions)</PreprocessorDefinitions>
|
||||
<RuntimeLibrary>MultiThreadedDLL</RuntimeLibrary>
|
||||
<PrecompiledHeader>
|
||||
</PrecompiledHeader>
|
||||
<WarningLevel>Level3</WarningLevel>
|
||||
<DebugInformationFormat>ProgramDatabase</DebugInformationFormat>
|
||||
<DisableSpecificWarnings>4267;4244;4101;4996;%(DisableSpecificWarnings)</DisableSpecificWarnings>
|
||||
</ClCompile>
|
||||
<Link>
|
||||
<AdditionalDependencies>$(OutDir)stubs.lib;extra/fftw2/FFTW2dll.lib;%(AdditionalDependencies)</AdditionalDependencies>
|
||||
<GenerateDebugInformation>true</GenerateDebugInformation>
|
||||
<SubSystem>Console</SubSystem>
|
||||
<OptimizeReferences>true</OptimizeReferences>
|
||||
<EnableCOMDATFolding>true</EnableCOMDATFolding>
|
||||
</Link>
|
||||
</ItemDefinitionGroup>
|
||||
<Import Project="$(VCTargetsPath)\Microsoft.Cpp.targets" />
|
||||
<ImportGroup Label="ExtensionTargets">
|
||||
</ImportGroup>
|
||||
</Project>
|
||||
@ -3,7 +3,7 @@ Microsoft Visual Studio Solution File, Format Version 12.00
|
||||
# Visual Studio Express 2012 for Windows Desktop
|
||||
Project("{8BC9CEB8-8B4A-11D0-8D11-00A0C91BC942}") = "STUBS", "STUBS.vcxproj", "{FD83089F-1BF6-455F-9BEA-BB1C21FC137C}"
|
||||
EndProject
|
||||
Project("{8BC9CEB8-8B4A-11D0-8D11-00A0C91BC942}") = "LIGGGHTS", "LIGGGHTS-PUBLIC.vcxproj", "{74AC9767-A52F-47BD-BB26-07C739DA3EA5}"
|
||||
Project("{8BC9CEB8-8B4A-11D0-8D11-00A0C91BC942}") = "LIGGGHTS", "LIGGGHTS.vcxproj", "{74AC9767-A52F-47BD-BB26-07C739DA3EA5}"
|
||||
EndProject
|
||||
Global
|
||||
GlobalSection(SolutionConfigurationPlatforms) = preSolution
|
||||
@ -1,33 +0,0 @@
|
||||
INSTRUCTIONS FOR COMPILING LIGGGHTS WITH VISUAL STUDIO 2010/2012
|
||||
(Ultimate, Professional or Express Versions)
|
||||
|
||||
To compile LIGGGHTS open the LIGGGHTS-PUBLIC_VS2012 Solution
|
||||
|
||||
The LIGGGHTS project has configurations to compile either with MPI
|
||||
support or with MPI stubs. *
|
||||
|
||||
To compile with MPI:
|
||||
|
||||
1. Install MPICH for Windows (http://www.mpich.org/), validate the
|
||||
corresponding include and lib directories in the project properties
|
||||
of LIGGGHTS: LIGGGHTS/Properties/Configuration Properties/VC++ Directories **
|
||||
|
||||
2. Compile LIGGGHTS using Debug or Release configurations from the
|
||||
provided projects (use x64 for 64bit binary)
|
||||
|
||||
To compile with MPI STUBS
|
||||
|
||||
1. Compile STUBS.vcproj
|
||||
|
||||
2. Compile LIGGGHTS using Debug_STUBS or Release_STUBS configurations
|
||||
from the provided project (use x64 for 64bit binary)
|
||||
|
||||
|
||||
* For Visual Studio versions prior to 2012 the Platform Toolset setting has to
|
||||
be adjusted for each project. This setting can be changed under:
|
||||
Properties/Configuration Properties/General/General/Platform Toolset
|
||||
|
||||
** Note: Depending on your MPICH Installation (32bit, 64bit) and your Windows
|
||||
Installation (32bit, 64bit) you might have to change the 32bit paths from
|
||||
c:\Program Files (x86)\ to C:\Program Files\. The supplied solution was created
|
||||
on a 64bit system.
|
||||
@ -1,78 +1,78 @@
|
||||
INSTRUCTIONS FOR COMPILING LAMMPS WITH VISUAL STUDIO 2005
|
||||
INSTRUCTIONS FOR COMPILING LIGGGHTS WITH VISUAL STUDIO 2010/2012/2013
|
||||
(Ultimate, Professional or Express Versions)
|
||||
|
||||
The provided project
|
||||
#######################################################################################
|
||||
IMPORTANT: If you used Git on Windows to get this code, ensure that Unix-style line
|
||||
endings are used throughout the project. "Git for Windows" will ask during installation
|
||||
how it should handle newlines, we recommend Option 2. "Checkout as-is, commit Unix-style
|
||||
line endings". The simplest way to check if everything is alright is opening
|
||||
Make.sh in the source folder using a text editor such as Notepad++. Verify that lines
|
||||
end with LF and not CR LF.
|
||||
#######################################################################################
|
||||
|
||||
LAMMPS.vcproj
|
||||
#######################################################################################
|
||||
IMPORTANT: Prior to opening the Visual Studio project, some files must be generated and
|
||||
updated. This is why the project file only contains lammps.cpp and lammps.h in the
|
||||
beginning.
|
||||
|
||||
includes the minimal package set: KSPACE, MANYBODY, MOLECULE.
|
||||
LIGGGHTS build routine uses GNU tools before compilation to generate headers.
|
||||
The easiest way to generate these files is to install Cygwin, a utility which allows
|
||||
many Unix utilities to run on Windows. Using these ported unix utilties one can
|
||||
trigger the file generation.
|
||||
|
||||
The package set may be reconfiured with the help of the supplied VS
|
||||
macro (see below).
|
||||
1. Download the Cygwin installer (https://www.cygwin.com/)
|
||||
2. Install Cygwin: Beside the core installation, also install Python
|
||||
2. Open a Cygwin shell and go to source folder (parent folder of this one)
|
||||
|
||||
The project has configurations to compile either with MPI support or
|
||||
with MPI stubs.
|
||||
$ cd /cygdrive/c/your-windows-path-to-your-liggghts-folder/
|
||||
|
||||
To compile with MPI:
|
||||
3. Run the following commands in that folder
|
||||
|
||||
1. Install MPICH for Windows, specify the corresponding include and
|
||||
lib directories in MSVS/Tools/Options/Projects and Solutions/VC++
|
||||
Directories
|
||||
$ sh Make.sh style
|
||||
$ sh Make.sh models
|
||||
|
||||
2. Compile LAMMPS using Debug or Release configurations from the
|
||||
provided projects
|
||||
4. Verify if files were generated:
|
||||
|
||||
To compile with MPI STUBS
|
||||
$ ls style_*
|
||||
should output a list of style file headers
|
||||
|
||||
$ cat style_contact_model.h
|
||||
should output a long list of GRAN_MODEL(....) lines
|
||||
|
||||
5. Finally one must update the Visual Studio project in the WINDOWS folder. To do this,
|
||||
run the following Python script inside of the WINDOWS folder
|
||||
|
||||
$ cd WINDOWS/
|
||||
$ python update_project.py LIGGGHTS.vcxproj
|
||||
|
||||
This will update all headers and implementation files from the LIGGGHTS source
|
||||
directory and insert them into the Visual Studio project.
|
||||
#######################################################################################
|
||||
|
||||
To compile LIGGGHTS open the LIGGGHTS_VS2013 Solution
|
||||
|
||||
The LIGGGHTS project has configurations to compile either with MPI
|
||||
support or with MPI stubs. *
|
||||
|
||||
To compile WITH MPI:
|
||||
|
||||
1. Install MS-MPI by downloading the HPC Pack MS-MPI Redistributable Package
|
||||
from http://www.microsoft.com/en-us/download/details.aspx?id=41634
|
||||
Validate corresponding include and lib directories in the project properties
|
||||
of LIGGGHTS: LIGGGHTS/Properties/Configuration Properties/VC++ Directories **
|
||||
Here is a tutorial on MS-MPI: http://www.cs.ucla.edu/~zhu/tutorial/Using_MS-MPI.pdf
|
||||
|
||||
2. Compile LIGGGHTS using Debug or Release configurations from the
|
||||
provided projects (use x64 for 64bit binary)
|
||||
|
||||
To compile WITHOUT MPI, but instead using MPI STUBS
|
||||
|
||||
1. Compile STUBS.vcproj
|
||||
|
||||
2. Compile LAMMPS using Debug_STUBS or Release_STUBS configurations
|
||||
from the provided project
|
||||
|
||||
To run the code you may need mpich and fftw213 dlls accessible by the
|
||||
system search (they may be copied to Windows/system32 directory). The
|
||||
fftw213 dlls can be found in vs9/extra/fftw213 or downloaded from the
|
||||
fftw site
|
||||
|
||||
To customise the packages via a Visual Basic macro:
|
||||
|
||||
1. Load LAMMPS solution in Visual Studio IDE
|
||||
2. Select in the main menu "Tools/Macros/Load Macro Project..."
|
||||
and load the file src/WINDOWS/LAMMPS.vsmacros
|
||||
3. In the "Macro Explorer" on the right panel open LAMMPS and LAMMPS_settings
|
||||
4. Double click on "ManagePackages" to run the configuration
|
||||
macro. Please note that the window for running macro sometimes
|
||||
opens in the background, so use Alt-TAB to locate it.
|
||||
5. Configure a custom set of packages and press Ok. Wait till the
|
||||
macro completes.
|
||||
6. Rebuild the LAMMPS project
|
||||
|
||||
Before the first build or after an update from LAMMPS src repository
|
||||
it is recommended to run "ManagePackages" macro an check "Refresh file
|
||||
list in src filter" to get an up to date list of source files in the
|
||||
"src" project filter. This may be needed as the file composition in
|
||||
src may change between LAMMPS releases.
|
||||
|
||||
Some of the packages were not tested to be compatible with VS compiler
|
||||
or require additional libraries. They are marked with asterics in the
|
||||
package list displayed when the macro is running. If you wish to try
|
||||
those packages, install them using the macro and then change the
|
||||
project properties (libraries, includes, etc.) manually.
|
||||
|
||||
Please note that "ManagePackages" macro works on the project named
|
||||
LAMMPS. So if you rename the LAMMPS project and still want to use
|
||||
automatic package configuration, please specify the new name in the
|
||||
line "Dim LAMMPS_project_name As String =" at the beginning of the
|
||||
macro code.
|
||||
|
||||
The default package options such as the path to include and library
|
||||
files, description, etc can also be changed by editing the
|
||||
"ManagePackages" macro code. To do this right click on
|
||||
"ManagePackages" in the "Macro Explorer" and select Edit. Then go to
|
||||
the section named
|
||||
|
||||
"===================== Custom Package options ========================",
|
||||
|
||||
find the required package and change its properties by modyfing the
|
||||
corresponding PKG_OPTS(...) entry.
|
||||
2. Compile LIGGGHTS using Debug_STUBS or Release_STUBS configurations
|
||||
from the provided project (use x64 for 64bit binary)
|
||||
|
||||
|
||||
* For Visual Studio versions prior to 2013 the Platform Toolset setting has to
|
||||
be adjusted for each project. This setting can be changed under:
|
||||
Properties/Configuration Properties/General/General/Platform Toolset
|
||||
@ -1,33 +0,0 @@
|
||||
INSTRUCTIONS FOR COMPILING LIGGGHTS WITH VISUAL STUDIO 2010/2012
|
||||
(Ultimate, Professional or Express Versions)
|
||||
|
||||
To compile LIGGGHTS open the LIGGGHTS_VS2012 Solution
|
||||
|
||||
The LIGGGHTS project has configurations to compile either with MPI
|
||||
support or with MPI stubs. *
|
||||
|
||||
To compile with MPI:
|
||||
|
||||
1. Install MPICH for Windows (http://www.mpich.org/), validate the
|
||||
corresponding include and lib directories in the project properties
|
||||
of LIGGGHTS: LIGGGHTS/Properties/Configuration Properties/VC++ Directories **
|
||||
|
||||
2. Compile LIGGGHTS using Debug or Release configurations from the
|
||||
provided projects (use x64 for 64bit binary)
|
||||
|
||||
To compile with MPI STUBS
|
||||
|
||||
1. Compile STUBS.vcproj
|
||||
|
||||
2. Compile LIGGGHTS using Debug_STUBS or Release_STUBS configurations
|
||||
from the provided project (use x64 for 64bit binary)
|
||||
|
||||
|
||||
* For Visual Studio versions prior to 2012 the Platform Toolset setting has to
|
||||
be adjusted for each project. This setting can be changed under:
|
||||
Properties/Configuration Properties/General/General/Platform Toolset
|
||||
|
||||
** Note: Depending on your MPICH Installation (32bit, 64bit) and your Windows
|
||||
Installation (32bit, 64bit) you might have to change the 32bit paths from
|
||||
c:\Program Files (x86)\ to C:\Program Files\. The supplied solution was created
|
||||
on a 64bit system.
|
||||
@ -1,5 +1,5 @@
|
||||
<?xml version="1.0" encoding="utf-8"?>
|
||||
<Project DefaultTargets="Build" ToolsVersion="4.0" xmlns="http://schemas.microsoft.com/developer/msbuild/2003">
|
||||
<Project DefaultTargets="Build" ToolsVersion="12.0" xmlns="http://schemas.microsoft.com/developer/msbuild/2003">
|
||||
<ItemGroup Label="ProjectConfigurations">
|
||||
<ProjectConfiguration Include="Debug_STUBS|Win32">
|
||||
<Configuration>Debug_STUBS</Configuration>
|
||||
@ -26,19 +26,19 @@
|
||||
<Import Project="$(VCTargetsPath)\Microsoft.Cpp.Default.props" />
|
||||
<PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Release_STUBS|Win32'" Label="Configuration">
|
||||
<ConfigurationType>StaticLibrary</ConfigurationType>
|
||||
<PlatformToolset>v110</PlatformToolset>
|
||||
<PlatformToolset>v120</PlatformToolset>
|
||||
</PropertyGroup>
|
||||
<PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Release_STUBS|x64'" Label="Configuration">
|
||||
<ConfigurationType>StaticLibrary</ConfigurationType>
|
||||
<PlatformToolset>v110</PlatformToolset>
|
||||
<PlatformToolset>v120</PlatformToolset>
|
||||
</PropertyGroup>
|
||||
<PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Debug_STUBS|Win32'" Label="Configuration">
|
||||
<ConfigurationType>StaticLibrary</ConfigurationType>
|
||||
<PlatformToolset>v110</PlatformToolset>
|
||||
<PlatformToolset>v120</PlatformToolset>
|
||||
</PropertyGroup>
|
||||
<PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Debug_STUBS|x64'" Label="Configuration">
|
||||
<ConfigurationType>StaticLibrary</ConfigurationType>
|
||||
<PlatformToolset>v110</PlatformToolset>
|
||||
<PlatformToolset>v120</PlatformToolset>
|
||||
</PropertyGroup>
|
||||
<Import Project="$(VCTargetsPath)\Microsoft.Cpp.props" />
|
||||
<ImportGroup Label="ExtensionSettings">
|
||||
|
||||
@ -1,9 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\MOLECULE\angle_charmm.h"
|
||||
#include "..\..\MOLECULE\angle_cosine.h"
|
||||
#include "..\..\MOLECULE\angle_cosine_delta.h"
|
||||
#include "..\..\MOLECULE\angle_cosine_periodic.h"
|
||||
#include "..\..\MOLECULE\angle_cosine_squared.h"
|
||||
#include "..\..\MOLECULE\angle_harmonic.h"
|
||||
#include "..\..\MOLECULE\angle_hybrid.h"
|
||||
#include "..\..\MOLECULE\angle_table.h"
|
||||
@ -1,12 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\atom_vec_atomic.h"
|
||||
#include "..\..\atom_vec_charge.h"
|
||||
#include "..\..\atom_vec_ellipsoid.h"
|
||||
#include "..\..\atom_vec_hybrid.h"
|
||||
#include "..\..\atom_vec_line.h"
|
||||
#include "..\..\atom_vec_sphere.h"
|
||||
#include "..\..\atom_vec_tri.h"
|
||||
#include "..\..\MOLECULE\atom_vec_angle.h"
|
||||
#include "..\..\MOLECULE\atom_vec_bond.h"
|
||||
#include "..\..\MOLECULE\atom_vec_full.h"
|
||||
#include "..\..\MOLECULE\atom_vec_molecular.h"
|
||||
@ -1,9 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\bond_hybrid.h"
|
||||
#include "..\..\MOLECULE\bond_fene.h"
|
||||
#include "..\..\MOLECULE\bond_fene_expand.h"
|
||||
#include "..\..\MOLECULE\bond_harmonic.h"
|
||||
#include "..\..\MOLECULE\bond_morse.h"
|
||||
#include "..\..\MOLECULE\bond_nonlinear.h"
|
||||
#include "..\..\MOLECULE\bond_quartic.h"
|
||||
#include "..\..\MOLECULE\bond_table.h"
|
||||
@ -1,16 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\balance.h"
|
||||
#include "..\..\change_box.h"
|
||||
#include "..\..\create_atoms.h"
|
||||
#include "..\..\create_box.h"
|
||||
#include "..\..\delete_atoms.h"
|
||||
#include "..\..\delete_bonds.h"
|
||||
#include "..\..\displace_atoms.h"
|
||||
#include "..\..\minimize.h"
|
||||
#include "..\..\read_data.h"
|
||||
#include "..\..\read_restart.h"
|
||||
#include "..\..\replicate.h"
|
||||
#include "..\..\run.h"
|
||||
#include "..\..\set.h"
|
||||
#include "..\..\velocity.h"
|
||||
#include "..\..\write_restart.h"
|
||||
@ -1,44 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\compute_angle_local.h"
|
||||
#include "..\..\compute_atom_molecule.h"
|
||||
#include "..\..\compute_bond_local.h"
|
||||
#include "..\..\compute_centro_atom.h"
|
||||
#include "..\..\compute_cluster_atom.h"
|
||||
#include "..\..\compute_cna_atom.h"
|
||||
#include "..\..\compute_com.h"
|
||||
#include "..\..\compute_com_molecule.h"
|
||||
#include "..\..\compute_coord_atom.h"
|
||||
#include "..\..\compute_dihedral_local.h"
|
||||
#include "..\..\compute_displace_atom.h"
|
||||
#include "..\..\compute_erotate_sphere.h"
|
||||
#include "..\..\compute_group_group.h"
|
||||
#include "..\..\compute_gyration.h"
|
||||
#include "..\..\compute_gyration_molecule.h"
|
||||
#include "..\..\compute_heat_flux.h"
|
||||
#include "..\..\compute_improper_local.h"
|
||||
#include "..\..\compute_ke.h"
|
||||
#include "..\..\compute_ke_atom.h"
|
||||
#include "..\..\compute_msd.h"
|
||||
#include "..\..\compute_msd_molecule.h"
|
||||
#include "..\..\compute_pair.h"
|
||||
#include "..\..\compute_pair_local.h"
|
||||
#include "..\..\compute_pe.h"
|
||||
#include "..\..\compute_pe_atom.h"
|
||||
#include "..\..\compute_pressure.h"
|
||||
#include "..\..\compute_property_atom.h"
|
||||
#include "..\..\compute_property_local.h"
|
||||
#include "..\..\compute_property_molecule.h"
|
||||
#include "..\..\compute_rdf.h"
|
||||
#include "..\..\compute_reduce.h"
|
||||
#include "..\..\compute_reduce_region.h"
|
||||
#include "..\..\compute_slice.h"
|
||||
#include "..\..\compute_stress_atom.h"
|
||||
#include "..\..\compute_temp.h"
|
||||
#include "..\..\compute_temp_com.h"
|
||||
#include "..\..\compute_temp_deform.h"
|
||||
#include "..\..\compute_temp_partial.h"
|
||||
#include "..\..\compute_temp_profile.h"
|
||||
#include "..\..\compute_temp_ramp.h"
|
||||
#include "..\..\compute_temp_region.h"
|
||||
#include "..\..\compute_temp_sphere.h"
|
||||
#include "..\..\compute_ti.h"
|
||||
@ -1,7 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\MOLECULE\dihedral_charmm.h"
|
||||
#include "..\..\MOLECULE\dihedral_harmonic.h"
|
||||
#include "..\..\MOLECULE\dihedral_helix.h"
|
||||
#include "..\..\MOLECULE\dihedral_hybrid.h"
|
||||
#include "..\..\MOLECULE\dihedral_multi_harmonic.h"
|
||||
#include "..\..\MOLECULE\dihedral_opls.h"
|
||||
@ -1,8 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\dump_atom.h"
|
||||
#include "..\..\dump_cfg.h"
|
||||
#include "..\..\dump_custom.h"
|
||||
#include "..\..\dump_dcd.h"
|
||||
#include "..\..\dump_image.h"
|
||||
#include "..\..\dump_local.h"
|
||||
#include "..\..\dump_xyz.h"
|
||||
@ -1,69 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\fix_adapt.h"
|
||||
#include "..\..\fix_addforce.h"
|
||||
#include "..\..\fix_aveforce.h"
|
||||
#include "..\..\fix_ave_atom.h"
|
||||
#include "..\..\fix_ave_correlate.h"
|
||||
#include "..\..\fix_ave_histo.h"
|
||||
#include "..\..\fix_ave_spatial.h"
|
||||
#include "..\..\fix_ave_time.h"
|
||||
#include "..\..\fix_box_relax.h"
|
||||
#include "..\..\fix_deform.h"
|
||||
#include "..\..\fix_deposit.h"
|
||||
#include "..\..\fix_drag.h"
|
||||
#include "..\..\fix_dt_reset.h"
|
||||
#include "..\..\fix_efield.h"
|
||||
#include "..\..\fix_enforce2d.h"
|
||||
#include "..\..\fix_evaporate.h"
|
||||
#include "..\..\fix_external.h"
|
||||
#include "..\..\fix_gravity.h"
|
||||
#include "..\..\fix_heat.h"
|
||||
#include "..\..\fix_indent.h"
|
||||
#include "..\..\fix_langevin.h"
|
||||
#include "..\..\fix_lineforce.h"
|
||||
#include "..\..\fix_minimize.h"
|
||||
#include "..\..\fix_momentum.h"
|
||||
#include "..\..\fix_move.h"
|
||||
#include "..\..\fix_nph.h"
|
||||
#include "..\..\fix_nph_sphere.h"
|
||||
#include "..\..\fix_npt.h"
|
||||
#include "..\..\fix_npt_sphere.h"
|
||||
#include "..\..\fix_nve.h"
|
||||
#include "..\..\fix_nve_limit.h"
|
||||
#include "..\..\fix_nve_noforce.h"
|
||||
#include "..\..\fix_nve_sphere.h"
|
||||
#include "..\..\fix_nvt.h"
|
||||
#include "..\..\fix_nvt_sllod.h"
|
||||
#include "..\..\fix_nvt_sphere.h"
|
||||
#include "..\..\fix_orient_fcc.h"
|
||||
#include "..\..\fix_planeforce.h"
|
||||
#include "..\..\fix_press_berendsen.h"
|
||||
#include "..\..\fix_print.h"
|
||||
#include "..\..\fix_read_restart.h"
|
||||
#include "..\..\fix_recenter.h"
|
||||
#include "..\..\fix_respa.h"
|
||||
#include "..\..\fix_restrain.h"
|
||||
#include "..\..\fix_rigid.h"
|
||||
#include "..\..\fix_rigid_nve.h"
|
||||
#include "..\..\fix_rigid_nvt.h"
|
||||
#include "..\..\fix_setforce.h"
|
||||
#include "..\..\fix_shake.h"
|
||||
#include "..\..\fix_shear_history.h"
|
||||
#include "..\..\fix_spring.h"
|
||||
#include "..\..\fix_spring_rg.h"
|
||||
#include "..\..\fix_spring_self.h"
|
||||
#include "..\..\fix_store_force.h"
|
||||
#include "..\..\fix_store_state.h"
|
||||
#include "..\..\fix_temp_berendsen.h"
|
||||
#include "..\..\fix_temp_rescale.h"
|
||||
#include "..\..\fix_thermal_conductivity.h"
|
||||
#include "..\..\fix_tmd.h"
|
||||
#include "..\..\fix_ttm.h"
|
||||
#include "..\..\fix_viscosity.h"
|
||||
#include "..\..\fix_viscous.h"
|
||||
#include "..\..\fix_wall_harmonic.h"
|
||||
#include "..\..\fix_wall_lj126.h"
|
||||
#include "..\..\fix_wall_lj93.h"
|
||||
#include "..\..\fix_wall_reflect.h"
|
||||
#include "..\..\fix_wall_region.h"
|
||||
#include "..\..\MANYBODY\fix_qeq_comb.h"
|
||||
@ -1,5 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\MOLECULE\improper_cvff.h"
|
||||
#include "..\..\MOLECULE\improper_harmonic.h"
|
||||
#include "..\..\MOLECULE\improper_hybrid.h"
|
||||
#include "..\..\MOLECULE\improper_umbrella.h"
|
||||
@ -1,3 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\respa.h"
|
||||
#include "..\..\verlet.h"
|
||||
@ -1,5 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\KSPACE\ewald.h"
|
||||
#include "..\..\KSPACE\pppm.h"
|
||||
#include "..\..\KSPACE\pppm_cg.h"
|
||||
#include "..\..\KSPACE\pppm_tip4p.h"
|
||||
@ -1,6 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\min_cg.h"
|
||||
#include "..\..\min_fire.h"
|
||||
#include "..\..\min_hftn.h"
|
||||
#include "..\..\min_quickmin.h"
|
||||
#include "..\..\min_sd.h"
|
||||
@ -1,49 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\pair_beck.h"
|
||||
#include "..\..\pair_born.h"
|
||||
#include "..\..\pair_born_coul_wolf.h"
|
||||
#include "..\..\pair_buck.h"
|
||||
#include "..\..\pair_buck_coul_cut.h"
|
||||
#include "..\..\pair_coul_cut.h"
|
||||
#include "..\..\pair_coul_debye.h"
|
||||
#include "..\..\pair_coul_wolf.h"
|
||||
#include "..\..\pair_dpd.h"
|
||||
#include "..\..\pair_dpd_tstat.h"
|
||||
#include "..\..\pair_gauss.h"
|
||||
#include "..\..\pair_hybrid.h"
|
||||
#include "..\..\pair_hybrid_overlay.h"
|
||||
#include "..\..\pair_lj96_cut.h"
|
||||
#include "..\..\pair_lj_cubic.h"
|
||||
#include "..\..\pair_lj_cut.h"
|
||||
#include "..\..\pair_lj_cut_coul_cut.h"
|
||||
#include "..\..\pair_lj_cut_coul_debye.h"
|
||||
#include "..\..\pair_lj_expand.h"
|
||||
#include "..\..\pair_lj_gromacs.h"
|
||||
#include "..\..\pair_lj_gromacs_coul_gromacs.h"
|
||||
#include "..\..\pair_lj_smooth.h"
|
||||
#include "..\..\pair_lj_smooth_linear.h"
|
||||
#include "..\..\pair_morse.h"
|
||||
#include "..\..\pair_soft.h"
|
||||
#include "..\..\pair_table.h"
|
||||
#include "..\..\pair_yukawa.h"
|
||||
#include "..\..\MANYBODY\pair_adp.h"
|
||||
#include "..\..\MANYBODY\pair_airebo.h"
|
||||
#include "..\..\MANYBODY\pair_comb.h"
|
||||
#include "..\..\MANYBODY\pair_eam.h"
|
||||
#include "..\..\MANYBODY\pair_eam_alloy.h"
|
||||
#include "..\..\MANYBODY\pair_eam_fs.h"
|
||||
#include "..\..\MANYBODY\pair_eim.h"
|
||||
#include "..\..\MANYBODY\pair_rebo.h"
|
||||
#include "..\..\MANYBODY\pair_sw.h"
|
||||
#include "..\..\MANYBODY\pair_tersoff.h"
|
||||
#include "..\..\MANYBODY\pair_tersoff_zbl.h"
|
||||
#include "..\..\KSPACE\pair_born_coul_long.h"
|
||||
#include "..\..\KSPACE\pair_buck_coul_long.h"
|
||||
#include "..\..\KSPACE\pair_coul_long.h"
|
||||
#include "..\..\KSPACE\pair_lj_charmm_coul_long.h"
|
||||
#include "..\..\KSPACE\pair_lj_cut_coul_long.h"
|
||||
#include "..\..\KSPACE\pair_lj_cut_coul_long_tip4p.h"
|
||||
#include "..\..\MOLECULE\pair_hbond_dreiding_lj.h"
|
||||
#include "..\..\MOLECULE\pair_hbond_dreiding_morse.h"
|
||||
#include "..\..\MOLECULE\pair_lj_charmm_coul_charmm.h"
|
||||
#include "..\..\MOLECULE\pair_lj_charmm_coul_charmm_implicit.h"
|
||||
@ -1,9 +0,0 @@
|
||||
// File is generaged by ListModules() macro
|
||||
#include "..\..\region_block.h"
|
||||
#include "..\..\region_cone.h"
|
||||
#include "..\..\region_cylinder.h"
|
||||
#include "..\..\region_intersect.h"
|
||||
#include "..\..\region_plane.h"
|
||||
#include "..\..\region_prism.h"
|
||||
#include "..\..\region_sphere.h"
|
||||
#include "..\..\region_union.h"
|
||||
@ -115,6 +115,8 @@ namespace LAMMPS_NS
|
||||
|
||||
virtual void setVerbose() = 0;
|
||||
|
||||
virtual void check_element_property_consistency() = 0;
|
||||
|
||||
//NP ***************************************
|
||||
//NP interface to SurfaceMesh
|
||||
//NP ***************************************
|
||||
|
||||
@ -61,12 +61,15 @@ class AssociativePointerArray
|
||||
|
||||
int size();
|
||||
|
||||
bool sameLength(int _len);
|
||||
|
||||
inline void copyElement(int from, int to);
|
||||
inline void addUninitializedElement();
|
||||
inline void addZeroElement();
|
||||
inline void deleteElement(int n);
|
||||
inline void deleteForwardElement(int n,bool scale,bool translate,bool rotate);
|
||||
inline void deleteRestartElement(int n,bool scale,bool translate,bool rotate);
|
||||
inline void deleteRestartGlobal(bool scale,bool translate,bool rotate);
|
||||
|
||||
inline void clearReverse(bool scale,bool translate,bool rotate);
|
||||
|
||||
|
||||
@ -88,6 +88,19 @@
|
||||
content_[index] = content_[numElem_];
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
check if all have the same length
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
template<typename T>
|
||||
bool AssociativePointerArray<T>::sameLength(int _len)
|
||||
{
|
||||
for(int i = 0; i < numElem_; i++)
|
||||
if(content_[i]->size() != _len)
|
||||
return false;
|
||||
return true;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
get pointer to property
|
||||
------------------------------------------------------------------------- */
|
||||
@ -240,6 +253,17 @@
|
||||
content_[i]->delRestart(n,scale,translate,rotate);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
delete restart properties
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
template<typename T>
|
||||
void AssociativePointerArray<T>::deleteRestartGlobal(bool scale,bool translate,bool rotate)
|
||||
{
|
||||
for(int i=0;i<numElem_;i++)
|
||||
content_[i]->delRestart(scale,translate,rotate);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
clear reverse properties, i.e. reset all of them to 0
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
@ -117,7 +117,7 @@ class BoundingBox
|
||||
|
||||
if(zLo < sublo[2])
|
||||
zLo = sublo[2];
|
||||
if(xHi > subhi[2])
|
||||
if(zHi > subhi[2])
|
||||
zHi = subhi[2];
|
||||
}
|
||||
|
||||
|
||||
@ -62,8 +62,8 @@ class CfdDatacoupling : protected Pointers {
|
||||
void grow_();
|
||||
|
||||
// used to find properties
|
||||
void* find_pull_property(const char *name, const char *type, int &len1, int &len2);
|
||||
void* find_push_property(const char *name, const char *type, int &len1, int &len2);
|
||||
virtual void* find_pull_property(const char *name, const char *type, int &len1, int &len2);
|
||||
virtual void* find_push_property(const char *name, const char *type, int &len1, int &len2);
|
||||
void* find_property(int, const char*, const char*, int&, int&);
|
||||
|
||||
// data members
|
||||
|
||||
@ -117,7 +117,7 @@ namespace ContactModels {
|
||||
// * the calculation of the displacement (hIJ) is not required (no cdata.r)
|
||||
const double ri = cdata.radi;
|
||||
const double rj = cdata.radj;
|
||||
const double reff = (ri*rj)/(ri+rj);
|
||||
const double reff = cdata.is_wall ? cdata.radi : (ri*rj/(ri+rj));
|
||||
const int itype = cdata.itype;
|
||||
const int jtype = cdata.jtype;
|
||||
|
||||
@ -166,8 +166,8 @@ namespace ContactModels {
|
||||
const int itype = atom->type[cdata.i];
|
||||
const int jtype = atom->type[cdata.j];
|
||||
|
||||
const double reff = (ri*rj)/(ri+rj);
|
||||
const double hIJ = (r-ri-rj);
|
||||
const double reff = cdata.is_wall ? ri : (ri*rj/(ri+rj));
|
||||
const double hIJ = cdata.is_wall ? (r-ri) : (r-ri-rj);
|
||||
|
||||
const double Fn_coh = calcCohesiveForce(cdata,hIJ, reff, itype, jtype);
|
||||
|
||||
|
||||
@ -41,7 +41,8 @@ using namespace LAMMPS_NS;
|
||||
communicationType_(COMM_TYPE_MANUAL),
|
||||
refFrame_(REF_FRAME_UNDEFINED),
|
||||
restartType_(RESTART_TYPE_UNDEFINED),
|
||||
scalePower_(-1)
|
||||
scalePower_(-1),
|
||||
useDefault_(false)
|
||||
{
|
||||
}
|
||||
|
||||
@ -50,10 +51,14 @@ using namespace LAMMPS_NS;
|
||||
communicationType_(COMM_TYPE_MANUAL),
|
||||
refFrame_(REF_FRAME_UNDEFINED),
|
||||
restartType_(RESTART_TYPE_UNDEFINED),
|
||||
scalePower_(-1)
|
||||
scalePower_(-1),
|
||||
useDefault_(false)
|
||||
{
|
||||
id_ = new char[strlen(_id)+1];
|
||||
strcpy(id_,_id);
|
||||
if(id_)
|
||||
{
|
||||
id_ = new char[strlen(_id)+1];
|
||||
strcpy(id_,_id);
|
||||
}
|
||||
}
|
||||
|
||||
ContainerBase::ContainerBase(const char *_id, const char* _comm, const char* _ref, const char *_restart,int _scalePower)
|
||||
@ -61,7 +66,8 @@ using namespace LAMMPS_NS;
|
||||
communicationType_(COMM_TYPE_MANUAL),
|
||||
refFrame_(REF_FRAME_UNDEFINED),
|
||||
restartType_(RESTART_TYPE_UNDEFINED),
|
||||
scalePower_(-1)
|
||||
scalePower_(-1),
|
||||
useDefault_(false)
|
||||
{
|
||||
setProperties(_id, _comm, _ref,_restart,_scalePower);
|
||||
}
|
||||
@ -71,7 +77,8 @@ using namespace LAMMPS_NS;
|
||||
communicationType_(orig.communicationType_),
|
||||
refFrame_(orig.refFrame_),
|
||||
restartType_(orig.restartType_),
|
||||
scalePower_(orig.scalePower_)
|
||||
scalePower_(orig.scalePower_),
|
||||
useDefault_(orig.useDefault_)
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
@ -71,6 +71,7 @@ namespace LAMMPS_NS
|
||||
virtual void del(int n) = 0;
|
||||
virtual void delForward(int n,bool scale,bool translate,bool rotate) = 0;
|
||||
virtual void delRestart(int n,bool scale,bool translate,bool rotate) = 0;
|
||||
virtual void delRestart(bool scale,bool translate,bool rotate) = 0;
|
||||
virtual void clearReverse(bool scale,bool translate,bool rotate) = 0;
|
||||
|
||||
virtual bool setFromContainer(ContainerBase *cont) = 0;
|
||||
@ -80,6 +81,11 @@ namespace LAMMPS_NS
|
||||
virtual void moveElement(int i,double *dx) = 0;
|
||||
virtual void rotate(double *dQ) = 0;
|
||||
|
||||
virtual void setToDefault(int n) = 0;
|
||||
|
||||
inline bool useDefault()
|
||||
{ return useDefault_ ; }
|
||||
|
||||
// buffer functions for parallelization
|
||||
|
||||
virtual int bufSize(int operation = OPERATION_UNDEFINED,
|
||||
@ -132,6 +138,8 @@ namespace LAMMPS_NS
|
||||
int restartType_;
|
||||
int scalePower_;
|
||||
|
||||
bool useDefault_;
|
||||
|
||||
private:
|
||||
|
||||
ContainerBase();
|
||||
|
||||
@ -60,6 +60,20 @@ using namespace LAMMPS_NS;
|
||||
return capacityElement_;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
check if all containers have same length
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void CustomValueTracker::check_element_property_consistency(int _len)
|
||||
{
|
||||
if (!elementProperties_.sameLength(_len))
|
||||
{
|
||||
error->one(FLERR,"all element properties must have the same length.\n"
|
||||
"For meshes, all elem properties with restart must be added in post_create_pre_restart().\n"
|
||||
"For meshes, all elem properties without restart must be added after the constructor()\n");
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
remove property
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
@ -50,6 +50,7 @@ namespace LAMMPS_NS
|
||||
T* getElementProperty(const char *_id);
|
||||
|
||||
inline ContainerBase* getElementPropertyBase(const char *_id);
|
||||
inline ContainerBase* getElementPropertyBase(int i);
|
||||
|
||||
inline int getElementPropertyIndex(const char *_id);
|
||||
|
||||
@ -58,6 +59,8 @@ namespace LAMMPS_NS
|
||||
|
||||
void removeElementProperty(const char *_id);
|
||||
|
||||
void check_element_property_consistency(int _len);
|
||||
|
||||
// global (e.g. mesh) properties
|
||||
|
||||
template<typename T>
|
||||
@ -80,6 +83,7 @@ namespace LAMMPS_NS
|
||||
inline void deleteElement(int i);
|
||||
inline void deleteForwardElement(int i,bool scale,bool translate,bool rotate);
|
||||
inline void deleteRestartElement(int i,bool scale,bool translate,bool rotate);
|
||||
inline void deleteRestartGlobal(bool scale,bool translate,bool rotate);
|
||||
void clearReverse(bool scale,bool translate,bool rotate);
|
||||
|
||||
void storeOrig();
|
||||
|
||||
@ -58,9 +58,12 @@
|
||||
}
|
||||
|
||||
// allocate memory and initialize
|
||||
//NP have to do this in case of mesh, since elements are generated before properties
|
||||
//NP have to do this in case of mesh, since elements are generated before properties at times
|
||||
//NP (restart vs non-restart)
|
||||
if(ownerMesh_)
|
||||
{
|
||||
elementProperties_.getPointerById<T>(_id)->addUninitialized(ownerMesh_->sizeLocal()+ownerMesh_->sizeGhost());
|
||||
}
|
||||
if(_init_len > 0)
|
||||
elementProperties_.getPointerById<T>(_id)->addUninitialized(_init_len);
|
||||
|
||||
@ -128,6 +131,11 @@
|
||||
return elementProperties_.getBasePointerById(_id);
|
||||
}
|
||||
|
||||
inline ContainerBase* CustomValueTracker::getElementPropertyBase(int i)
|
||||
{
|
||||
return elementProperties_.getBasePointerByIndex(i);
|
||||
}
|
||||
|
||||
inline int CustomValueTracker::getElementPropertyIndex(const char *_id)
|
||||
{
|
||||
return elementProperties_.idToIndex(_id);
|
||||
@ -237,6 +245,16 @@
|
||||
elementProperties_.deleteRestartElement(i,scale,translate,rotate);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
delete global restart properties
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void CustomValueTracker::deleteRestartGlobal(bool scale,bool translate,bool rotate)
|
||||
{
|
||||
globalProperties_.deleteRestartGlobal(scale,translate,rotate);
|
||||
globalProperties_orig_.deleteRestartGlobal(scale,translate,rotate);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
move element i
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
@ -169,6 +169,7 @@ class Domain : protected Pointers {
|
||||
int is_in_subdomain(double* pos); //NP modified C.K.
|
||||
int is_in_extended_subdomain(double* pos); //NP modified C.K.
|
||||
double dist_subbox_borders(double* pos); //NP modified C.K.
|
||||
void min_subbox_extent(double &min_extent,int &dim); //NP modified C.K.
|
||||
int is_periodic_ghost(int i); //NP modified C.K.
|
||||
bool is_owned_or_first_ghost(int i); //NP modified C.K.
|
||||
|
||||
|
||||
@ -134,6 +134,21 @@ inline double Domain::dist_subbox_borders(double* pos) //NP modified C.K.
|
||||
return dhi;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
return smallest extent ob subbox
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
inline void Domain::min_subbox_extent(double &min_extent,int &dim) //NP modified C.K.
|
||||
{
|
||||
if(is_wedge)
|
||||
error->one(FLERR,"missing implementation");
|
||||
|
||||
double delta[3];
|
||||
vectorSubtract3D(subhi,sublo,delta);
|
||||
/*NL*/ //printVec3D(screen,"delta",delta);
|
||||
min_extent = vectorMin3D(delta,dim);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
domain check - not used very often, so not inlined
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
@ -24,7 +24,7 @@
|
||||
Anton Gladky(TU Bergakademie Freiberg), gladky.anton@gmail.com
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef LAMMPS_VTK
|
||||
#if defined(LAMMPS_VTK) // NP do not use #ifdef here (VS C++ bug)
|
||||
#ifdef DUMP_CLASS
|
||||
|
||||
DumpStyle(atom/vtk,DumpATOMVTK)
|
||||
|
||||
@ -22,9 +22,10 @@
|
||||
/* ----------------------------------------------------------------------
|
||||
Contributing author:
|
||||
Daniel Queteschiner, daniel.queteschiner@dcs-computing.com
|
||||
Richard Berger, richard.berger@jku.at
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef LAMMPS_VTK
|
||||
#if defined(LAMMPS_VTK) //NP do not use #ifdef here (VS C++ bug)
|
||||
#ifdef DUMP_CLASS
|
||||
|
||||
DumpStyle(custom/vtk,DumpCustomVTK)
|
||||
|
||||
@ -90,24 +90,24 @@ FixBondCreateGran::FixBondCreateGran(LAMMPS *lmp, int narg, char **arg) :
|
||||
while (iarg < narg) {
|
||||
if (strcmp(arg[iarg],"iparam") == 0) {
|
||||
if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command");
|
||||
imaxbond = atoi(arg[iarg+1]);
|
||||
inewtype = atoi(arg[iarg+2]);
|
||||
imaxbond = force->inumeric(FLERR,arg[iarg+1]);
|
||||
inewtype = force->inumeric(FLERR,arg[iarg+2]);
|
||||
if (imaxbond < 0) error->all(FLERR,"Illegal fix bond/create command");
|
||||
if (inewtype < 1 || inewtype > atom->ntypes)
|
||||
error->all(FLERR,"Invalid atom type in fix bond/create command");
|
||||
iarg += 3;
|
||||
} else if (strcmp(arg[iarg],"jparam") == 0) {
|
||||
if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command");
|
||||
jmaxbond = atoi(arg[iarg+1]);
|
||||
jnewtype = atoi(arg[iarg+2]);
|
||||
jmaxbond = force->inumeric(FLERR,arg[iarg+1]);
|
||||
jnewtype = force->inumeric(FLERR,arg[iarg+2]);
|
||||
if (jmaxbond < 0) error->all(FLERR,"Illegal fix bond/create command");
|
||||
if (jnewtype < 1 || jnewtype > atom->ntypes)
|
||||
error->all(FLERR,"Invalid atom type in fix bond/create command");
|
||||
iarg += 3;
|
||||
} else if (strcmp(arg[iarg],"prob") == 0) {
|
||||
if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command");
|
||||
fraction = atof(arg[iarg+1]);
|
||||
seed = atoi(arg[iarg+2]);
|
||||
fraction = force->numeric(FLERR,arg[iarg+1]);
|
||||
seed = force->inumeric(FLERR,arg[iarg+2]);
|
||||
if (fraction < 0.0 || fraction > 1.0)
|
||||
error->all(FLERR,"Illegal fix bond/create command");
|
||||
if (seed <= 0) error->all(FLERR,"Illegal fix bond/create command");
|
||||
|
||||
@ -222,6 +222,9 @@ void FixCheckTimestepGran::calc_rayleigh_hertz_estims()
|
||||
mesh = (mesh_list[imesh])->triMesh();
|
||||
if(mesh->isMoving())
|
||||
{
|
||||
// check if perElementProperty 'v' exists
|
||||
if (mesh->prop().getElementPropertyIndex("v") == -1)
|
||||
error->one(FLERR,"Internal error - mesh has no perElementProperty 'v' \n");
|
||||
// loop local elements only
|
||||
for(int itri=0;itri<mesh->sizeLocal();itri++)
|
||||
for(int inode=0;inode<3;inode++)
|
||||
|
||||
@ -312,6 +312,8 @@ void FixContactHistoryMesh::pre_force(int dummy)
|
||||
//NP get new storage for partner at next
|
||||
//NP get new storage for contact history at next
|
||||
partner_[i] = ipage_next->get(nneighs_next);
|
||||
if (!partner_[i])
|
||||
error->one(FLERR,"mesh neighbor list overflow, boost neigh_modify one and/or page");
|
||||
vectorInitializeN(partner_[i],nneighs_next,-1);
|
||||
/*NL*/ //fprintf(screen,"nneighs_next %d\n",nneighs_next);
|
||||
contacthistory_[i] = dpage_next->get(nneighs_next*dnum_);
|
||||
|
||||
@ -2,6 +2,7 @@
|
||||
#define LMP_FIX_DUMMY_H
|
||||
|
||||
#include "fix_rigid.h"
|
||||
#include "custom_value_tracker.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
@ -23,6 +24,12 @@ class MultisphereParallel {
|
||||
return 0.;
|
||||
}
|
||||
|
||||
inline class CustomValueTracker& prop()
|
||||
{
|
||||
LAMMPS *dptr = 0;
|
||||
return *(new CustomValueTracker(dptr));
|
||||
}
|
||||
|
||||
inline double mass(int i)
|
||||
{
|
||||
return 0.;
|
||||
@ -48,6 +55,8 @@ class FixMultisphere : public Fix {
|
||||
|
||||
void* extract(const char*& a, int& b, int& c) {return NULL;}
|
||||
|
||||
void release(int,double*,double*) {}
|
||||
|
||||
int calc_n_steps(int iatom,double *p_ref,double *normalvec,double *v_normal)
|
||||
{ return 0; }
|
||||
|
||||
|
||||
@ -605,7 +605,20 @@ void FixInsert::pre_exchange()
|
||||
else if(ninsert_this < 0)
|
||||
{
|
||||
/*NL*/ //fprintf(screen,"ninsert_this %d\n",ninsert_this);
|
||||
error->one(FLERR,"Particle insertion: Internal error");
|
||||
error->fix_error(FLERR,this,"Particle insertion: Internal error");
|
||||
}
|
||||
|
||||
double min_subbox_extent;
|
||||
int min_dim;
|
||||
domain->min_subbox_extent(min_subbox_extent,min_dim);
|
||||
|
||||
if(min_subbox_extent < 2.2 *max_r_bound())
|
||||
{
|
||||
char msg[200];
|
||||
sprintf(msg,"Particle insertion on proc %d: sub-domain too small to insert particles: \nMax. bounding "
|
||||
"sphere diameter is %f sub-domain extent in %s direction is only %f ",
|
||||
comm->me,2.*max_r_bound(),0==min_dim?"x":(1==min_dim?"y":"z"),min_subbox_extent);
|
||||
error->warning(FLERR,msg);
|
||||
}
|
||||
|
||||
/*NL*/ if(LMP_DEBUGMODE_FIXINSERT) {MPI_Barrier(world); fprintf(LMP_DEBUG_OUT_FIXINSERT,"FixInsert::pre_exchange 4a\n");}
|
||||
|
||||
@ -285,7 +285,7 @@ void FixInsertStream::calc_insertion_properties()
|
||||
{
|
||||
// no duration allowed here (checked before)
|
||||
|
||||
if(extrude_length < 3.*max_r_bound())
|
||||
if(extrude_length < 3.*max_r_bound() && (all_in_flag || check_ol_flag))
|
||||
error->fix_error(FLERR,this,"'extrude_length' is too small");
|
||||
// add TINY for resolving round-off
|
||||
insert_every = static_cast<int>((extrude_length+FIX_INSERT_STREAM_TINY)/(dt*vectorMag3D(v_normal)));
|
||||
|
||||
@ -32,6 +32,7 @@
|
||||
#include "error.h"
|
||||
#include "fix_mesh_surface.h"
|
||||
#include "fix_neighlist_mesh.h"
|
||||
#include "fix_multisphere.h"
|
||||
#include "fix_property_atom.h"
|
||||
#include "mpi_liggghts.h"
|
||||
#include "math_extra_liggghts.h"
|
||||
@ -55,7 +56,8 @@ FixMassflowMesh::FixMassflowMesh(LAMMPS *lmp, int narg, char **arg) :
|
||||
once_(false),
|
||||
mass_(0.),
|
||||
nparticles_(0),
|
||||
ignore_ms_(false),
|
||||
fix_property_(0),
|
||||
property_sum_(0.),
|
||||
screenflag_(false),
|
||||
fp_(0),
|
||||
mass_last_(0.),
|
||||
@ -65,7 +67,10 @@ FixMassflowMesh::FixMassflowMesh(LAMMPS *lmp, int narg, char **arg) :
|
||||
reset_t_count_(true),
|
||||
delete_atoms_(false),
|
||||
mass_deleted_(0.),
|
||||
nparticles_deleted_(0)
|
||||
nparticles_deleted_(0),
|
||||
fix_ms_(0),
|
||||
ms_(0),
|
||||
ms_counter_(0)
|
||||
{
|
||||
vectorZeroize3D(nvec_);
|
||||
vectorZeroize3D(pref_);
|
||||
@ -99,6 +104,12 @@ FixMassflowMesh::FixMassflowMesh(LAMMPS *lmp, int narg, char **arg) :
|
||||
if(!fix_mesh_)
|
||||
error->fix_error(FLERR,this,"fix mesh ID does not exist");
|
||||
hasargs = true;
|
||||
} else if(strcmp(arg[iarg],"sum_property") == 0) {
|
||||
if(narg < iarg+2)
|
||||
error->fix_error(FLERR,this,"not enough arguments for 'sum_property'");
|
||||
iarg++;
|
||||
fix_property_ = static_cast<FixPropertyAtom*>(modify->find_fix_property(arg[iarg++],"property/atom","scalar",0,0,style));
|
||||
hasargs = true;
|
||||
} else if(strcmp(arg[iarg],"count") == 0) {
|
||||
if(narg < iarg+2)
|
||||
error->fix_error(FLERR,this,"not enough arguments for 'insert_stream'");
|
||||
@ -164,14 +175,6 @@ FixMassflowMesh::FixMassflowMesh(LAMMPS *lmp, int narg, char **arg) :
|
||||
else error->all(FLERR,"Illegal delete command");
|
||||
iarg += 2;
|
||||
hasargs = true;
|
||||
} else if (strcmp(arg[iarg],"ignore_ms") == 0) {
|
||||
if(narg < iarg+2)
|
||||
error->fix_error(FLERR,this,"Illegal keyword entry");
|
||||
if (strcmp(arg[iarg+1],"yes") == 0) ignore_ms_ = true;
|
||||
else if (strcmp(arg[iarg+1],"no") == 0) ignore_ms_ = false;
|
||||
else error->fix_error(FLERR,this,"unknown keyword");
|
||||
iarg += 2;
|
||||
hasargs = true;
|
||||
} else
|
||||
error->fix_error(FLERR,this,"unknown keyword");
|
||||
}
|
||||
@ -210,6 +213,8 @@ FixMassflowMesh::FixMassflowMesh(LAMMPS *lmp, int narg, char **arg) :
|
||||
|
||||
vector_flag = 1;
|
||||
size_vector = 6;
|
||||
if(fix_property_)
|
||||
size_vector = 7;
|
||||
global_freq = 1; //NP available always
|
||||
}
|
||||
|
||||
@ -245,6 +250,21 @@ void FixMassflowMesh::post_create()
|
||||
// add neighbor list
|
||||
|
||||
fix_neighlist_ = fix_mesh_->createOtherNeighList(igroup,id);
|
||||
|
||||
// need to find multisphere here to be able to add property
|
||||
|
||||
fix_ms_ = static_cast<FixMultisphere*>(modify->find_fix_style_strict("multisphere",0));
|
||||
if(fix_ms_)
|
||||
{
|
||||
ms_ = &fix_ms_->data();
|
||||
ms_counter_ = ms_->prop().addElementProperty< ScalarContainer<int> >("counter_ms","comm_exchange_borders","frame_invariant", "restart_yes");
|
||||
ms_counter_->setDefaultValue(-1);
|
||||
|
||||
if(delete_atoms_)
|
||||
error->fix_error(FLERR,this,"can not use 'delete_atoms' with fix multisphere");
|
||||
if(!once_)
|
||||
error->fix_error(FLERR,this,"must use 'count once' with fix multisphere");
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
@ -263,11 +283,11 @@ void FixMassflowMesh::init()
|
||||
if (atom->rmass_flag == 0)
|
||||
error->fix_error(FLERR,this,"requires atoms have mass");
|
||||
|
||||
if(modify->n_fixes_style("multisphere") && !ignore_ms_)
|
||||
error->fix_error(FLERR,this,"does not support multi-sphere");
|
||||
|
||||
if(delete_atoms_ && 1 != atom->map_style)
|
||||
error->fix_error(FLERR,this,"requires an atom map of type 'array', via an 'atom_modify map array' command");
|
||||
|
||||
if(!fix_ms_ && static_cast<FixMultisphere*>(modify->find_fix_style_strict("multisphere",0)))
|
||||
error->fix_error(FLERR,this,"fix multisphere must come before fix massflow/mesh in input script");
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
@ -311,13 +331,14 @@ void FixMassflowMesh::post_integrate()
|
||||
double dot,delta[3];
|
||||
double mass_this = 0.;
|
||||
int nparticles_this = 0.;
|
||||
double property_this = 0.;
|
||||
double deltan;
|
||||
int *tag = atom->tag;
|
||||
|
||||
class FixPropertyAtom* fix_color=static_cast<FixPropertyAtom*>(modify->find_fix_property("color","property/atom","scalar",0,0,style,false));
|
||||
bool fixColFound = false;
|
||||
bool fixColFound = false;
|
||||
if (fix_color) fixColFound=true;
|
||||
|
||||
|
||||
TriMesh *mesh = fix_mesh_->triMesh();
|
||||
int nTriAll = mesh->sizeLocal() + mesh->sizeGhost();
|
||||
|
||||
@ -331,6 +352,9 @@ void FixMassflowMesh::post_integrate()
|
||||
reset_t_count_ = true;
|
||||
}
|
||||
|
||||
/*NL*///if(fix_property_)
|
||||
/*NL*/// fprintf(screen,"FOUNDE PROP, id %s style %s\n",fix_property_->id,fix_property_->style);
|
||||
|
||||
// loop owned and ghost triangles
|
||||
// count only if owned particle
|
||||
|
||||
@ -350,9 +374,10 @@ void FixMassflowMesh::post_integrate()
|
||||
// skip ghost particles
|
||||
if(iPart >= nlocal) continue;
|
||||
|
||||
// in case of once_ == true, ignore
|
||||
// everything which has been already counted
|
||||
if(compDouble(counter[iPart],2.)) continue;
|
||||
const int ibody = fix_ms_ ? ( (fix_ms_->belongs_to(iPart) > -1) ? (ms_->map(fix_ms_->belongs_to(iPart))) : -1 ) : -1;
|
||||
|
||||
// in case of once_ == true, ignore everything which has been already counted
|
||||
if((ibody > -1) ? ((*ms_counter_)(ibody) == 2) : (compDouble(counter[iPart],2.)) ) continue;
|
||||
|
||||
if(havePointAtOutlet_)
|
||||
{
|
||||
@ -376,9 +401,12 @@ void FixMassflowMesh::post_integrate()
|
||||
}
|
||||
|
||||
// first-time, just set 0 or 1 depending on what side of the mesh
|
||||
if(compDouble(counter[iPart],-1.))
|
||||
if((ibody > -1) ? ((*ms_counter_)(ibody) == -1) : (compDouble(counter[iPart],-1.)) )
|
||||
{
|
||||
counter[iPart] = (dot <= 0.) ? 0. : 1.;
|
||||
if(ibody > -1)
|
||||
(*ms_counter_)(ibody) = (dot <= 0.) ? 0. : 1.;
|
||||
else
|
||||
counter[iPart] = (dot <= 0.) ? 0. : 1.;
|
||||
/*NL*/ //if(523 == atom->tag[iPart]) fprintf(screen," 1 counter set to %f\n",counter[iPart]);
|
||||
continue;
|
||||
}
|
||||
@ -386,10 +414,18 @@ void FixMassflowMesh::post_integrate()
|
||||
// particle is now on nvec_ side
|
||||
if(dot > 0.)
|
||||
{
|
||||
if(compDouble(counter[iPart],0.)) //particle was not on nvec_ side before
|
||||
//particle was not on nvec_ side before
|
||||
if((ibody > -1) ? ((*ms_counter_)(ibody) == 0) : (compDouble(counter[iPart],0.)) ) // compDouble(counter[iPart],0.))
|
||||
{
|
||||
//NP each particle holds whole MS mass
|
||||
mass_this += rmass[iPart];
|
||||
nparticles_this ++;
|
||||
if(fix_property_)
|
||||
{
|
||||
/*NL*/ //fprintf(screen,"adding %e\n",fix_property_->vector_atom[iPart]);
|
||||
property_this += fix_property_->vector_atom[iPart];
|
||||
}
|
||||
|
||||
if(delete_atoms_)
|
||||
{
|
||||
atom_tags_delete_.push_back(atom->tag[iPart]);
|
||||
@ -400,19 +436,19 @@ void FixMassflowMesh::post_integrate()
|
||||
tag[iPart],2.*radius[iPart]/force->cg(),
|
||||
x[iPart][0],x[iPart][1],x[iPart][2],
|
||||
v[iPart][0],v[iPart][1],v[iPart][2]);
|
||||
if (fp_)
|
||||
if(fp_)
|
||||
{
|
||||
if (fixColFound)
|
||||
{
|
||||
fprintf(fp_," %d %4.4g %4.4g %4.4g %4.4g %4.4g %4.4g %4.4g %4.0g \n ",
|
||||
fprintf(fp_," %d %4.4g %4.4g %4.4g %4.4g %4.4g %4.4g %4.4g %4.0g \n ",
|
||||
tag[iPart],2.*radius[iPart]/force->cg(),
|
||||
x[iPart][0],x[iPart][1],x[iPart][2],
|
||||
v[iPart][0],v[iPart][1],v[iPart][2],
|
||||
fix_color->vector_atom[iPart]);
|
||||
}
|
||||
else
|
||||
{
|
||||
fprintf(fp_," %d %4.4g %4.4g %4.4g %4.4g %4.4g %4.4g %4.4g \n ",
|
||||
{
|
||||
fprintf(fp_," %d %4.4g %4.4g %4.4g %4.4g %4.4g %4.4g %4.4g \n ",
|
||||
tag[iPart],2.*radius[iPart]/force->cg(),
|
||||
x[iPart][0],x[iPart][1],x[iPart][2],
|
||||
v[iPart][0],v[iPart][1],v[iPart][2]);
|
||||
@ -421,23 +457,32 @@ void FixMassflowMesh::post_integrate()
|
||||
}
|
||||
}
|
||||
|
||||
counter[iPart] = once_ ? 2. : 1.;
|
||||
if(ibody > -1)
|
||||
(*ms_counter_)(ibody) = once_ ? 2. : 1.;
|
||||
else
|
||||
counter[iPart] = once_ ? 2. : 1.;
|
||||
/*NL*/ //if(523 == atom->tag[iPart]) fprintf(screen," 2 counter set to %f\n",counter[iPart]);
|
||||
}
|
||||
else // dot <= 0
|
||||
{
|
||||
counter[iPart] = 0.;
|
||||
if(ibody > -1)
|
||||
(*ms_counter_)(ibody) = 0;
|
||||
else
|
||||
counter[iPart] = 0.;
|
||||
/*NL*/ //if(523 == atom->tag[iPart]) fprintf(screen," 3 counter set to %f\n",counter[iPart]);
|
||||
}
|
||||
|
||||
}
|
||||
}
|
||||
|
||||
MPI_Sum_Scalar(mass_this,world);
|
||||
MPI_Sum_Scalar(nparticles_this,world);
|
||||
if(fix_property_) MPI_Sum_Scalar(property_this,world);
|
||||
|
||||
/*NL*/ //fprintf(screen,"property_this %e\n",property_this);
|
||||
|
||||
mass_ += mass_this;
|
||||
nparticles_ += nparticles_this;
|
||||
property_sum_ += property_this;
|
||||
|
||||
}
|
||||
|
||||
@ -561,6 +606,8 @@ double FixMassflowMesh::compute_vector(int index)
|
||||
return mass_deleted_;
|
||||
if(index == 5)
|
||||
return static_cast<double>(nparticles_deleted_);
|
||||
if(index == 6 && fix_property_)
|
||||
return property_sum_;
|
||||
|
||||
return 0.;
|
||||
}
|
||||
|
||||
@ -75,10 +75,13 @@ class FixMassflowMesh : public Fix {
|
||||
// counted only once
|
||||
bool once_;
|
||||
|
||||
// mass and particles which was counted
|
||||
double mass_;
|
||||
int nparticles_;
|
||||
|
||||
bool ignore_ms_;
|
||||
// additional property to sum
|
||||
class FixPropertyAtom *fix_property_;
|
||||
double property_sum_;
|
||||
|
||||
// data write
|
||||
bool screenflag_;
|
||||
@ -96,6 +99,10 @@ class FixMassflowMesh : public Fix {
|
||||
double mass_deleted_;
|
||||
double nparticles_deleted_;
|
||||
|
||||
class FixMultisphere* fix_ms_;
|
||||
class MultisphereParallel *ms_;
|
||||
class ScalarContainer<int> *ms_counter_;
|
||||
|
||||
}; //end class
|
||||
|
||||
}
|
||||
|
||||
@ -183,7 +183,10 @@ FixMesh::~FixMesh()
|
||||
|
||||
void FixMesh::post_create()
|
||||
{
|
||||
|
||||
// check if all element property container have same length
|
||||
// could potentially be whacked by adding element properties
|
||||
// at the wrong place in code
|
||||
mesh_->check_element_property_consistency();
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
@ -120,26 +120,85 @@ FixMeshSurfaceStress::~FixMeshSurfaceStress()
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress::post_create_pre_restart()
|
||||
{
|
||||
//NP called after constructor and before restart
|
||||
//NP i.e. no restart: mesh elements present at this point
|
||||
//NP restart: no mesh elements present because created in restart()
|
||||
//Np -->register properties and set values for non-restart properties here
|
||||
|
||||
if(stress_flag_)
|
||||
initStress();
|
||||
regStress();
|
||||
|
||||
if(wear_flag_)
|
||||
initWear();
|
||||
regWear();
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
//NP in case of no restart, mem for properties is allocated directly
|
||||
//NP by addElementProperty because mesh elements are already present
|
||||
|
||||
//NP restart allocates mem for all element properties (unititialized)
|
||||
//NP (callback via addElement), but are unitilized, so have to init
|
||||
//NP them in post_create
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress::post_create()
|
||||
{
|
||||
//NP called after constructor and restart
|
||||
//NP i.e. no restart: mesh elements present at this point
|
||||
//NP restart: no mesh elements present because created in restart()
|
||||
//Np --> set values for no-restart properties here
|
||||
|
||||
if(stress_flag_)
|
||||
zeroizeStress();
|
||||
|
||||
if(wear_flag_)
|
||||
zeroizeWear();
|
||||
|
||||
FixMeshSurface::post_create();
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress::regStress()
|
||||
{
|
||||
mesh()->prop().addElementProperty<VectorContainer<double,3> >("f","comm_reverse","frame_invariant","restart_no");
|
||||
mesh()->prop().addElementProperty<ScalarContainer<double> >("sigma_n","comm_none","frame_invariant","restart_no");
|
||||
mesh()->prop().addElementProperty<ScalarContainer<double> >("sigma_t","comm_none","frame_invariant","restart_no");
|
||||
}
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress::zeroizeStress()
|
||||
{
|
||||
mesh()->prop().getElementProperty<VectorContainer<double,3> >("f")->setAll(0.);
|
||||
mesh()->prop().getElementProperty<ScalarContainer<double> >("sigma_n")->setAll(0.);
|
||||
mesh()->prop().getElementProperty<ScalarContainer<double> >("sigma_t")->setAll(0.);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress::regWear()
|
||||
{
|
||||
mesh()->prop().addElementProperty<ScalarContainer<double> >("wear","comm_exchange_borders","frame_invariant","restart_yes");
|
||||
mesh()->prop().getElementProperty<ScalarContainer<double> >("wear")->setAll(0.);
|
||||
mesh()->prop().addElementProperty<ScalarContainer<double> >("wear_step","comm_reverse","frame_invariant","restart_no");
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress::zeroizeWear()
|
||||
{
|
||||
mesh()->prop().getElementProperty<ScalarContainer<double> >("wear_step")->setAll(0.);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress::init()
|
||||
{
|
||||
if(stress_flag_)
|
||||
@ -178,28 +237,6 @@ void FixMeshSurfaceStress::setup_pre_force(int vflag)
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress::initStress()
|
||||
{
|
||||
mesh()->prop().addElementProperty<VectorContainer<double,3> >("f","comm_reverse","frame_invariant","restart_no");
|
||||
mesh()->prop().getElementProperty<VectorContainer<double,3> >("f")->setAll(0.);
|
||||
mesh()->prop().addElementProperty<ScalarContainer<double> >("sigma_n","comm_none","frame_invariant","restart_no");
|
||||
mesh()->prop().getElementProperty<ScalarContainer<double> >("sigma_n")->setAll(0.);
|
||||
mesh()->prop().addElementProperty<ScalarContainer<double> >("sigma_t","comm_none","frame_invariant","restart_no");
|
||||
mesh()->prop().getElementProperty<ScalarContainer<double> >("sigma_t")->setAll(0.);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress::initWear()
|
||||
{
|
||||
mesh()->prop().addElementProperty<ScalarContainer<double> >("wear","comm_exchange_borders","frame_invariant","restart_yes");
|
||||
mesh()->prop().getElementProperty<ScalarContainer<double> >("wear")->setAll(0.);
|
||||
mesh()->prop().addElementProperty<ScalarContainer<double> >("wear_step","comm_reverse","frame_invariant","restart_no");
|
||||
mesh()->prop().getElementProperty<ScalarContainer<double> >("wear_step")->setAll(0.);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress::pre_force(int vflag)
|
||||
{
|
||||
FixMeshSurface::pre_force(vflag);
|
||||
@ -241,6 +278,8 @@ void FixMeshSurfaceStress::add_particle_contribution(int ip,double *frc,
|
||||
|
||||
vectorNegate3D(frc);
|
||||
|
||||
vectorAdd3D(x,delta,contactPoint);
|
||||
|
||||
if(trackStress())
|
||||
{
|
||||
/*NL*/ //if(strcmp(id,"servo")==0) printVec3D(screen,"added force",frc);
|
||||
@ -250,7 +289,6 @@ void FixMeshSurfaceStress::add_particle_contribution(int ip,double *frc,
|
||||
vectorAdd3D(f(iTri),frc,f(iTri));
|
||||
|
||||
// add contribution to total body force and torque
|
||||
vectorAdd3D(x,delta,contactPoint);
|
||||
vectorAdd3D(f_total_,frc,f_total_);
|
||||
vectorSubtract3D(contactPoint,p_ref_(0),tmp);
|
||||
/*NL*/ //fprintf(screen,"p_ref_ %f %f %f\n",p_ref_(0)[0],p_ref_(0)[1],p_ref_(0)[2]);
|
||||
|
||||
@ -57,7 +57,7 @@ namespace LAMMPS_NS
|
||||
virtual void pre_force(int vflag);
|
||||
virtual void final_integrate();
|
||||
|
||||
double compute_vector(int n);
|
||||
virtual double compute_vector(int n);
|
||||
|
||||
virtual void add_particle_contribution(int ip, double *frc,
|
||||
double *delta, int iTri, double *v_wall);
|
||||
@ -120,8 +120,10 @@ namespace LAMMPS_NS
|
||||
private:
|
||||
|
||||
// inititalization fcts
|
||||
void initStress();
|
||||
void initWear();
|
||||
void regStress();
|
||||
void regWear();
|
||||
void zeroizeStress();
|
||||
void zeroizeWear();
|
||||
|
||||
void calc_total_force();
|
||||
void add_gravity();
|
||||
|
||||
@ -93,6 +93,8 @@ FixMeshSurfaceStress6DOF::FixMeshSurfaceStress6DOF(LAMMPS *lmp, int narg, char *
|
||||
|
||||
init_defaults();
|
||||
|
||||
size_vector = 9;
|
||||
|
||||
// parse further args
|
||||
//NP may NOT change quat since MultiNodeMesh::setRotation() assumes is called with
|
||||
//NP unit quat the first time
|
||||
@ -228,9 +230,6 @@ FixMeshSurfaceStress6DOF::FixMeshSurfaceStress6DOF(LAMMPS *lmp, int narg, char *
|
||||
// store original position and rotation state
|
||||
xcm_orig_.add(xcm_(0));
|
||||
quat_orig_.add(quat_(0));
|
||||
|
||||
//NP inform mesh of upcoming movement
|
||||
mesh()->registerMove(false,true,true);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
@ -241,13 +240,31 @@ FixMeshSurfaceStress6DOF::~FixMeshSurfaceStress6DOF()
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress6DOF::post_create_pre_restart()
|
||||
{
|
||||
FixMeshSurfaceStress::post_create_pre_restart();
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress6DOF::post_create()
|
||||
{
|
||||
/*NL*/ //fprintf(screen,"after re pref %f %f %f\n",p_ref(0),p_ref(1),p_ref(2));
|
||||
/*NL*/ //fprintf(screen,"after re torque_total %f %f %f\n",torque_total(0),torque_total(1),torque_total(2));
|
||||
/*NL*/ //printVec3D(screen,"after re xcm",xcm_(0));
|
||||
/*NL*/ //printVec4D(screen,"after re quat",quat_(0));
|
||||
/*NL*/ //fprintf(screen,"sizes xcm %d mass %d moi %d\n",xcm_.size(),mass_.size(),moi_.size());
|
||||
|
||||
FixMeshSurfaceStress::post_create();
|
||||
|
||||
init_rotation_props();
|
||||
|
||||
calc_displace();
|
||||
|
||||
|
||||
//NP inform mesh of upcoming movement
|
||||
//NP has to be done here so that all elements are read in case of restart
|
||||
mesh()->registerMove(false,true,true);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
@ -388,6 +405,14 @@ void FixMeshSurfaceStress6DOF::init()
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress6DOF::setup_pre_force(int vflag)
|
||||
{
|
||||
FixMeshSurfaceStress::setup_pre_force(vflag);
|
||||
set_p_ref(xcm_(0));
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStress6DOF::setup(int vflag)
|
||||
{
|
||||
vectorCopy3D(xcm_(0),xcm_orig_(0));
|
||||
@ -426,6 +451,10 @@ void FixMeshSurfaceStress6DOF::initial_integrate(int vflag)
|
||||
|
||||
// update angular momentum by 1/2 step
|
||||
|
||||
/*NL*/ //fprintf(screen,"pref %f %f %f\n",p_ref(0),p_ref(1),p_ref(2));
|
||||
/*NL*/ //fprintf(screen,"torque_total %f %f %f\n",torque_total(0),torque_total(1),torque_total(2));
|
||||
/*NL*/// printVec3D(screen,"xcm",xcm_(0));
|
||||
|
||||
if(tflag_(0)[0]) angmom_(0)[0] += dtf_ * torque_total(0);
|
||||
if(tflag_(0)[1]) angmom_(0)[1] += dtf_ * torque_total(1);
|
||||
if(tflag_(0)[2]) angmom_(0)[2] += dtf_ * torque_total(2);
|
||||
@ -606,3 +635,14 @@ void FixMeshSurfaceStress6DOF::set_vel()
|
||||
|
||||
memory->destroy<double>(vNodes);
|
||||
}
|
||||
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
return total force or torque component on body or xcm
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double FixMeshSurfaceStress6DOF::compute_vector(int n)
|
||||
{
|
||||
if(n < 6) return FixMeshSurfaceStress::compute_vector(n);
|
||||
else return xcm_(0)[n-6];
|
||||
}
|
||||
|
||||
@ -42,15 +42,19 @@ class FixMeshSurfaceStress6DOF : public FixMeshSurfaceStress {
|
||||
FixMeshSurfaceStress6DOF(class LAMMPS *, int, char **);
|
||||
virtual ~FixMeshSurfaceStress6DOF();
|
||||
|
||||
virtual void post_create_pre_restart();
|
||||
virtual void post_create();
|
||||
|
||||
void init();
|
||||
virtual void setup(int vflag);
|
||||
virtual void setup_pre_force(int vflag);
|
||||
|
||||
int setmask();
|
||||
void initial_integrate(int vflag);
|
||||
void final_integrate();
|
||||
|
||||
double compute_vector(int n);
|
||||
|
||||
private:
|
||||
|
||||
void init_defaults();
|
||||
|
||||
@ -27,6 +27,7 @@
|
||||
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
#include <vector>
|
||||
#include "fix_mesh_surface_stress_servo.h"
|
||||
#include "atom.h"
|
||||
#include "force.h"
|
||||
@ -38,7 +39,6 @@
|
||||
#include "vector_liggghts.h"
|
||||
#include "fix_property_global.h"
|
||||
#include "modified_andrew.h"
|
||||
#include <vector>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace FixConst;
|
||||
@ -58,51 +58,51 @@ enum{NONE,CONSTANT,EQUAL,FORCE,TORQUE};
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
FixMeshSurfaceStressServo::FixMeshSurfaceStressServo(LAMMPS *lmp, int narg, char **arg) :
|
||||
FixMeshSurfaceStress(lmp, narg, arg),
|
||||
xcm_( *mesh()->prop().addGlobalProperty< VectorContainer<double,3> > ("xcm","comm_none","frame_invariant","restart_yes",3)),
|
||||
vcm_( *mesh()->prop().addGlobalProperty< VectorContainer<double,3> > ("vcm","comm_none","frame_invariant","restart_yes",1)),
|
||||
omegacm_( *mesh()->prop().addGlobalProperty< VectorContainer<double,3> > ("torquecm","comm_none","frame_invariant","restart_yes",1)),
|
||||
xcm_orig_( *mesh()->prop().addGlobalProperty< VectorContainer<double,3> > ("xcm_orig","comm_none","frame_invariant","restart_yes",3)),
|
||||
FixMeshSurfaceStress(lmp, narg, arg),
|
||||
xcm_( *mesh()->prop().addGlobalProperty< VectorContainer<double,3> > ("xcm","comm_none","frame_invariant","restart_yes")),
|
||||
vcm_( *mesh()->prop().addGlobalProperty< VectorContainer<double,3> > ("vcm","comm_none","frame_invariant","restart_yes")),
|
||||
omegacm_( *mesh()->prop().addGlobalProperty< VectorContainer<double,3> > ("torquecm","comm_none","frame_invariant","restart_yes")),
|
||||
xcm_orig_( *mesh()->prop().addGlobalProperty< VectorContainer<double,3> > ("xcm_orig","comm_none","frame_invariant","restart_yes")),
|
||||
|
||||
nodes_( mesh()->nodePtr()),
|
||||
v_( *mesh()->prop().addElementProperty< MultiVectorContainer<double,3,3> > ("v","comm_exchange_borders","frame_invariant","restart_no",1)),
|
||||
nodes_( mesh()->nodePtr()),
|
||||
v_(0),
|
||||
|
||||
totalPhi_( 0.),
|
||||
ctrl_op_( 0),
|
||||
pv_vec_( 0),
|
||||
totalPhi_( 0.),
|
||||
ctrl_op_( 0),
|
||||
pv_vec_( 0),
|
||||
|
||||
vel_max_( 0.),
|
||||
vel_min_( 0.),
|
||||
ctrl_op_max_(0.),
|
||||
ctrl_op_min_(0.),
|
||||
ratio_(0.),
|
||||
vel_max_( 0.),
|
||||
vel_min_( 0.),
|
||||
ctrl_op_max_(0.),
|
||||
ctrl_op_min_(0.),
|
||||
ratio_(0.),
|
||||
|
||||
sp_mag_(0.),
|
||||
sp_mag_inv_(0.),
|
||||
pv_mag_(0.),
|
||||
old_pv_mag_(0.),
|
||||
sp_mag_(0.),
|
||||
sp_mag_inv_(0.),
|
||||
pv_mag_(0.),
|
||||
old_pv_mag_(0.),
|
||||
|
||||
err_( 0.),
|
||||
sum_err_( 0.),
|
||||
kp_( 0.01),
|
||||
ki_( 0.),
|
||||
kd_( 0.),
|
||||
err_( 0.),
|
||||
sum_err_( 0.),
|
||||
kp_( 0.01),
|
||||
ki_( 0.),
|
||||
kd_( 0.),
|
||||
|
||||
sp_var_( -1),
|
||||
sp_style_( NONE),
|
||||
sp_str_( NULL),
|
||||
sp_var_( -1),
|
||||
sp_style_( NONE),
|
||||
sp_str_( NULL),
|
||||
|
||||
int_flag_( true),
|
||||
mode_flag_(false),
|
||||
ctrl_style_(NONE),
|
||||
mod_andrew_(new ModifiedAndrew(lmp))
|
||||
int_flag_( true),
|
||||
mode_flag_(false),
|
||||
ctrl_style_(NONE),
|
||||
mod_andrew_(new ModifiedAndrew(lmp))
|
||||
{
|
||||
if(!trackStress())
|
||||
error->fix_error(FLERR,this,"stress = 'on' required");
|
||||
|
||||
if(verbose() && manipulated())
|
||||
error->warning(FLERR,"Mesh has been scaled, moved, or rotated.\n"
|
||||
"Please note that values for 'com', 'vel' refer to the scaled, moved, or rotated configuration");
|
||||
"Please note that values for 'com', 'vel' refer to the scaled, moved, or rotated configuration");
|
||||
|
||||
// override default from base
|
||||
size_vector = 9;
|
||||
@ -120,7 +120,7 @@ mod_andrew_(new ModifiedAndrew(lmp))
|
||||
hasargs = false;
|
||||
if(strcmp(arg[iarg_],"com") == 0) {
|
||||
if (narg < iarg_+4) error->fix_error(FLERR,this,"not enough arguments for 'com'");
|
||||
iarg_++;
|
||||
++iarg_;
|
||||
double _com[3];
|
||||
_com[0] = force->numeric(FLERR,arg[iarg_++]);
|
||||
_com[1] = force->numeric(FLERR,arg[iarg_++]);
|
||||
@ -137,16 +137,16 @@ mod_andrew_(new ModifiedAndrew(lmp))
|
||||
hasargs = true;
|
||||
} else if(strcmp(arg[iarg_],"vel_max") == 0) {
|
||||
if (narg < iarg_+2) error->fix_error(FLERR,this,"not enough arguments for 'vel'");
|
||||
iarg_++;
|
||||
++iarg_;
|
||||
vel_max_ = force->numeric(FLERR,arg[iarg_++]);
|
||||
if(vel_max_ <= 0.)
|
||||
error->fix_error(FLERR,this,"vel_max > 0 required");
|
||||
hasargs = true;
|
||||
} else if(strcmp(arg[iarg_],"target_val") == 0) {
|
||||
if (narg < iarg_+2) error->fix_error(FLERR,this,"not enough arguments for 'target_val'");
|
||||
iarg_++;
|
||||
++iarg_;
|
||||
if (strstr(arg[iarg_],"v_") == arg[iarg_]) {
|
||||
int n = strlen(&arg[iarg_][2]) + 1;
|
||||
const int n = strlen(&arg[iarg_][2]) + 1;
|
||||
sp_str_ = new char[n];
|
||||
strcpy(sp_str_,&arg[iarg_][2]);
|
||||
sp_style_ = EQUAL;
|
||||
@ -156,13 +156,15 @@ mod_andrew_(new ModifiedAndrew(lmp))
|
||||
sp_mag_inv_ = 1./fabs(sp_mag_);
|
||||
sp_style_ = CONSTANT;
|
||||
}
|
||||
iarg_++;
|
||||
++iarg_;
|
||||
hasargs = true;
|
||||
} else if(strcmp(arg[iarg_],"axis") == 0) {
|
||||
if (narg < iarg_+4) error->fix_error(FLERR,this,"not enough arguments for 'axis'");
|
||||
axis_[0] = force->numeric(FLERR,arg[iarg_+1]);
|
||||
axis_[1] = force->numeric(FLERR,arg[iarg_+2]);
|
||||
axis_[2] = force->numeric(FLERR,arg[iarg_+3]);
|
||||
// normalize axis
|
||||
vectorNormalize3D(axis_);
|
||||
iarg_ = iarg_+4;
|
||||
hasargs = true;
|
||||
} else if(strcmp(arg[iarg_],"kp") == 0) {
|
||||
@ -180,15 +182,15 @@ mod_andrew_(new ModifiedAndrew(lmp))
|
||||
kd_ = force->numeric(FLERR,arg[iarg_+1]);
|
||||
iarg_ = iarg_+2;
|
||||
hasargs = true;
|
||||
} else if(strcmp(arg[iarg_],"mode") == 0) { //NP Test Aigner
|
||||
} else if(strcmp(arg[iarg_],"mode") == 0) {
|
||||
if (narg < iarg_+2) error->fix_error(FLERR,this,"not enough arguments");
|
||||
iarg_++;
|
||||
++iarg_;
|
||||
if (strcmp("auto",arg[iarg_]) == 0) {
|
||||
mode_flag_ = true;
|
||||
} else error->fix_error(FLERR,this,"mode supports only auto");
|
||||
iarg_++;
|
||||
++iarg_;
|
||||
hasargs = true;
|
||||
} else if(strcmp(arg[iarg_],"ratio") == 0) { //NP Test Aigner
|
||||
} else if(strcmp(arg[iarg_],"ratio") == 0) {
|
||||
if (narg < iarg_+2) error->fix_error(FLERR,this,"not enough arguments");
|
||||
ratio_ = force->numeric(FLERR,arg[iarg_+1]);
|
||||
iarg_ = iarg_+2;
|
||||
@ -203,15 +205,6 @@ mod_andrew_(new ModifiedAndrew(lmp))
|
||||
|
||||
// store original position
|
||||
xcm_orig_.add(xcm_(0));
|
||||
|
||||
//NP inform mesh of upcoming movement
|
||||
if (ctrl_style_ == FORCE)
|
||||
mesh()->registerMove(false,true,false);
|
||||
else if(ctrl_style_ == TORQUE)
|
||||
mesh()->registerMove(false,false,true);
|
||||
else
|
||||
error->fix_error(FLERR,this,"Bad registration of upcoming move.");
|
||||
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
@ -224,9 +217,39 @@ FixMeshSurfaceStressServo::~FixMeshSurfaceStressServo()
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStressServo::post_create_pre_restart()
|
||||
{
|
||||
FixMeshSurfaceStress::post_create_pre_restart();
|
||||
|
||||
//NP called after constructor and before restart
|
||||
//NP i.e. no restart: mesh elements present at this point
|
||||
//NP restart: no mesh elements present because created in restart()
|
||||
//Np -->register properties and set values for non-restart properties here
|
||||
|
||||
mesh()->prop().addElementProperty< MultiVectorContainer<double,3,3> > ("v","comm_exchange_borders","frame_invariant","restart_no");
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStressServo::post_create()
|
||||
{
|
||||
FixMeshSurfaceStress::post_create();
|
||||
|
||||
//NP inform mesh of upcoming movement
|
||||
//NP do here so all mesh elements created already
|
||||
if (ctrl_style_ == FORCE)
|
||||
mesh()->registerMove(false,true,false);
|
||||
else if(ctrl_style_ == TORQUE)
|
||||
mesh()->registerMove(false,false,true);
|
||||
else
|
||||
error->fix_error(FLERR,this,"Bad registration of upcoming move.");
|
||||
|
||||
//NP called after constructor and restart
|
||||
//NP i.e. no restart: mesh elements present at this point
|
||||
//NP restart: no mesh elements present because created in restart()
|
||||
//Np --> set values for no-restart properties here
|
||||
|
||||
mesh()->prop().getElementProperty<MultiVectorContainer<double,3,3> >("v")->setAll(0.);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
@ -269,6 +292,14 @@ void FixMeshSurfaceStressServo::error_checks()
|
||||
if(mesh()->nMove() > 1)
|
||||
error->fix_error(FLERR,this,"this fix does not allow superposition with moving mesh fixes");
|
||||
|
||||
// check if servo-wall is also a granular wall
|
||||
if (!fix_mesh_neighlist_)
|
||||
error->fix_error(FLERR,this,"The servo-wall requires a contact model. Therefore, it has to be used for a fix wall/gran too.");
|
||||
|
||||
// no respa integrator
|
||||
if (strcmp(update->integrate_style,"respa") == 0)
|
||||
error->fix_error(FLERR,this,"not respa-compatible");
|
||||
|
||||
/*NL*/ //fprintf(screen,"nmove %d\n",mesh()->nMove() );
|
||||
}
|
||||
|
||||
@ -276,14 +307,26 @@ void FixMeshSurfaceStressServo::error_checks()
|
||||
|
||||
void FixMeshSurfaceStressServo::init()
|
||||
{
|
||||
/*NL*/ //int size1 = (mesh()->prop().getElementProperty<MultiVectorContainer<double,3,3> >("v"))->size();
|
||||
/*NL*/ //int size2 = (mesh()->prop().getElementProperty<ScalarContainer<int> >("id"))->size();
|
||||
/*NL*/ //fprintf(screen,"proc %d, size of v container %d\n",comm->me,size1);
|
||||
/*NL*/ //fprintf(screen,"proc %d, size of ID container %d\n",comm->me,size2);
|
||||
|
||||
|
||||
FixMeshSurfaceStress::init();
|
||||
|
||||
set_p_ref(xcm_(0));
|
||||
|
||||
// do some error checks
|
||||
error_checks();
|
||||
|
||||
// get timestep
|
||||
reset_dt();
|
||||
|
||||
// update ptrs
|
||||
nodes_ = mesh()->nodePtr();
|
||||
v_ = mesh()->prop().getElementProperty<MultiVectorContainer<double,3,3> >("v");
|
||||
|
||||
// check variables
|
||||
if (sp_str_) {
|
||||
sp_var_ = input->variable->find(sp_str_);
|
||||
@ -293,14 +336,14 @@ void FixMeshSurfaceStressServo::init()
|
||||
error->fix_error(FLERR,this,"Variable is invalid style");
|
||||
}
|
||||
|
||||
// set pointers for controller
|
||||
// controller parameters
|
||||
double r_min,r;
|
||||
const int nlocal = atom->nlocal;
|
||||
const double rPaMax = getMaxRad();
|
||||
|
||||
r = r_min = BIG;
|
||||
for (int ii = 0; ii < nlocal; ii++) {
|
||||
r = atom->radius[ii];
|
||||
for (int i = 0; i < nlocal; ++i) {
|
||||
r = atom->radius[i];
|
||||
r_min = MIN(r_min,r);
|
||||
}
|
||||
MPI_Min_Scalar(r_min,world);
|
||||
@ -309,44 +352,34 @@ void FixMeshSurfaceStressServo::init()
|
||||
|
||||
// set pointers for controller
|
||||
switch (ctrl_style_) {
|
||||
case FORCE:
|
||||
pv_vec_ = f_total_;
|
||||
ctrl_op_ = vcm_(0);
|
||||
ctrl_op_max_ = vel_max_;
|
||||
ctrl_op_min_ = vel_min_;
|
||||
break;
|
||||
case TORQUE:
|
||||
pv_vec_ = torque_total_;
|
||||
ctrl_op_ = omegacm_(0);
|
||||
case FORCE:
|
||||
pv_vec_ = f_total_;
|
||||
ctrl_op_ = vcm_(0);
|
||||
ctrl_op_max_ = vel_max_;
|
||||
ctrl_op_min_ = vel_min_;
|
||||
break;
|
||||
case TORQUE:
|
||||
pv_vec_ = torque_total_;
|
||||
ctrl_op_ = omegacm_(0);
|
||||
|
||||
// find maximum distance axis-node
|
||||
if (rPaMax == 0)
|
||||
error->fix_error(FLERR,this,"All mesh nodes are located at the rotation axis.");
|
||||
// find maximum distance axis-node
|
||||
if (rPaMax == 0)
|
||||
error->fix_error(FLERR,this,"All mesh nodes are located at the rotation axis.");
|
||||
|
||||
// maximum angular velocity
|
||||
ctrl_op_max_ = vel_max_/rPaMax;
|
||||
ctrl_op_min_ = vel_min_/rPaMax;
|
||||
break;
|
||||
default:
|
||||
error->fix_error(FLERR,this,"This may not happen!");
|
||||
break;
|
||||
// maximum angular velocity
|
||||
ctrl_op_max_ = vel_max_/rPaMax;
|
||||
ctrl_op_min_ = vel_min_/rPaMax;
|
||||
break;
|
||||
default:
|
||||
error->fix_error(FLERR,this,"This may not happen!");
|
||||
break;
|
||||
}
|
||||
|
||||
// check maximal velocity
|
||||
double skin = neighbor->skin;
|
||||
const double skin = neighbor->skin;
|
||||
if(vel_max_ >= skin/(2.*dtv_))
|
||||
error->fix_error(FLERR,this,"vel_max < skin/(2.*dt) required");
|
||||
|
||||
// check if servo-wall is also a granular wall
|
||||
if (!fix_mesh_neighlist_)
|
||||
error->fix_error(FLERR,this,"The servo-wall requires a contact model. Therefore, it has to be used for a fix wall/gran too.");
|
||||
|
||||
if (strcmp(update->integrate_style,"respa") == 0)
|
||||
error->fix_error(FLERR,this,"not respa-compatible");
|
||||
|
||||
// normalize axis
|
||||
vectorNormalize3D(axis_);
|
||||
|
||||
// compute global number of contacts
|
||||
fix_mesh_neighlist_->enableTotalNumContacts(true);
|
||||
}
|
||||
@ -379,43 +412,42 @@ void FixMeshSurfaceStressServo::initial_integrate(int vflag)
|
||||
UNUSED(vflag);
|
||||
|
||||
double dX[3],dx[3];
|
||||
double incrementalPhi;
|
||||
|
||||
// only if the wall should move
|
||||
if (int_flag_) {
|
||||
|
||||
switch (ctrl_style_) {
|
||||
case FORCE:
|
||||
case FORCE:
|
||||
|
||||
// update xcm by full step
|
||||
// update xcm by full step
|
||||
|
||||
dx[0] = dtv_ * vcm_(0)[0];
|
||||
dx[1] = dtv_ * vcm_(0)[1];
|
||||
dx[2] = dtv_ * vcm_(0)[2];
|
||||
vectorAdd3D(xcm_(0),dx,xcm_(0));
|
||||
vectorSubtract3D(xcm_(0),xcm_orig_(0),dX);
|
||||
dx[0] = dtv_ * vcm_(0)[0];
|
||||
dx[1] = dtv_ * vcm_(0)[1];
|
||||
dx[2] = dtv_ * vcm_(0)[2];
|
||||
vectorAdd3D(xcm_(0),dx,xcm_(0));
|
||||
vectorSubtract3D(xcm_(0),xcm_orig_(0),dX);
|
||||
|
||||
mesh()->move(dX,dx);
|
||||
mesh()->move(dX,dx);
|
||||
|
||||
// update reference point to COM
|
||||
//NP would not be necessary b/c p_ref_ is moved, rotated automatically
|
||||
//NP do it anyway to avoid long-term divergence
|
||||
//NP which could happen b/c move, rotate is done incrementally
|
||||
// update reference point to COM
|
||||
//NP would not be necessary b/c p_ref_ is moved, rotated automatically
|
||||
//NP do it anyway to avoid long-term divergence
|
||||
//NP which could happen b/c move, rotate is done incrementally
|
||||
|
||||
set_p_ref(xcm_(0));
|
||||
/*NL*/ //fprintf(screen,"p_ref %g %g %g\n",p_ref(0),p_ref(1),p_ref(2));
|
||||
/*NL*/ //printVec3D(screen,"xcm",xcm_(0));
|
||||
set_p_ref(xcm_(0));
|
||||
/*NL*/ //fprintf(screen,"p_ref %g %g %g\n",p_ref(0),p_ref(1),p_ref(2));
|
||||
/*NL*/ //printVec3D(screen,"xcm",xcm_(0));
|
||||
|
||||
break;
|
||||
break;
|
||||
|
||||
case TORQUE:
|
||||
incrementalPhi = dtv_ * vectorDot3D(omegacm_(0),axis_);
|
||||
totalPhi_ += incrementalPhi;
|
||||
case TORQUE:
|
||||
const double incrementalPhi = dtv_ * vectorDot3D(omegacm_(0),axis_);
|
||||
totalPhi_ += incrementalPhi;
|
||||
|
||||
//rotate the mesh
|
||||
mesh()->rotate(totalPhi_,incrementalPhi,axis_,xcm_(0));
|
||||
//rotate the mesh
|
||||
mesh()->rotate(totalPhi_,incrementalPhi,axis_,xcm_(0));
|
||||
|
||||
break;
|
||||
break;
|
||||
}
|
||||
|
||||
}
|
||||
@ -457,16 +489,13 @@ void FixMeshSurfaceStressServo::final_integrate()
|
||||
|
||||
}
|
||||
|
||||
// auto mode
|
||||
//NP TEST AIGNER
|
||||
// auto mode - p-controller with variable proportional gain
|
||||
if (mode_flag_) {
|
||||
|
||||
pv_mag_ = vectorDot3D(pv_vec_,axis_);
|
||||
err_ = (sp_mag_ - pv_mag_) * sp_mag_inv_;
|
||||
|
||||
// TODO: Valid or trash?
|
||||
// Hard coded test for piecewise controller
|
||||
// This setting works, but doesn't speed up most cases
|
||||
// Hard coded piecewise controller
|
||||
double ctrl_kp;
|
||||
const double err_low = 0.9;
|
||||
const double err_high = 1.0;
|
||||
@ -520,12 +549,12 @@ void FixMeshSurfaceStressServo::final_integrate()
|
||||
limit_vel();
|
||||
|
||||
switch (ctrl_style_) {
|
||||
case FORCE:
|
||||
set_v_node();
|
||||
break;
|
||||
case TORQUE:
|
||||
set_v_node_rotate();
|
||||
break;
|
||||
case FORCE:
|
||||
set_v_node();
|
||||
break;
|
||||
case TORQUE:
|
||||
set_v_node_rotate();
|
||||
break;
|
||||
}
|
||||
|
||||
}
|
||||
@ -571,12 +600,12 @@ void FixMeshSurfaceStressServo::limit_vel()
|
||||
|
||||
void FixMeshSurfaceStressServo::set_v_node()
|
||||
{
|
||||
int nall = mesh()->size();
|
||||
int nnodes = mesh()->numNodes();
|
||||
const int nall = mesh()->size();
|
||||
const int nnodes = mesh()->numNodes();
|
||||
|
||||
for(int i = 0; i < nall; i++)
|
||||
for(int j = 0; j < nnodes; j++)
|
||||
v_.set(i,j,vcm_(0));
|
||||
for(int i = 0; i < nall; ++i)
|
||||
for(int j = 0; j < nnodes; ++j)
|
||||
v_->set(i,j,vcm_(0));
|
||||
|
||||
}
|
||||
|
||||
@ -586,17 +615,17 @@ void FixMeshSurfaceStressServo::set_v_node_rotate()
|
||||
{
|
||||
double node[3],rPA[3],vRot[3];
|
||||
|
||||
int nall = mesh()->size();
|
||||
int nnodes = mesh()->numNodes();
|
||||
const int nall = mesh()->size();
|
||||
const int nnodes = mesh()->numNodes();
|
||||
|
||||
for(int i = 0; i < nall; i++)
|
||||
for(int i = 0; i < nall; ++i)
|
||||
{
|
||||
for(int j = 0; j < nnodes; j++)
|
||||
for(int j = 0; j < nnodes; ++j)
|
||||
{
|
||||
vectorCopy3D(nodes_[i][j],node);
|
||||
vectorSubtract3D(node,xcm_(0),rPA);
|
||||
vectorCross3D(omegacm_(0),rPA,vRot);
|
||||
v_.set(i,j,vRot);
|
||||
v_->set(i,j,vRot);
|
||||
}
|
||||
}
|
||||
}
|
||||
@ -616,7 +645,7 @@ void FixMeshSurfaceStressServo::reset_dt()
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void FixMeshSurfaceStressServo::add_particle_contribution(int ip, double *frc,
|
||||
double *delta, int iTri, double *v_wall)
|
||||
double *delta, int iTri, double *v_wall)
|
||||
{
|
||||
FixMeshSurfaceStress::add_particle_contribution(ip,frc,delta,iTri,v_wall);
|
||||
|
||||
@ -637,12 +666,12 @@ double FixMeshSurfaceStressServo::getMaxRad()
|
||||
double node[3],rPA[3],vRot[3];
|
||||
|
||||
double rPaMax = 0;
|
||||
int nall = mesh()->size();
|
||||
int nnodes = mesh()->numNodes();
|
||||
const int nall = mesh()->size();
|
||||
const int nnodes = mesh()->numNodes();
|
||||
|
||||
for(int i = 0; i < nall; i++)
|
||||
for(int i = 0; i < nall; ++i)
|
||||
{
|
||||
for(int j = 0; j < nnodes; j++)
|
||||
for(int j = 0; j < nnodes; ++j)
|
||||
{
|
||||
vectorCopy3D(nodes_[i][j],node);
|
||||
vectorSubtract3D(node,xcm_(0),rPA);
|
||||
@ -650,11 +679,15 @@ double FixMeshSurfaceStressServo::getMaxRad()
|
||||
rPaMax = MAX(rPaMax,vectorMag3D(vRot));
|
||||
}
|
||||
}
|
||||
|
||||
// get max for all processors
|
||||
MPI_Max_Scalar(rPaMax,world);
|
||||
/*NL*/// fprintf(screen,"rPaMax = %f \n",rPaMax);
|
||||
return rPaMax;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
return total force or torque component on body
|
||||
return total force or torque component on body or xcm
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double FixMeshSurfaceStressServo::compute_vector(int n)
|
||||
@ -678,11 +711,10 @@ int FixMeshSurfaceStressServo::modify_param(int narg, char **arg)
|
||||
error->fix_error(FLERR,this,"wrong argument for fix_modify 'integrate'");
|
||||
|
||||
return 2;
|
||||
|
||||
} else if (strcmp(arg[0],"target_val") == 0) {
|
||||
if (narg < 2) error->fix_error(FLERR,this,"not enough arguments for fix_modify 'target_val'");
|
||||
if (strstr(arg[1],"v_") == arg[1]) {
|
||||
int n = strlen(&arg[1][2]) + 1;
|
||||
const int n = strlen(&arg[1][2]) + 1;
|
||||
sp_str_ = new char[n];
|
||||
strcpy(sp_str_,&arg[1][2]);
|
||||
|
||||
|
||||
@ -42,84 +42,85 @@ FixStyle(mesh/surface/stress/servo,FixMeshSurfaceStressServo)
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class FixMeshSurfaceStressServo : public FixMeshSurfaceStress {
|
||||
class FixMeshSurfaceStressServo : public FixMeshSurfaceStress {
|
||||
|
||||
public:
|
||||
public:
|
||||
|
||||
FixMeshSurfaceStressServo(class LAMMPS *, int, char **);
|
||||
virtual ~FixMeshSurfaceStressServo();
|
||||
FixMeshSurfaceStressServo(class LAMMPS *, int, char **);
|
||||
virtual ~FixMeshSurfaceStressServo();
|
||||
|
||||
virtual void post_create();
|
||||
virtual void post_create_pre_restart();
|
||||
virtual void post_create();
|
||||
|
||||
void init();
|
||||
int setmask();
|
||||
void init();
|
||||
int setmask();
|
||||
|
||||
virtual void setup_pre_force(int vflag);
|
||||
void initial_integrate(int vflag);
|
||||
void add_particle_contribution(int ip, double *frc,
|
||||
double *delta, int iTri, double *v_wall);
|
||||
void final_integrate();
|
||||
virtual void setup_pre_force(int vflag);
|
||||
void initial_integrate(int vflag);
|
||||
void add_particle_contribution(int ip, double *frc,
|
||||
double *delta, int iTri, double *v_wall);
|
||||
void final_integrate();
|
||||
|
||||
void reset_dt();
|
||||
double compute_vector(int n);
|
||||
void reset_dt();
|
||||
double compute_vector(int n);
|
||||
|
||||
private:
|
||||
private:
|
||||
|
||||
void init_defaults();
|
||||
void error_checks();
|
||||
void init_defaults();
|
||||
void error_checks();
|
||||
|
||||
void limit_vel();
|
||||
void update_mass();
|
||||
void set_v_node();
|
||||
void set_v_node_rotate();
|
||||
double getMaxRad();
|
||||
int modify_param(int, char **);
|
||||
void resetIntegrator() {sum_err_ = 0;}
|
||||
void limit_vel();
|
||||
void update_mass();
|
||||
void set_v_node();
|
||||
void set_v_node_rotate();
|
||||
double getMaxRad();
|
||||
int modify_param(int, char **);
|
||||
void resetIntegrator() {sum_err_ = 0;}
|
||||
|
||||
// properties of mesh
|
||||
// properties of mesh
|
||||
|
||||
VectorContainer<double,3> &xcm_;
|
||||
VectorContainer<double,3> &vcm_;
|
||||
VectorContainer<double,3> &omegacm_;
|
||||
VectorContainer<double,3> &xcm_orig_;
|
||||
VectorContainer<double,3> &xcm_;
|
||||
VectorContainer<double,3> &vcm_;
|
||||
VectorContainer<double,3> &omegacm_;
|
||||
VectorContainer<double,3> &xcm_orig_;
|
||||
|
||||
// position and velocity for each node
|
||||
// position and velocity for each node
|
||||
|
||||
double*** nodes_;
|
||||
MultiVectorContainer<double,3,3> &v_;
|
||||
double*** nodes_;
|
||||
MultiVectorContainer<double,3,3> *v_;
|
||||
|
||||
// servo settings and controller
|
||||
// servo settings and controller
|
||||
|
||||
double axis_[3],totalPhi_;
|
||||
double *ctrl_op_,*pv_vec_;
|
||||
double vel_max_,vel_min_,ctrl_op_max_,ctrl_op_min_,ratio_;
|
||||
double sp_mag_,sp_mag_inv_;
|
||||
double pv_mag_,old_pv_mag_;
|
||||
double err_, sum_err_;
|
||||
double kp_,ki_,kd_;
|
||||
double axis_[3],totalPhi_;
|
||||
double *ctrl_op_,*pv_vec_;
|
||||
double vel_max_,vel_min_,ctrl_op_max_,ctrl_op_min_,ratio_;
|
||||
double sp_mag_,sp_mag_inv_;
|
||||
double pv_mag_,old_pv_mag_;
|
||||
double err_, sum_err_;
|
||||
double kp_,ki_,kd_;
|
||||
|
||||
// variable set point
|
||||
int sp_var_, sp_style_;
|
||||
char *sp_str_;
|
||||
// variable set point
|
||||
int sp_var_, sp_style_;
|
||||
char *sp_str_;
|
||||
|
||||
// flags
|
||||
bool int_flag_;
|
||||
bool mode_flag_;
|
||||
int ctrl_style_;
|
||||
// flags
|
||||
bool int_flag_;
|
||||
bool mode_flag_;
|
||||
int ctrl_style_;
|
||||
|
||||
// timesteps
|
||||
double dtf_,dtv_;
|
||||
// timesteps
|
||||
double dtf_,dtv_;
|
||||
|
||||
// for area calculation
|
||||
class ModifiedAndrew *mod_andrew_;
|
||||
// for area calculation
|
||||
class ModifiedAndrew *mod_andrew_;
|
||||
|
||||
//NP TODO: Is somewhere a better place for this function?!
|
||||
// signum function
|
||||
template <typename T> int sgn(T val) {
|
||||
return (T(0) < val) - (val < T(0));
|
||||
}
|
||||
//NP TODO: Is somewhere a better place for this function?!
|
||||
// signum function
|
||||
template <typename T> int sgn(T val) {
|
||||
return (T(0) < val) - (val < T(0));
|
||||
}
|
||||
|
||||
}; //end class
|
||||
}; //end class
|
||||
|
||||
}
|
||||
|
||||
|
||||
@ -80,6 +80,15 @@ FixMoveMesh::FixMoveMesh(LAMMPS *lmp, int narg, char **arg)
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMoveMesh:: post_create()
|
||||
{
|
||||
//NP must register move here in case of restart so that all
|
||||
//NP elements are created already
|
||||
move_->post_create();
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixMoveMesh::pre_delete(bool unfixflag)
|
||||
{
|
||||
// check if another fix move operates on the same mesh
|
||||
@ -157,7 +166,7 @@ void FixMoveMesh::setup(int vflag)
|
||||
|
||||
if(!mesh_->prop().getElementProperty<MultiVectorContainer<double,3,3> >("v"))
|
||||
{
|
||||
//NP need to have borders comm in order not to loose vel information
|
||||
//NP need to have borders comm in order not to loose vel information
|
||||
//NP for ghost elements on reneighboring steps
|
||||
mesh_->prop().addElementProperty<MultiVectorContainer<double,3,3> >("v","comm_exchange_borders","frame_invariant","restart_no");
|
||||
/*NL*/// int size = mesh_->prop().getElementProperty<MultiVectorContainer<double,3,3> >("v")->size();
|
||||
@ -165,6 +174,14 @@ void FixMoveMesh::setup(int vflag)
|
||||
}
|
||||
|
||||
move_->setup();
|
||||
|
||||
// do set-up in case velocity is dumped (called via set-up)
|
||||
if(move_->isFirst())
|
||||
{
|
||||
MultiVectorContainer<double,3,3> *v;
|
||||
v = mesh_->prop().getElementProperty<MultiVectorContainer<double,3,3> >("v");
|
||||
v->setAll(0.);
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
@ -48,6 +48,8 @@ namespace LAMMPS_NS
|
||||
FixMoveMesh(LAMMPS *lmp, int narg, char **arg);
|
||||
virtual ~FixMoveMesh();
|
||||
|
||||
void post_create();
|
||||
|
||||
void setup(int vflag);
|
||||
void pre_delete(bool unfixflag);
|
||||
int setmask();
|
||||
|
||||
@ -41,6 +41,7 @@ enum
|
||||
|
||||
class FixPropertyAtom : public Fix {
|
||||
friend class Set;
|
||||
friend class FixPropertyAtomUpdateFix;
|
||||
public:
|
||||
FixPropertyAtom(class LAMMPS *, int, char **,bool parse = true);
|
||||
~FixPropertyAtom();
|
||||
|
||||
@ -90,6 +90,9 @@ FixScalarTransportEquation::FixScalarTransportEquation(LAMMPS *lmp, int narg, ch
|
||||
|
||||
int_flag = true;
|
||||
|
||||
nevery_ = 1;
|
||||
performedIntegrationLastStep_ = true; //ensure flux is reset at the very first time step
|
||||
|
||||
peratom_flag = 1; //NP 0/1 if per-atom data is stored
|
||||
size_peratom_cols = 0; //NP 0 = scalar, N = columns in peratom array
|
||||
peratom_freq = 1;
|
||||
@ -252,6 +255,14 @@ int FixScalarTransportEquation::modify_param(int narg, char **arg)
|
||||
return 2;
|
||||
}
|
||||
|
||||
if (strcmp(arg[0],"every") == 0) {
|
||||
if (narg < 2) error->fix_error(FLERR,this,"not enough arguments for fix_modify 'every'");
|
||||
|
||||
nevery_ = force->inumeric(FLERR,arg[1]);
|
||||
// printf("FixScalarTransportEquation: will perform update every %d time steps. \n", nevery_);
|
||||
|
||||
return 1;
|
||||
}
|
||||
return 0;
|
||||
}
|
||||
|
||||
@ -262,6 +273,10 @@ void FixScalarTransportEquation::initial_integrate(int vflag)
|
||||
//NP update because re-allocation might have taken place
|
||||
updatePtrs();
|
||||
|
||||
//Skip in case there was NO Integration the last time step (to keep flux in mem)
|
||||
if(!performedIntegrationLastStep_)
|
||||
return;
|
||||
|
||||
//reset heat flux
|
||||
//sources are not reset
|
||||
int *mask = atom->mask;
|
||||
@ -305,6 +320,13 @@ void FixScalarTransportEquation::final_integrate()
|
||||
if(!int_flag)
|
||||
return;
|
||||
|
||||
// skip if integration not wanted at this timestep
|
||||
if (update->ntimestep % nevery_)
|
||||
{
|
||||
performedIntegrationLastStep_ = false;
|
||||
return;
|
||||
}
|
||||
|
||||
//NP update because re-allocation might have taken place
|
||||
updatePtrs();
|
||||
|
||||
@ -317,7 +339,11 @@ void FixScalarTransportEquation::final_integrate()
|
||||
{
|
||||
if (mask[i] & groupbit){
|
||||
capacity = fix_capacity->compute_vector(type[i]-1);
|
||||
if(fabs(capacity) > SMALL) quantity[i] += (flux[i] + source[i]) * dt / (rmass[i]*capacity);
|
||||
if(fabs(capacity) > SMALL) quantity[i] += (
|
||||
flux[i]
|
||||
+ source[i]*double(nevery_) //multiply source to account for missing steps
|
||||
) * dt
|
||||
/ (rmass[i]*capacity);
|
||||
}
|
||||
}
|
||||
}
|
||||
@ -326,10 +352,14 @@ void FixScalarTransportEquation::final_integrate()
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
{
|
||||
if (mask[i] & groupbit){
|
||||
quantity[i] += (flux[i] + source[i]) * dt;
|
||||
quantity[i] += (
|
||||
flux[i]
|
||||
+ source[i]*double(nevery_) //multiply source to account for missing steps
|
||||
) * dt ;
|
||||
}
|
||||
}
|
||||
}
|
||||
performedIntegrationLastStep_ = true;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
@ -68,14 +68,16 @@ class FixScalarTransportEquation : public Fix {
|
||||
double *capacity;
|
||||
char *capacity_name;
|
||||
|
||||
double quantity_0; //NP default value for potential
|
||||
double *quantity; //NP particle Temperature
|
||||
double quantity_0; //NP default value for potential
|
||||
double *quantity; //NP particle Temperature
|
||||
double *flux; //NP heat flux from/to the particle
|
||||
double *source; //NP heat source
|
||||
|
||||
// flag if integrate quantity or not
|
||||
bool int_flag;
|
||||
|
||||
int nevery_; //integrate only this many time steps (to avoid round-off issues)
|
||||
bool performedIntegrationLastStep_;
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
@ -216,6 +216,7 @@ void FixSphDensityContinuity::pre_force_eval(int vflag)
|
||||
|
||||
r = sqrt(rsq);
|
||||
if (r == 0.) {
|
||||
fprintf(screen,"Particle %i and %i are at same position (%f, %f, %f)\n",i,j,xtmp,ytmp,ztmp);
|
||||
error->one(FLERR,"Zero distance between SPH particles!");
|
||||
}
|
||||
rinv = 1./r;
|
||||
|
||||
@ -331,7 +331,8 @@ void FixTemplateMultiplespheres::calc_center_of_mass()
|
||||
r_equiv = pow(6.*mass_expect/(8.*expectancy(pdf_density)*M_PI),1./3.);
|
||||
|
||||
/*NL*/ if(LMP_DEBUGMODE_MULTIPLESPHERES)
|
||||
/*NL*/ fprintf(screen,"MC integration done: mass=%f, volume=%f, xcm=%f|%f|%f, r_equiv=%f\n",mass_expect,volume_expect,xcm[0],xcm[1],xcm[2],r_equiv);
|
||||
/*NL*/ fprintf(screen,"MC integration done: mass=%e, volume=%e, xcm=%e|%e|%e, r_equiv=%e, nsuccess %d, ntry %d vol_box %f\n",
|
||||
/*NL*/ mass_expect,volume_expect,xcm[0],xcm[1],xcm[2],r_equiv,nsuccess,ntry,(x_max[0]-x_min[0])*(x_max[1]-x_min[1])*(x_max[2]-x_min[2]));
|
||||
|
||||
// transform into a system with center of mass=0/0/0
|
||||
|
||||
|
||||
@ -67,7 +67,8 @@ using namespace FixConst;
|
||||
FixTemplateMultisphere::FixTemplateMultisphere(LAMMPS *lmp, int narg, char **arg) :
|
||||
FixTemplateMultiplespheres(lmp, narg, arg),
|
||||
mass_set_(false),
|
||||
moi_set_(false)
|
||||
moi_set_(false),
|
||||
use_density_(-1)
|
||||
{
|
||||
delete pti;
|
||||
pti = new ParticleToInsertMultisphere(lmp,nspheres);
|
||||
@ -109,6 +110,12 @@ FixTemplateMultisphere::FixTemplateMultisphere(LAMMPS *lmp, int narg, char **arg
|
||||
mass_expect = atof(arg[iarg++]);
|
||||
mass_set_ = true;
|
||||
hasargs = true;
|
||||
} else if(strcmp(arg[iarg],"use_volume") == 0) {
|
||||
iarg++;
|
||||
use_density_ = 0;
|
||||
} else if(strcmp(arg[iarg],"use_density") == 0) {
|
||||
iarg++;
|
||||
use_density_ = 1;
|
||||
} else if(strcmp(arg[iarg],"inertia_tensor") == 0) {
|
||||
if (iarg+7 > narg)
|
||||
error->fix_error(FLERR,this,"not enough arguments for 'inertia_tensor'");
|
||||
@ -135,6 +142,9 @@ FixTemplateMultisphere::FixTemplateMultisphere(LAMMPS *lmp, int narg, char **arg
|
||||
|
||||
if((mass_set_ && !moi_set_) || (!mass_set_ && moi_set_))
|
||||
error->fix_error(FLERR,this,"have to define either both 'mass' and 'inertia_tensor' or none of the two");
|
||||
|
||||
if(mass_set_ && -1 == use_density_)
|
||||
error->fix_error(FLERR,this,"have to use either 'use_volume' or 'use_density' in case 'mass' and 'moi' are specified");
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
@ -144,14 +154,38 @@ void FixTemplateMultisphere::post_create()
|
||||
// bounding sphere, center of mass calculations in mother class
|
||||
// calculate inertia_ tensor and its eigensystem
|
||||
|
||||
// use density and volume from MC; mass calculated
|
||||
if(!mass_set_)
|
||||
{
|
||||
// bounding sphere and center of mass
|
||||
|
||||
FixTemplateMultiplespheres::post_create();
|
||||
calc_inertia();
|
||||
calc_eigensystem();
|
||||
calc_displace_xcm_x_body();
|
||||
}
|
||||
// use mass specified and volume_mc; density calculated
|
||||
else if(0 == use_density_)
|
||||
{
|
||||
// store mass read in from input script
|
||||
double mass = mass_expect;
|
||||
|
||||
// bounding sphere and center of mass
|
||||
// calculates mass_expect, volume_expect, r_equiv
|
||||
FixTemplateMultiplespheres::post_create();
|
||||
|
||||
// re-apply mass read in from input script
|
||||
// re-calc r_equiv without using density
|
||||
mass_expect = mass;
|
||||
r_equiv = pow(3.*volume_expect/(4.*M_PI),1./3.);
|
||||
pdf_density->set_params<RANDOM_CONSTANT>(mass_expect/volume_expect);
|
||||
/*NL*/ if(LMP_DEBUGMODE_MULTISPHERE) fprintf(screen,"overwrote MC values; now: mass_expect %e, r_equiv %f\n",mass_expect,r_equiv);
|
||||
|
||||
// calc rest of stuff
|
||||
calc_eigensystem();
|
||||
calc_displace_xcm_x_body();
|
||||
}
|
||||
// use density specified and mass specified; volume calculated
|
||||
else
|
||||
{
|
||||
calc_bounding_sphere();
|
||||
@ -162,8 +196,10 @@ void FixTemplateMultisphere::post_create()
|
||||
// calc expectancy values
|
||||
volume_expect = mass_expect / expectancy(pdf_density);
|
||||
r_equiv = pow(6.*mass_expect/(8.*expectancy(pdf_density)*M_PI),1./3.);
|
||||
/*NL*/ if(LMP_DEBUGMODE_MULTISPHERE) fprintf(screen,"overwrote MC values; now: volume_expect %e, r_equiv %f\n",volume_expect,r_equiv);
|
||||
}
|
||||
|
||||
|
||||
print_info();
|
||||
}
|
||||
|
||||
|
||||
@ -68,6 +68,7 @@ class FixTemplateMultisphere : public FixTemplateMultiplespheres {
|
||||
|
||||
// flags
|
||||
bool mass_set_, moi_set_;
|
||||
int use_density_;
|
||||
|
||||
// inertia of clump
|
||||
double moi_[3][3]; // 3x3 inertia tensor
|
||||
|
||||
@ -390,8 +390,11 @@ double FixTemplateSphere::max_r_bound()
|
||||
double FixTemplateSphere::volexpect()
|
||||
{
|
||||
if(volume_expect < vol_limit)
|
||||
{
|
||||
/*NL*/ fprintf(screen,"volume_expect %f\n",volume_expect);
|
||||
error->fix_error(FLERR,this,"Volume expectancy too small. Change 'volume_limit' "
|
||||
"if you are sure you know what you're doing");
|
||||
}
|
||||
return volume_expect;
|
||||
}
|
||||
|
||||
|
||||
@ -55,10 +55,12 @@ namespace LAMMPS_NS
|
||||
void del(int n);
|
||||
void delForward(int n,bool scale,bool translate,bool rotate);
|
||||
void delRestart(int n,bool scale,bool translate,bool rotate);
|
||||
void delRestart(bool scale,bool translate,bool rotate);
|
||||
void clearReverse(bool scale,bool translate,bool rotate);
|
||||
|
||||
void get(int n, T** elem);
|
||||
|
||||
void setToDefault(int n);
|
||||
void setAll(T def);
|
||||
void setAll(int to, T def);
|
||||
void set(int i, T** elem);
|
||||
@ -138,6 +140,8 @@ namespace LAMMPS_NS
|
||||
|
||||
void copy(GeneralContainer<T,NUM_VEC,LEN_VEC> const & other);
|
||||
void copy_n(GeneralContainer<T,NUM_VEC,LEN_VEC> const & other, const size_t n);
|
||||
inline void setDefaultValue(T val)
|
||||
{ defaultValue_ = val; useDefault_ = true; }
|
||||
|
||||
protected:
|
||||
|
||||
@ -160,6 +164,7 @@ namespace LAMMPS_NS
|
||||
T* _end() const {
|
||||
return &arr_[0][0][0] + numElem_*(NUM_VEC*LEN_VEC);
|
||||
}
|
||||
T defaultValue_;
|
||||
};
|
||||
|
||||
// *************************************
|
||||
|
||||
@ -36,7 +36,8 @@
|
||||
GeneralContainer<T,NUM_VEC,LEN_VEC>::GeneralContainer(const char *_id)
|
||||
: ContainerBase(_id),
|
||||
numElem_(0),
|
||||
maxElem_(GROW)
|
||||
maxElem_(GROW),
|
||||
defaultValue_(0)
|
||||
{
|
||||
create<T>(arr_,GROW,NUM_VEC,LEN_VEC);
|
||||
}
|
||||
@ -45,7 +46,8 @@
|
||||
GeneralContainer<T,NUM_VEC,LEN_VEC>::GeneralContainer(const char *_id, const char *_comm, const char *_ref, const char *_restart, int _scalePower)
|
||||
: ContainerBase(_id, _comm, _ref, _restart, _scalePower),
|
||||
numElem_(0),
|
||||
maxElem_(GROW)
|
||||
maxElem_(GROW),
|
||||
defaultValue_(0)
|
||||
{
|
||||
create<T>(arr_,GROW,NUM_VEC,LEN_VEC);
|
||||
}
|
||||
@ -54,7 +56,8 @@
|
||||
GeneralContainer<T,NUM_VEC,LEN_VEC>::GeneralContainer(GeneralContainer<T,NUM_VEC,LEN_VEC> const &orig)
|
||||
: ContainerBase(orig),
|
||||
numElem_(orig.numElem_),
|
||||
maxElem_(orig.numElem_)
|
||||
maxElem_(orig.numElem_),
|
||||
defaultValue_(orig.defaultValue_)
|
||||
{
|
||||
create<T>(arr_,maxElem_,NUM_VEC,LEN_VEC);
|
||||
for(int i=0;i<maxElem_;i++)
|
||||
@ -161,6 +164,9 @@
|
||||
{
|
||||
numElem_--;
|
||||
if(numElem_ == n) return;
|
||||
/*NL*/ //printf("numelem = %d id= %s\n",numElem_,id_);
|
||||
/*NL*/ //printf("isDoubleData = %s isIntData = %s \n",isDoubleData()?"t":"f",isIntData()?"t":"f");
|
||||
/*NL*/ //printf("size = %d nVec = %d lenVec = %d restartType_ %d \n",size(),nVec(),lenVec(),restartType_);
|
||||
for(int i=0;i<NUM_VEC;i++)
|
||||
for(int j=0;j<LEN_VEC;j++)
|
||||
arr_[n][i][j] = arr_[numElem_][i][j];
|
||||
@ -216,7 +222,7 @@
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
delete an element
|
||||
delete an element if restart
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
template<typename T, int NUM_VEC, int LEN_VEC>
|
||||
@ -235,6 +241,21 @@
|
||||
arr_[n][i][j] = arr_[numElem_][i][j];
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
delete all elements if restart
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
template<typename T, int NUM_VEC, int LEN_VEC>
|
||||
void GeneralContainer<T,NUM_VEC,LEN_VEC>::delRestart(bool scale,bool translate,bool rotate)
|
||||
{
|
||||
// do only delete property if it is a restart property
|
||||
if(!decidePackUnpackOperation(OPERATION_RESTART, scale, translate, rotate))
|
||||
return;
|
||||
|
||||
/*NL*/ //printf("del restart for %s, numElem_ %d, n %d\n",this->id_,numElem_,n);
|
||||
numElem_ = 0;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
get an element
|
||||
------------------------------------------------------------------------- */
|
||||
@ -297,6 +318,15 @@
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template<typename T, int NUM_VEC, int LEN_VEC>
|
||||
void GeneralContainer<T,NUM_VEC,LEN_VEC>::setToDefault(int n)
|
||||
{
|
||||
/*NL*/ //printf("setting for body # %d\n",n);
|
||||
for(int i = 0; i < NUM_VEC; i++)
|
||||
for(int j = 0; j < LEN_VEC; j++)
|
||||
arr_[n][i][j] = defaultValue_;
|
||||
}
|
||||
|
||||
template<typename T, int NUM_VEC, int LEN_VEC>
|
||||
void GeneralContainer<T,NUM_VEC,LEN_VEC>::set(int n, T** elem)
|
||||
{
|
||||
|
||||
Some files were not shown because too many files have changed in this diff Show More
Reference in New Issue
Block a user