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Merge pull request #4227 from akohlmey/collected-small-changes

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Collected small changes and fixes
This commit is contained in:
Axel Kohlmeyer
2024-07-15 16:22:58 -04:00
committed by GitHub
parent 0b08ee898c 6f8bedd01c
commit 0f13f632e2
96 changed files with 1404 additions and 1200 deletions
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3
cmake/CMakeLists.txt
View File

@ -204,7 +204,7 @@ option(BUILD_LAMMPS_GUI "Build and install the LAMMPS GUI" OFF)
# Support using clang-tidy for C++ files with selected options
set(ENABLE_CLANG_TIDY OFF CACHE BOOL "Include clang-tidy processing when compiling")
if(ENABLE_CLANG_TIDY)
set(CMAKE_CXX_CLANG_TIDY "clang-tidy;-checks=-*,performance-trivially-destructible,performance-unnecessary-copy-initialization,performance-unnecessary-value-param,readability-redundant-control-flow,readability-redundant-declaration,readability-redundant-function-ptr-dereference,readability-redundant-member-init,readability-redundant-string-cstr,readability-redundant-string-init,readability-simplify-boolean-expr,readability-static-accessed-through-instance,readability-static-definition-in-anonymous-namespace,modernize-use-override,modernize-use-bool-literals,modernize-use-emplace,modernize-return-braced-init-list,modernize-use-equals-default,modernize-use-equals-delete,modernize-replace-random-shuffle,modernize-deprecated-headers,modernize-use-nullptr,modernize-use-noexcept,modernize-redundant-void-arg;-fix;-header-filter=.*,header-filter=library.h,header-filter=fmt/*.h" CACHE STRING "clang-tidy settings")
set(CMAKE_CXX_CLANG_TIDY "clang-tidy;-checks=-*,performance-trivially-destructible,performance-unnecessary-copy-initialization,performance-unnecessary-value-param,readability-redundant-control-flow,readability-redundant-declaration,readability-redundant-function-ptr-dereference,readability-redundant-member-init,readability-redundant-string-cstr,readability-redundant-string-init,readability-simplify-boolean-expr,readability-static-accessed-through-instance,readability-static-definition-in-anonymous-namespace,readability-qualified-auto,misc-unused-parameters,modernize-deprecated-ios-base-aliases,modernize-loop-convert,modernize-shrink-to-fit,modernize-use-auto,modernize-use-using,modernize-use-override,modernize-use-bool-literals,modernize-use-emplace,modernize-return-braced-init-list,modernize-use-equals-default,modernize-use-equals-delete,modernize-replace-random-shuffle,modernize-deprecated-headers,modernize-use-nullptr,modernize-use-noexcept,modernize-redundant-void-arg;-fix;-header-filter=.*,header-filter=library.h,header-filter=fmt/*.h" CACHE STRING "clang-tidy settings")
else()
unset(CMAKE_CXX_CLANG_TIDY CACHE)
endif()
@ -940,6 +940,7 @@ message(STATUS "<<< Compilers and Flags: >>>
-- C++ Compiler: ${CMAKE_CXX_COMPILER}
Type: ${CMAKE_CXX_COMPILER_ID}
Version: ${CMAKE_CXX_COMPILER_VERSION}
C++ Standard: ${CMAKE_CXX_STANDARD}
C++ Flags: ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}
Defines: ${DEFINES}")
get_target_property(OPTIONS lammps COMPILE_OPTIONS)

2
cmake/Modules/Packages/ML-QUIP.cmake
View File

@ -27,7 +27,7 @@ if(DOWNLOAD_QUIP)
else()
message(FATAL_ERROR "The ${CMAKE_Fortran_COMPILER_ID} Fortran compiler is not (yet) supported for building QUIP")
endif()
set(temp "${temp}CFLAGS += -fPIC \nCPLUSPLUSFLAGS += -fPIC\nAR_ADD=src\n")
set(temp "${temp}CFLAGS += -fPIC -Wno-return-mismatch \nCPLUSPLUSFLAGS += -fPIC -Wno-return-mismatch\nAR_ADD=src\n")
set(temp "${temp}MATH_LINKOPTS=")
foreach(flag ${BLAS_LIBRARIES})
set(temp "${temp} ${flag}")

4
cmake/Modules/Testing.cmake
View File

@ -102,9 +102,9 @@ endif()
#######################################
# select code sanitizer options
#######################################
set(ENABLE_SANITIZER "none" CACHE STRING "Select a code sanitizer option (none (default), address, leak, thread, undefined)")
set(ENABLE_SANITIZER "none" CACHE STRING "Select a code sanitizer option (none (default), address, hwaddress, leak, thread, undefined)")
mark_as_advanced(ENABLE_SANITIZER)
set(ENABLE_SANITIZER_VALUES none address leak thread undefined)
set(ENABLE_SANITIZER_VALUES none address hwaddress leak thread undefined)
set_property(CACHE ENABLE_SANITIZER PROPERTY STRINGS ${ENABLE_SANITIZER_VALUES})
validate_option(ENABLE_SANITIZER ENABLE_SANITIZER_VALUES)
string(TOLOWER ${ENABLE_SANITIZER} ENABLE_SANITIZER)

5
doc/src/Build_development.rst
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@ -88,8 +88,8 @@ on recording all commands required to do the compilation.
.. _sanitizer:
Address, Undefined Behavior, and Thread Sanitizer Support (CMake only)
----------------------------------------------------------------------
Address, Leak, Undefined Behavior, and Thread Sanitizer Support (CMake only)
----------------------------------------------------------------------------
Compilers such as GCC and Clang support generating instrumented binaries
which use different sanitizer libraries to detect problems in the code
@ -110,6 +110,7 @@ compilation and linking stages. This is done through setting the
-D ENABLE_SANITIZER=none # no sanitizer active (default)
-D ENABLE_SANITIZER=address # enable address sanitizer / memory leak checker
-D ENABLE_SANITIZER=hwaddress # enable hardware assisted address sanitizer / memory leak checker
-D ENABLE_SANITIZER=leak # enable memory leak checker (only)
-D ENABLE_SANITIZER=undefined # enable undefined behavior sanitizer
-D ENABLE_SANITIZER=thread # enable thread sanitizer

8
doc/src/Build_link.rst
View File

@ -45,8 +45,8 @@ executable code from the library is copied into the calling executable.
.. code-block:: bash
mpicc -c -O $(pkgconf liblammps --cflags) caller.c
mpicxx -o caller caller.o -$(pkgconf liblammps --libs)
mpicc -c -O $(pkg-config --cflags liblammps) caller.c
mpicxx -o caller caller.o -$(pkg-config --libs liblammps)
.. tab:: Traditional make
@ -155,8 +155,8 @@ POEMS package installed becomes:
.. code-block:: bash
mpicc -c -O $(pkgconf liblammps --cflags) caller.c
mpicxx -o caller caller.o -$(pkgconf --libs)
mpicc -c -O $(pkg-config --cflags liblammps) caller.c
mpicxx -o caller caller.o -$(pkg-config --libs liblammps)
.. tab:: Traditional make

4
doc/src/Commands_pair.rst
View File

@ -35,6 +35,10 @@ OPT.
*
*
*
*
*
*
*
* :doc:`adp (ko) <pair_adp>`
* :doc:`agni (o) <pair_agni>`
* :doc:`aip/water/2dm (t) <pair_aip_water_2dm>`

7
doc/src/Howto_lammps_gui.rst
View File

@ -571,11 +571,12 @@ General Settings:
size for the text editor and log font of the application can be set.
- *GUI update interval:* Allows to set the time interval between GUI
and data updates during a LAMMPS run in milliseconds. The default is
to update the GUI every 100 milliseconds. This is good for most cases.
For LAMMPS runs that run very fast, however, data may be missed and
to update the GUI every 10 milliseconds. This is good for most cases.
For LAMMPS runs that run *very* fast, however, data may be missed and
through lowering this interval, this can be corrected. However, this
will make the GUI use more resources, which may be a problem on some
computers with slower CPUs. The default value is 100 milliseconds.
computers with slower CPUs and a small number of CPU cores. This
setting may be changed to a value between 1 and 1000 milliseconds.
Accelerators:
^^^^^^^^^^^^^

19
doc/src/Packages_details.rst
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@ -1323,18 +1323,19 @@ KSPACE package
**Contents:**
A variety of long-range Coulombic solvers, as well as pair styles
which compute the corresponding short-range pairwise Coulombic
interactions. These include Ewald, particle-particle particle-mesh
(PPPM), and multilevel summation method (MSM) solvers.
A variety of long-range Coulombic solvers, as well as pair styles which
compute the corresponding short-range pairwise Coulombic interactions.
These include Ewald, particle-particle particle-mesh (PPPM), and
multilevel summation method (MSM) solvers.
**Install:**
Building with this package requires a 1d FFT library be present on
your system for use by the PPPM solvers. This can be the KISS FFT
library provided with LAMMPS, third party libraries like FFTW, or a
vendor-supplied FFT library. See the :doc:`Build settings <Build_settings>` page for details on how to select
different FFT options for your LAMPMS build.
Building with this package requires a 1d FFT library be present on your
system for use by the PPPM solvers. This can be the KISS FFT library
provided with LAMMPS, third party libraries like FFTW, or a
vendor-supplied FFT library. See the :doc:`Build settings
<Build_settings>` page for details on how to select different FFT
options for your LAMMPS build.
**Supporting info:**

6
doc/src/Tools.rst
View File

@ -1329,7 +1329,7 @@ for Tcl with:
.. code-block:: bash
swig -tcl -module tcllammps lammps.i
gcc -fPIC -shared $(pkgconf --cflags tcl) -o tcllammps.so \
gcc -fPIC -shared $(pkg-config tcl --cflags) -o tcllammps.so \
lammps_wrap.c -L ../src/ -llammps
tclsh
@ -1340,8 +1340,8 @@ functions included with:
swig -tcl -module tcllmps lammps_shell.i
gcc -o tcllmpsh lammps_wrap.c -Xlinker -export-dynamic \
-DHAVE_CONFIG_H $(pkgconf --cflags tcl) \
$(pkgconf --libs tcl) -L ../src -llammps
-DHAVE_CONFIG_H $(pkg-config tcl --cflags) \
$(pkg-config tcl --libs) -L ../src -llammps
In both cases it is assumed that the LAMMPS library was compiled
as a shared library in the ``src`` folder. Otherwise the last

2
doc/src/atom_modify.rst
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@ -190,7 +190,7 @@ Default
By default, *id* is yes. By default, atomic systems (no bond topology
info) do not use a map. For molecular systems (with bond topology
info), the default is to use a map of either *array* or *hash* style
depending on the size of the sustem, as explained above for the *map
depending on the size of the system, as explained above for the *map
yes* keyword/value option. By default, a *first* group is not
defined. By default, sorting is enabled with a frequency of 1000 and
a binsize of 0.0, which means the neighbor cutoff will be used to set

66
doc/src/fix_deform.rst
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@ -4,9 +4,6 @@
fix deform command
==================
:doc:`fix deform/pressure <fix_deform_pressure>` command
========================================================
Accelerator Variants: *deform/kk*
Syntax
@ -14,12 +11,11 @@ Syntax
.. code-block:: LAMMPS
fix ID group-ID fix_style N parameter style args ... keyword value ...
fix ID group-ID deform N parameter style args ... keyword value ...
* ID, group-ID are documented in :doc:`fix <fix>` command
* fix_style = *deform* or *deform/pressure*
* N = perform box deformation every this many timesteps
* one or more parameter/style/args sequences of arguments may be appended
* one or more parameter/args sequences may be appended
.. parsed-literal::
@ -46,12 +42,6 @@ Syntax
*variable* values = v_name1 v_name2
v_name1 = variable with name1 for box length change as function of time
v_name2 = variable with name2 for change rate as function of time
*pressure* values = target gain (ONLY available in :doc:`fix deform/pressure <fix_deform_pressure>` command)
target = target pressure (pressure units)
gain = proportional gain constant (1/(time * pressure) or 1/time units)
*pressure/mean* values = target gain (ONLY available in :doc:`fix deform/pressure <fix_deform_pressure>` command)
target = target pressure (pressure units)
gain = proportional gain constant (1/(time * pressure) or 1/time units)
*xy*, *xz*, *yz* args = style value
style = *final* or *delta* or *vel* or *erate* or *trate* or *wiggle* or *variable*
@ -64,8 +54,6 @@ Syntax
effectively an engineering shear strain rate
*erate* value = R
R = engineering shear strain rate (1/time units)
*erate/rescale* value = R (ONLY available in :doc:`fix deform/pressure <fix_deform_pressure>` command)
R = engineering shear strain rate (1/time units)
*trate* value = R
R = true shear strain rate (1/time units)
*wiggle* values = A Tp
@ -74,9 +62,6 @@ Syntax
*variable* values = v_name1 v_name2
v_name1 = variable with name1 for tilt change as function of time
v_name2 = variable with name2 for change rate as function of time
*pressure* values = target gain (ONLY available in :doc:`fix deform/pressure <fix_deform_pressure>` command)
target = target pressure (pressure units)
gain = proportional gain constant (1/(time * pressure) or 1/time units)
* zero or more keyword/value pairs may be appended
* keyword = *remap* or *flip* or *units* or *couple* or *vol/balance/p* or *max/rate* or *normalize/pressure*
@ -92,15 +77,6 @@ Syntax
*units* value = *lattice* or *box*
lattice = distances are defined in lattice units
box = distances are defined in simulation box units
*couple* value = *none* or *xyz* or *xy* or *yz* or *xz* (ONLY available in :doc:`fix deform/pressure <fix_deform_pressure>` command)
couple pressure values of various dimensions
*vol/balance/p* value = *yes* or *no* (ONLY available in :doc:`fix deform/pressure <fix_deform_pressure>` command)
Modifies the behavior of the *volume* option to try and balance pressures
*max/rate* value = *rate* (ONLY available in :doc:`fix deform/pressure <fix_deform_pressure>` command)
rate = maximum strain rate for pressure control
*normalize/pressure* value = *yes* or *no* (ONLY available in :doc:`fix deform/pressure <fix_deform_pressure>` command)
Modifies pressure controls such that the deviation in pressure is normalized by the target pressure
Examples
""""""""
@ -112,8 +88,6 @@ Examples
fix 1 all deform 1 xy erate 0.001 remap v
fix 1 all deform 10 y delta -0.5 0.5 xz vel 1.0
See examples for :doc:`fix deform/pressure <fix_deform_pressure>` on its doc page
Description
"""""""""""
@ -123,17 +97,13 @@ run. Orthogonal simulation boxes have 3 adjustable parameters
adjustable parameters (x,y,z,xy,xz,yz). Any or all of them can be
adjusted independently and simultaneously.
The fix deform command allows use of all the arguments listed above,
except those flagged as available ONLY for the :doc:`fix
deform/pressure <fix_deform_pressure>` command, which are
pressure-based controls. The fix deform/pressure command allows use
of all the arguments listed above.
The rest of this doc page explains the options common to both
commands. The :doc:`fix deform/pressure <fix_deform_pressure>` doc
page explains the options available ONLY with the fix deform/pressure
command. Note that a simulation can define only a single deformation
command: fix deform or fix deform/pressure.
The :doc:`fix deform/pressure <fix_deform_pressure>` command extends
this command with additional keywords and arguments. The rest of this
page explains the options common to both commands. The :doc:`fix
deform/pressure <fix_deform_pressure>` page explains the options
available ONLY with the fix deform/pressure command. Note that a
simulation can define only a single deformation command: fix deform or
fix deform/pressure.
Both these fixes can be used to perform non-equilibrium MD (NEMD)
simulations of a continuously strained system. See the :doc:`fix
@ -143,6 +113,24 @@ simulation of a continuously extended system (extensional flow) can be
modeled using the :ref:`UEF package <PKG-UEF>` and its :doc:`fix
commands <fix_nh_uef>`.
.. admonition:: Inconsistent trajectories due to image flags
:class: warning
When running long simulations while shearing the box or using a high
shearing rate, it is possible that the image flags used for storing
unwrapped atom positions will "wrap around". When LAMMPS is compiled
with the default settings, case image flags are limited to a range of
:math:`-512 \le i \le 511`, which will overflow when atoms starting
at zero image flag value have passed through a periodic box dimension
more than 512 times.
Changing the :ref:`size of LAMMPS integer types <size>` to the
"bigbig" setting can make this overflow much less likely, since it
increases the image flag value range to :math:`- 1,048,576 \le i \le
1\,048\,575`
----------
For the *x*, *y*, *z* parameters, the associated dimension cannot be
shrink-wrapped. For the *xy*, *yz*, *xz* parameters, the associated
second dimension cannot be shrink-wrapped. Dimensions not varied by

71
doc/src/fix_deform_pressure.rst
View File

@ -13,29 +13,66 @@ Syntax
* ID, group-ID are documented in :doc:`fix <fix>` command
* deform/pressure = style name of this fix command
* N = perform box deformation every this many timesteps
* one or more parameter/arg sequences may be appended
* one or more parameter/args sequences may be appended
.. parsed-literal::
parameter = *x* or *y* or *z* or *xy* or *xz* or *yz* or *box*
*x*, *y*, *z* args = style value(s)
style = *final* or *delta* or *scale* or *vel* or *erate* or *trate* or *volume* or *wiggle* or *variable* or *pressure* or *pressure/mean*
*final* values = lo hi
lo hi = box boundaries at end of run (distance units)
*delta* values = dlo dhi
dlo dhi = change in box boundaries at end of run (distance units)
*scale* values = factor
factor = multiplicative factor for change in box length at end of run
*vel* value = V
V = change box length at this velocity (distance/time units),
effectively an engineering strain rate
*erate* value = R
R = engineering strain rate (1/time units)
*trate* value = R
R = true strain rate (1/time units)
*volume* value = none = adjust this dim to preserve volume of system
*wiggle* values = A Tp
A = amplitude of oscillation (distance units)
Tp = period of oscillation (time units)
*variable* values = v_name1 v_name2
v_name1 = variable with name1 for box length change as function of time
v_name2 = variable with name2 for change rate as function of time
*pressure* values = target gain
target = target pressure (pressure units)
gain = proportional gain constant (1/(time * pressure) or 1/time units)
*pressure/mean* values = target gain
target = target pressure (pressure units)
gain = proportional gain constant (1/(time * pressure) or 1/time units)
NOTE: All other styles are documented by the :doc:`fix deform <fix_deform>` command
*xy*, *xz*, *yz* args = style value
style = *final* or *delta* or *vel* or *erate* or *trate* or *wiggle* or *variable* or *pressure* or *erate/rescale*
*final* value = tilt
tilt = tilt factor at end of run (distance units)
*delta* value = dtilt
dtilt = change in tilt factor at end of run (distance units)
*vel* value = V
V = change tilt factor at this velocity (distance/time units),
effectively an engineering shear strain rate
*erate* value = R
R = engineering shear strain rate (1/time units)
*erate/rescale* value = R
R = engineering shear strain rate (1/time units)
*trate* value = R
R = true shear strain rate (1/time units)
*wiggle* values = A Tp
A = amplitude of oscillation (distance units)
Tp = period of oscillation (time units)
*variable* values = v_name1 v_name2
v_name1 = variable with name1 for tilt change as function of time
v_name2 = variable with name2 for change rate as function of time
*pressure* values = target gain
target = target pressure (pressure units)
gain = proportional gain constant (1/(time * pressure) or 1/time units)
*erate/rescale* value = R
R = engineering shear strain rate (1/time units)
NOTE: All other styles are documented by the :doc:`fix deform <fix_deform>` command
*box* = style value
style = *volume* or *pressure*
@ -49,6 +86,15 @@ Syntax
.. parsed-literal::
*remap* value = *x* or *v* or *none*
x = remap coords of atoms in group into deforming box
v = remap velocities of atoms in group when they cross periodic boundaries
none = no remapping of x or v
*flip* value = *yes* or *no*
allow or disallow box flips when it becomes highly skewed
*units* value = *lattice* or *box*
lattice = distances are defined in lattice units
box = distances are defined in simulation box units
*couple* value = *none* or *xyz* or *xy* or *yz* or *xz*
couple pressure values of various dimensions
*vol/balance/p* value = *yes* or *no*
@ -57,7 +103,6 @@ Syntax
rate = maximum strain rate for pressure control
*normalize/pressure* value = *yes* or *no*
Modifies pressure controls such that the deviation in pressure is normalized by the target pressure
NOTE: All other keywords are documented by the :doc:`fix deform <fix_deform>` command
Examples
""""""""
@ -79,10 +124,26 @@ pressure-based controls implemented by this command.
All arguments described on the :doc:`fix deform <fix_deform>` doc page
also apply to this fix unless otherwise noted below. The rest of this
doc page explains the arguments specific to this fix. Note that a
page explains the arguments specific to this fix only. Note that a
simulation can define only a single deformation command: fix deform or
fix deform/pressure.
.. admonition:: Inconsistent trajectories due to image flags
:class: warning
When running long simulations while shearing the box or using a high
shearing rate, it is possible that the image flags used for storing
unwrapped atom positions will "wrap around". When LAMMPS is compiled
with the default settings, case image flags are limited to a range of
:math:`-512 \le i \le 511`, which will overflow when atoms starting
at zero image flag value have passed through a periodic box dimension
more than 512 times.
Changing the :ref:`size of LAMMPS integer types <size>` to the
"bigbig" setting can make this overflow much less likely, since it
increases the image flag value range to :math:`- 1,048,576 \le i \le
1\,048\,575`
----------
For the *x*, *y*, and *z* parameters, this is the meaning of the

39
doc/src/fix_indent.rst
View File

@ -68,10 +68,10 @@ material or as an obstacle in a flow. Alternatively, it can be used as a
constraining wall around a simulation; see the discussion of the
*side* keyword below.
The *gstyle* geometry of the indenter can either be a sphere, a
cylinder, a cone, or a plane.
The *gstyle* keyword selects the geometry of the indenter and it can
either have the value of *sphere*, *cylinder*, *cone*, or *plane*\ .
A spherical indenter exerts a force of magnitude
A spherical indenter (*gstyle* = *sphere*) exerts a force of magnitude
.. math::
@ -82,13 +82,16 @@ distance from the atom to the center of the indenter, and *R* is the
radius of the indenter. The force is repulsive and F(r) = 0 for *r* >
*R*\ .
A cylindrical indenter exerts the same force, except that *r* is the
distance from the atom to the center axis of the cylinder. The
cylinder extends infinitely along its axis.
A cylindrical indenter (*gstyle* = *cylinder*) follows the same formula
for the force as a sphere, except that *r* is defined the distance
from the atom to the center axis of the cylinder. The cylinder extends
infinitely along its axis.
A conical indenter is similar to a cylindrical indenter except that it
has a finite length (between *lo* and *hi*), and that two different
radii (one at each end, *radlo* and *radhi*) can be defined.
.. versionadded:: 17April2024
A conical indenter (*gstyle* = *cone*) is similar to a cylindrical indenter
except that it has a finite length (between *lo* and *hi*), and that two
different radii (one at each end, *radlo* and *radhi*) can be defined.
Spherical, cylindrical, and conical indenters account for periodic
boundaries in two ways. First, the center point of a spherical
@ -101,15 +104,15 @@ or axis accounts for periodic boundaries. Both of these mean that an
indenter can effectively move through and straddle one or more
periodic boundaries.
A planar indenter is really an axis-aligned infinite-extent wall
exerting the same force on atoms in the system, where *R* is the
position of the plane and *r-R* is the distance from the plane. If
the *side* parameter of the plane is specified as *lo* then it will
indent from the lo end of the simulation box, meaning that atoms with
a coordinate less than the plane's current position will be pushed
towards the hi end of the box and atoms with a coordinate higher than
the plane's current position will feel no force. Vice versa if *side*
is specified as *hi*\ .
A planar indenter (*gstyle* = *plane*) behaves like an axis-aligned
infinite-extent wall with the same force expression on atoms in the
system as before, but where *R* is the position of the plane and *r-R*
is the distance of an from the plane. If the *side* parameter of the
plane is specified as *lo* then it will indent from the lo end of the
simulation box, meaning that atoms with a coordinate less than the
plane's current position will be pushed towards the hi end of the box
and atoms with a coordinate higher than the plane's current position
will feel no force. Vice versa if *side* is specified as *hi*\ .
Any of the 4 quantities defining a spherical indenter's geometry can
be specified as an equal-style :doc:`variable <variable>`, namely *x*,

26
doc/src/fix_store_force.rst
View File

@ -23,11 +23,12 @@ Examples
Description
"""""""""""
Store the forces on atoms in the group at the point during each
timestep when the fix is invoked, as described below. This is useful
for storing forces before constraints or other boundary conditions are
computed which modify the forces, so that unmodified forces can be
:doc:`written to a dump file <dump>` or accessed by other :doc:`output commands <Howto_output>` that use per-atom quantities.
Store the forces on atoms in the group at the point during each timestep
when the fix is invoked, as described below. This is useful for storing
forces before constraints or other boundary conditions are computed
which modify the forces, so that unmodified forces can be :doc:`written
to a dump file <dump>` or accessed by other :doc:`output commands
<Howto_output>` that use per-atom quantities.
This fix is invoked at the point in the velocity-Verlet timestepping
immediately after :doc:`pair <pair_style>`, :doc:`bond <bond_style>`,
@ -36,12 +37,13 @@ immediately after :doc:`pair <pair_style>`, :doc:`bond <bond_style>`,
forces have been calculated. It is the point in the timestep when
various fixes that compute constraint forces are calculated and
potentially modify the force on each atom. Examples of such fixes are
:doc:`fix shake <fix_shake>`, :doc:`fix wall <fix_wall>`, and :doc:`fix indent <fix_indent>`.
:doc:`fix shake <fix_shake>`, :doc:`fix wall <fix_wall>`, and :doc:`fix
indent <fix_indent>`.
.. note::
The order in which various fixes are applied which operate at
the same point during the timestep, is the same as the order they are
The order in which various fixes are applied which operate at the
same point during the timestep, is the same as the order they are
specified in the input script. Thus normally, if you want to store
per-atom forces due to force field interactions, before constraints
are applied, you should list this fix first within that set of fixes,
@ -52,8 +54,9 @@ potentially modify the force on each atom. Examples of such fixes are
Restart, fix_modify, output, run start/stop, minimize info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
No information about this fix is written to :doc:`binary restart files <restart>`. None of the :doc:`fix_modify <fix_modify>` options
are relevant to this fix.
No information about this fix is written to :doc:`binary restart files
<restart>`. None of the :doc:`fix_modify <fix_modify>` options are
relevant to this fix.
This fix produces a per-atom array which can be accessed by various
:doc:`output commands <Howto_output>`. The number of columns for each
@ -61,7 +64,8 @@ atom is 3, and the columns store the x,y,z forces on each atom. The
per-atom values be accessed on any timestep.
No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during :doc:`energy minimization <minimize>`.
the :doc:`run <run>` command. This fix is not invoked during
:doc:`energy minimization <minimize>`.
Restrictions
""""""""""""

27
doc/src/pair_coul.rst
View File

@ -2,6 +2,8 @@
.. index:: pair_style coul/cut/gpu
.. index:: pair_style coul/cut/kk
.. index:: pair_style coul/cut/omp
.. index:: pair_style coul/cut/global
.. index:: pair_style coul/cut/global/omp
.. index:: pair_style coul/debye
.. index:: pair_style coul/debye/gpu
.. index:: pair_style coul/debye/kk
@ -11,8 +13,6 @@
.. index:: pair_style coul/dsf/kk
.. index:: pair_style coul/dsf/omp
.. index:: pair_style coul/exclude
.. index:: pair_style coul/cut/global
.. index:: pair_style coul/cut/global/omp
.. index:: pair_style coul/long
.. index:: pair_style coul/long/omp
.. index:: pair_style coul/long/kk
@ -33,6 +33,11 @@ pair_style coul/cut command
Accelerator Variants: *coul/cut/gpu*, *coul/cut/kk*, *coul/cut/omp*
pair_style coul/cut/global command
==================================
Accelerator Variants: *coul/cut/omp*
pair_style coul/debye command
=============================
@ -46,11 +51,6 @@ Accelerator Variants: *coul/dsf/gpu*, *coul/dsf/kk*, *coul/dsf/omp*
pair_style coul/exclude command
===============================
pair_style coul/cut/global command
==================================
Accelerator Variants: *coul/cut/omp*
pair_style coul/long command
============================
@ -79,16 +79,17 @@ pair_style tip4p/long command
Accelerator Variants: *tip4p/long/omp*
Syntax
""""""
.. code-block:: LAMMPS
pair_style coul/cut cutoff
pair_style coul/cut/global cutoff
pair_style coul/debye kappa cutoff
pair_style coul/dsf alpha cutoff
pair_style coul/exclude cutoff
pair_style coul/cut/global cutoff
pair_style coul/long cutoff
pair_style coul/wolf alpha cutoff
pair_style coul/streitz cutoff keyword alpha
@ -152,6 +153,11 @@ the 2 atoms, and :math:`\epsilon` is the dielectric constant which can be set
by the :doc:`dielectric <dielectric>` command. The cutoff :math:`r_c` truncates
the interaction distance.
Pair style *coul/cut/global* computes the same Coulombic interactions
as style *coul/cut* except that it allows only a single global cutoff
and thus makes it compatible for use in combination with long-range
coulomb styles in :doc:`hybrid pair styles <pair_hybrid>`.
----------
Style *coul/debye* adds an additional exp() damping factor to the
@ -262,11 +268,6 @@ Streitz-Mintmire parameterization for the material being modeled.
----------
Pair style *coul/cut/global* computes the same Coulombic interactions
as style *coul/cut* except that it allows only a single global cutoff
and thus makes it compatible for use in combination with long-range
coulomb styles in :doc:`hybrid pair styles <pair_hybrid>`.
Pair style *coul/exclude* computes Coulombic interactions like *coul/cut*
but **only** applies them to excluded pairs using a scaling factor
of :math:`\gamma - 1.0` with :math:`\gamma` being the factor assigned

4
doc/utils/sphinx-config/conf.py.in
View File

@ -41,7 +41,7 @@ sys.path.append(os.path.join(LAMMPS_DOC_DIR, 'utils', 'sphinx-config', '_themes'
# -- General configuration ------------------------------------------------
# If your documentation needs a minimal Sphinx version, state it here.
needs_sphinx = '5.2.0'
needs_sphinx = '5.3.0'
# Add any Sphinx extension module names here, as strings. They can be
# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom
@ -69,7 +69,7 @@ images_config = {
templates_path = ['_templates']
# The suffix of source filenames.
source_suffix = '.rst'
source_suffix = {'.rst': 'restructuredtext'}
# The encoding of source files.
#source_encoding = 'utf-8-sig'

4
lib/qmmm/Makefile.gfortran-cmake
View File

@ -46,8 +46,8 @@ QELIBS += -lgfortran -lmpi_mpifh
# part 3: add-on libraries and main library for LAMMPS
sinclude ../../src/Makefile.package
LAMMPSFLAGS = $(shell pkgconf liblammps --cflags)
LAMMPSLIB = $(shell pkgconf liblammps --libs)
LAMMPSFLAGS = $(shell pkg-config --cflags liblammps)
LAMMPSLIB = $(shell pkg-config --libs liblammps)
# part 4: local QM/MM library and progams
SRC=pwqmmm.c libqmmm.c

2
lib/qmmm/README
View File

@ -101,7 +101,7 @@ Makefile.gfortran-cmake and make adjustments to the makefile variables
according to the comments in the file. You probably need to adjust
the QETOPDIR variable to point to the location of your QE
compilation/installation.
Please also check that the command "pkgconf liblammps --libs" works.
Please also check that the command "pkg-config --libs liblammps" works.
Then you should be able to compile the QM/MM executable with:
make -f Makefile.gfortran-cmake pwqmmm.x

7
src/PYTHON/fix_python_invoke.cpp
View File

@ -105,6 +105,13 @@ void FixPythonInvoke::end_of_step()
/* ---------------------------------------------------------------------- */
void FixPythonInvoke::setup(int vflag)
{
if (selected_callback == POST_FORCE) post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixPythonInvoke::post_force(int vflag)
{
if (update->ntimestep % nevery != 0) return;

1
src/PYTHON/fix_python_invoke.h
View File

@ -30,6 +30,7 @@ class FixPythonInvoke : public Fix {
FixPythonInvoke(class LAMMPS *, int, char **);
~FixPythonInvoke() override;
int setmask() override;
void setup(int) override;
void end_of_step() override;
void post_force(int) override;

6
src/REAXFF/fix_reaxff_bonds.cpp
View File

@ -44,6 +44,7 @@ FixReaxFFBonds::FixReaxFFBonds(LAMMPS *lmp, int narg, char **arg) :
ntypes = atom->ntypes;
nmax = atom->nmax;
compressed = 0;
first_flag = true;
nevery = utils::inumeric(FLERR,arg[3],false,lmp);
@ -94,7 +95,10 @@ int FixReaxFFBonds::setmask()
void FixReaxFFBonds::setup(int /*vflag*/)
{
end_of_step();
// only print output during setup() at the very beginning
// to avoid duplicate outputs when using multiple run statements
if (first_flag) end_of_step();
first_flag = false;
}
/* ---------------------------------------------------------------------- */

2
src/REAXFF/fix_reaxff_bonds.h
View File

@ -40,6 +40,7 @@ class FixReaxFFBonds : public Fix {
tagint **neighid;
double **abo;
FILE *fp;
bool first_flag;
void allocate();
void destroy();
@ -50,7 +51,6 @@ class FixReaxFFBonds : public Fix {
int nint(const double &);
double memory_usage() override;
bigint nvalid, nextvalid();
struct _reax_list *lists;
class PairReaxFF *reaxff;
class NeighList *list;

3
src/finish.cpp
View File

@ -62,7 +62,8 @@ Finish::Finish(LAMMPS *lmp) : Pointers(lmp) {}
void Finish::end(int flag)
{
int i,nneigh,nneighfull;
int i;
bigint nneigh,nneighfull;
int histo[10];
int minflag,prdflag,tadflag,hyperflag;
int timeflag,fftflag,histoflag,neighflag;

8
src/fix_indent.cpp
View File

@ -61,6 +61,7 @@ FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) :
// read geometry of indenter and optional args
istyle = NONE;
int iarg = geometry(narg - 4, &arg[4]) + 4;
options(narg - iarg, &arg[iarg]);
@ -474,14 +475,12 @@ int FixIndent::geometry(int narg, char **arg)
{
if (narg < 0) utils::missing_cmd_args(FLERR, "fix indent", error);
istyle = NONE;
xstr = ystr = zstr = rstr = pstr = nullptr;
xvalue = yvalue = zvalue = rvalue = pvalue = 0.0;
// sphere
if (strcmp(arg[0], "sphere") == 0) {
if (istyle != NONE) error->all(FLERR, "Fix indent requires a single geometry keyword");
if (5 > narg) utils::missing_cmd_args(FLERR, "fix indent sphere", error);
if (utils::strmatch(arg[1], "^v_")) {
@ -508,7 +507,6 @@ int FixIndent::geometry(int narg, char **arg)
// cylinder
if (strcmp(arg[0], "cylinder") == 0) {
if (istyle != NONE) error->all(FLERR, "Fix indent requires a single geometry keyword");
if (5 > narg) utils::missing_cmd_args(FLERR, "fix indent cylinder", error);
if (strcmp(arg[1], "x") == 0) {
@ -556,7 +554,6 @@ int FixIndent::geometry(int narg, char **arg)
// cone
if (strcmp(arg[0], "cone") == 0) {
if (istyle != NONE) error->all(FLERR, "Fix indent requires a single geometry keyword");
if (8 > narg) utils::missing_cmd_args(FLERR, "fix indent cone", error);
if (strcmp(arg[1], "x") == 0) {
@ -619,7 +616,6 @@ int FixIndent::geometry(int narg, char **arg)
// plane
if (strcmp(arg[0], "plane") == 0) {
if (istyle != NONE) error->all(FLERR, "Fix indent requires a single geometry keyword");
if (4 > narg) utils::missing_cmd_args(FLERR, "fix indent plane", error);
if (strcmp(arg[1], "x") == 0)
cdim = 0;
@ -647,7 +643,7 @@ int FixIndent::geometry(int narg, char **arg)
// invalid istyle arg
error->all(FLERR, "Unknown fix indent argument: {}", arg[0]);
error->all(FLERR, "Unknown fix indent geometry: {}", arg[0]);
return 0;
}

6
src/main.cpp
View File

@ -19,6 +19,7 @@
#include <cstdlib>
#include <mpi.h>
#include <new>
#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
#include <fenv.h>
@ -89,6 +90,11 @@ int main(int argc, char **argv)
finalize();
MPI_Abort(MPI_COMM_WORLD, 1);
exit(1);
} catch (std::bad_alloc &ae) {
fprintf(stderr, "C++ memory allocation failed: %s\n", ae.what());
finalize();
MPI_Abort(MPI_COMM_WORLD, 1);
exit(1);
} catch (std::exception &e) {
fprintf(stderr, "Exception: %s\n", e.what());
finalize();

28
src/molecule.cpp
View File

@ -447,30 +447,30 @@ void Molecule::read(int flag)
int nmatch = values.count();
int nwant = 0;
if (values.contains("atoms")) {
if (values.matches("^\\s*\\d+\\s+atoms")) {
natoms = values.next_int();
nwant = 2;
} else if (values.contains("bonds")) {
} else if (values.matches("^\\s*\\d+\\s+bonds")) {
nbonds = values.next_int();
nwant = 2;
} else if (values.contains("angles")) {
} else if (values.matches("^\\s*\\d+\\s+angles")) {
nangles = values.next_int();
nwant = 2;
} else if (values.contains("dihedrals")) {
} else if (values.matches("^\\s*\\d+\\s+dihedrals")) {
ndihedrals = values.next_int();
nwant = 2;
} else if (values.contains("impropers")) {
} else if (values.matches("^\\s*\\d+\\s+impropers")) {
nimpropers = values.next_int();
nwant = 2;
} else if (values.contains("fragments")) {
} else if (values.matches("^\\s*\\d+\\s+fragments")) {
nfragments = values.next_int();
nwant = 2;
} else if (values.contains("mass")) {
} else if (values.matches("^\\s*\\f+\\s+mass")) {
massflag = 1;
masstotal = values.next_double();
nwant = 2;
masstotal *= sizescale * sizescale * sizescale;
} else if (values.contains("com")) {
} else if (values.matches("^\\s*\\f+\\s+\\f+\\s+\\f+\\s+com")) {
comflag = 1;
com[0] = values.next_double();
com[1] = values.next_double();
@ -480,8 +480,8 @@ void Molecule::read(int flag)
com[1] *= sizescale;
com[2] *= sizescale;
if (domain->dimension == 2 && com[2] != 0.0)
error->all(FLERR, "Molecule file z center-of-mass must be 0.0 for 2d");
} else if (values.contains("inertia")) {
error->all(FLERR, "Molecule file z center-of-mass must be 0.0 for 2d systems");
} else if (values.matches("^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+inertia")) {
inertiaflag = 1;
itensor[0] = values.next_double();
itensor[1] = values.next_double();
@ -497,7 +497,7 @@ void Molecule::read(int flag)
itensor[3] *= scale5;
itensor[4] *= scale5;
itensor[5] *= scale5;
} else if (values.contains("body")) {
} else if (values.matches("^\\s*\\d+\\s+\\f+\\s+body")) {
bodyflag = 1;
avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
if (!avec_body) error->all(FLERR, "Molecule file requires atom style body");
@ -506,10 +506,8 @@ void Molecule::read(int flag)
nwant = 3;
} else {
// unknown header keyword
if (utils::strmatch(text, "^\\d+\\s+\\S+")) {
values.next_int();
auto keyword = values.next_string();
error->one(FLERR, "Invalid header keyword: {}", keyword);
if (values.matches("^\\s*\\f+\\s+\\S+")) {
error->one(FLERR, "Unknown keyword or incorrectly formatted header line: {}", line);
} else
break;
}

6
src/my_page.h
View File

@ -29,8 +29,8 @@ struct HyperOneCoeff {
template <class T> class MyPage {
public:
int ndatum; // total # of stored datums
int nchunk; // total # of stored chunks
bigint ndatum; // total # of stored datums
int nchunk; // total # of stored chunks
MyPage();
virtual ~MyPage();
@ -105,7 +105,7 @@ template <class T> class MyPage {
// 1 = chunk size exceeded maxchunk
// 2 = memory allocation error
#if defined(_OPENMP)
char pad[64]; // to avoid false sharing with multi-threading
char pad[64]; // to avoid false sharing with multi-threading
#endif
void allocate();
void deallocate();

6
src/my_pool_chunk.h
View File

@ -14,12 +14,14 @@
#ifndef LAMMPS_MY_POOL_CHUNK_H
#define LAMMPS_MY_POOL_CHUNK_H
#include "lmptype.h"
namespace LAMMPS_NS {
template <class T> class MyPoolChunk {
public:
int ndatum; // total # of stored datums
int nchunk; // total # of stored chunks
bigint ndatum; // total # of stored datums
int nchunk; // total # of stored chunks
MyPoolChunk(int user_minchunk = 1, int user_maxchunk = 1, int user_nbin = 1,
int user_chunkperpage = 1024, int user_pagedelta = 1);

32
src/tokenizer.cpp
View File

@ -99,6 +99,8 @@ void Tokenizer::reset()
}
/*! Search the text to be processed for a sub-string.
*
* This method does a generic sub-string match.
*
* \param str string to be searched for
* \return true if string was found, false if not */
@ -107,6 +109,20 @@ bool Tokenizer::contains(const std::string &str) const
return text.find(str) != std::string::npos;
}
/*! Search the text to be processed for regular expression match.
*
\verbatim embed:rst
This method matches the current string against a regular expression using
the :cpp:func:`utils::strmatch() <LAMMPS_NS::utils::strmatch>` function.
\endverbatim
*
* \param str regular expression to be matched against
* \return true if string was found, false if not */
bool Tokenizer::matches(const std::string &str) const
{
return utils::strmatch(text, str);
}
/*! Skip over a given number of tokens
*
* \param n number of tokens to skip over */
@ -233,6 +249,8 @@ bool ValueTokenizer::has_next() const
}
/*! Search the text to be processed for a sub-string.
*
* This method does a generic sub-string match.
*
* \param value string with value to be searched for
* \return true if string was found, false if not */
@ -241,6 +259,20 @@ bool ValueTokenizer::contains(const std::string &value) const
return tokens.contains(value);
}
/*! Search the text to be processed for regular expression match.
*
\verbatim embed:rst
This method matches the current string against a regular expression using
the :cpp:func:`utils::strmatch() <LAMMPS_NS::utils::strmatch>` function.
\endverbatim
*
* \param str regular expression to be matched against
* \return true if string was found, false if not */
bool ValueTokenizer::matches(const std::string &str) const
{
return tokens.matches(str);
}
/*! Retrieve next token
*
* \return string with next token */

2
src/tokenizer.h
View File

@ -46,6 +46,7 @@ class Tokenizer {
void skip(int n = 1);
bool has_next() const;
bool contains(const std::string &str) const;
bool matches(const std::string &str) const;
std::string next();
size_t count();
@ -119,6 +120,7 @@ class ValueTokenizer {
bool has_next() const;
bool contains(const std::string &value) const;
bool matches(const std::string &str) const;
void skip(int ntokens = 1);
size_t count();

54
tools/lammps-gui/CMakeLists.txt
View File

@ -1,6 +1,6 @@
cmake_minimum_required(VERSION 3.16)
project(lammps-gui VERSION 1.5.11 LANGUAGES CXX)
project(lammps-gui VERSION 1.5.12 LANGUAGES CXX)
set(CMAKE_AUTOUIC ON)
set(CMAKE_AUTOMOC ON)
@ -207,30 +207,34 @@ if(APPLE)
)
# additional targets to populate the bundle tree and create the .dmg image file
set(APP_CONTENTS ${CMAKE_BINARY_DIR}/lammps-gui.app/Contents)
add_custom_target(complete-bundle
${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/bin
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/lmp ${APP_CONTENTS}/bin/
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/msi2lmp ${APP_CONTENTS}/bin/
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/binary2txt ${APP_CONTENTS}/bin/
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/stl_bin2txt ${APP_CONTENTS}/bin/
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/phana ${APP_CONTENTS}/bin/
COMMAND ${CMAKE_COMMAND} -E create_symlink ../MacOS/lammps-gui ${APP_CONTENTS}/bin/lammps-gui
COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/Resources
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/README.macos ${APP_CONTENTS}/Resources/README.txt
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/lammps.icns ${APP_CONTENTS}/Resources
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/LAMMPS_DMG_Background.png ${APP_CONTENTS}/Resources
COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps
COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps/man/man1
COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/potentials ${APP_CONTENTS}/share/lammps/potentials
COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/bench ${APP_CONTENTS}/share/lammps/bench
COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/tools/msi2lmp/frc_files ${APP_CONTENTS}/share/lammps/frc_files
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/doc/lammps.1 ${APP_CONTENTS}/share/lammps/man/man1/
COMMAND ${CMAKE_COMMAND} -E create_symlink lammps.1 ${APP_CONTENTS}/share/lammps/man/man1/lmp.1
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/doc/msi2lmp.1 ${APP_CONTENTS}/share/lammps/man/man1
DEPENDS lammps-gui lammps lmp binary2txt stl_bin2txt msi2lmp phana
COMMENT "Copying additional files into macOS app bundle tree"
WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
)
if(BUILD_TOOLS)
add_custom_target(complete-bundle
${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/bin
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/lmp ${APP_CONTENTS}/bin/
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/msi2lmp ${APP_CONTENTS}/bin/
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/binary2txt ${APP_CONTENTS}/bin/
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/stl_bin2txt ${APP_CONTENTS}/bin/
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/phana ${APP_CONTENTS}/bin/
COMMAND ${CMAKE_COMMAND} -E create_symlink ../MacOS/lammps-gui ${APP_CONTENTS}/bin/lammps-gui
COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/Resources
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/README.macos ${APP_CONTENTS}/Resources/README.txt
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/lammps.icns ${APP_CONTENTS}/Resources
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/cmake/packaging/LAMMPS_DMG_Background.png ${APP_CONTENTS}/Resources
COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps
COMMAND ${CMAKE_COMMAND} -E make_directory ${APP_CONTENTS}/share/lammps/man/man1
COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/potentials ${APP_CONTENTS}/share/lammps/potentials
COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/bench ${APP_CONTENTS}/share/lammps/bench
COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DIR}/tools/msi2lmp/frc_files ${APP_CONTENTS}/share/lammps/frc_files
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/doc/lammps.1 ${APP_CONTENTS}/share/lammps/man/man1/
COMMAND ${CMAKE_COMMAND} -E create_symlink lammps.1 ${APP_CONTENTS}/share/lammps/man/man1/lmp.1
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_DIR}/doc/msi2lmp.1 ${APP_CONTENTS}/share/lammps/man/man1
DEPENDS lammps-gui lammps lmp binary2txt stl_bin2txt msi2lmp phana
COMMENT "Copying additional files into macOS app bundle tree"
WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
)
else()
message(FATAL_ERROR "Must use -D BUILD_TOOLS=yes for building app bundle")
endif()
if(FFMPEG_EXECUTABLE)
add_custom_target(copy-ffmpeg
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${FFMPEG_EXECUTABLE} ${APP_CONTENTS}/bin/

5
tools/lammps-gui/chartviewer.cpp
View File

@ -138,7 +138,8 @@ void ChartWindow::quit()
void ChartWindow::reset_zoom()
{
int choice = columns->currentData().toInt();
charts[choice]->reset_zoom();
if ((choice >= 0) && (choice < charts.size()))
charts[choice]->reset_zoom();
}
void ChartWindow::stop_run()
@ -253,7 +254,7 @@ void ChartWindow::closeEvent(QCloseEvent *event)
bool ChartWindow::eventFilter(QObject *watched, QEvent *event)
{
if (event->type() == QEvent::ShortcutOverride) {
QKeyEvent *keyEvent = dynamic_cast<QKeyEvent *>(event);
auto *keyEvent = dynamic_cast<QKeyEvent *>(event);
if (!keyEvent) return QWidget::eventFilter(watched, event);
if (keyEvent->modifiers().testFlag(Qt::ControlModifier) && keyEvent->key() == '/') {
stop_run();

31
tools/lammps-gui/codeeditor.cpp
View File

@ -582,7 +582,9 @@ void CodeEditor::keyPressEvent(QKeyEvent *event)
if (line[begin].isSpace()) break;
--begin;
}
if (((cursor.positionInBlock() - begin) > 2) || (line[begin + 1] == '$')) runCompletion();
if (((cursor.positionInBlock() - begin) > 2) ||
((line.length() > begin + 1) && (line[begin + 1] == '$')))
runCompletion();
if (current_comp && current_comp->popup()->isVisible() &&
((cursor.positionInBlock() - begin) < 2)) {
current_comp->popup()->hide();
@ -620,7 +622,7 @@ void CodeEditor::dropEvent(QDropEvent *event)
if (event->mimeData()->hasUrls()) {
event->accept();
auto file = event->mimeData()->urls()[0].toLocalFile();
auto gui = dynamic_cast<LammpsGui *>(parent());
auto *gui = dynamic_cast<LammpsGui *>(parent());
if (gui) {
moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
gui->open_file(file);
@ -687,17 +689,17 @@ void CodeEditor::contextMenuEvent(QContextMenuEvent *event)
auto *menu = createStandardContextMenu();
menu->addSeparator();
if (textCursor().hasSelection()) {
auto action1 = menu->addAction("Comment out selection");
auto *action1 = menu->addAction("Comment out selection");
action1->setIcon(QIcon(":/icons/expand-text.png"));
connect(action1, &QAction::triggered, this, &CodeEditor::comment_selection);
auto action2 = menu->addAction("Uncomment selection");
auto *action2 = menu->addAction("Uncomment selection");
action2->setIcon(QIcon(":/icons/expand-text.png"));
connect(action2, &QAction::triggered, this, &CodeEditor::uncomment_selection);
} else {
auto action1 = menu->addAction("Comment out line");
auto *action1 = menu->addAction("Comment out line");
action1->setIcon(QIcon(":/icons/expand-text.png"));
connect(action1, &QAction::triggered, this, &CodeEditor::comment_line);
auto action2 = menu->addAction("Uncomment line");
auto *action2 = menu->addAction("Uncomment line");
action2->setIcon(QIcon(":/icons/expand-text.png"));
connect(action2, &QAction::triggered, this, &CodeEditor::uncomment_line);
}
@ -705,14 +707,14 @@ void CodeEditor::contextMenuEvent(QContextMenuEvent *event)
// print augmented context menu if an entry was found
if (!help.isEmpty()) {
auto action = menu->addAction(QString("Display available completions for '%1'").arg(help));
auto *action = menu->addAction(QString("Display available completions for '%1'").arg(help));
action->setIcon(QIcon(":/icons/expand-text.png"));
connect(action, &QAction::triggered, this, &CodeEditor::runCompletion);
menu->addSeparator();
}
if (!page.isEmpty()) {
auto action = menu->addAction(QString("Reformat '%1' command").arg(help));
auto *action = menu->addAction(QString("Reformat '%1' command").arg(help));
action->setIcon(QIcon(":/icons/format-indent-less-3.png"));
connect(action, &QAction::triggered, this, &CodeEditor::reformatCurrentLine);
@ -728,13 +730,13 @@ void CodeEditor::contextMenuEvent(QContextMenuEvent *event)
help = words.at(0);
page = words.at(0);
page += ".html";
auto action2 = menu->addAction(QString("View Documentation for '%1'").arg(help));
auto *action2 = menu->addAction(QString("View Documentation for '%1'").arg(help));
action2->setIcon(QIcon(":/icons/system-help.png"));
action2->setData(page);
connect(action2, &QAction::triggered, this, &CodeEditor::open_help);
}
}
auto action = menu->addAction(QString("LAMMPS Manual"));
auto *action = menu->addAction(QString("LAMMPS Manual"));
action->setIcon(QIcon(":/icons/help-browser.png"));
action->setData(QString());
connect(action, &QAction::triggered, this, &CodeEditor::open_help);
@ -1093,11 +1095,12 @@ void CodeEditor::insertCompletedCommand(const QString &completion)
// special characters as part of a word.
auto cursor = textCursor();
auto line = cursor.block().text();
int begin = cursor.positionInBlock();
do {
int begin = qMin(cursor.positionInBlock(), line.length() - 1);
while (begin >= 0) {
if (line[begin].isSpace()) break;
--begin;
} while (begin >= 0);
}
int end = begin + 1;
while (end < line.length()) {
@ -1166,7 +1169,7 @@ void CodeEditor::find_help(QString &page, QString &help)
void CodeEditor::open_help()
{
QAction *act = qobject_cast<QAction *>(sender());
auto *act = qobject_cast<QAction *>(sender());
QDesktopServices::openUrl(
QUrl(QString("https://docs.lammps.org/%1").arg(act->data().toString())));
}

2
tools/lammps-gui/helpers.cpp
View File

@ -21,7 +21,7 @@
// duplicate string, STL version
char *mystrdup(const std::string &text)
{
auto tmp = new char[text.size() + 1];
auto *tmp = new char[text.size() + 1];
memcpy(tmp, text.c_str(), text.size() + 1);
return tmp;
}

22
tools/lammps-gui/imageviewer.cpp
View File

@ -143,7 +143,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
scrollArea->setWidget(imageLabel);
scrollArea->setVisible(false);
QVBoxLayout *mainLayout = new QVBoxLayout;
auto *mainLayout = new QVBoxLayout;
QSettings settings;
@ -223,7 +223,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
combo->addItem(gname);
}
QHBoxLayout *menuLayout = new QHBoxLayout;
auto *menuLayout = new QHBoxLayout;
menuLayout->addWidget(menuBar);
menuLayout->addWidget(renderstatus);
menuLayout->addWidget(new QLabel(" Width: "));
@ -324,7 +324,7 @@ void ImageViewer::reset_view()
void ImageViewer::edit_size()
{
QSpinBox *field = qobject_cast<QSpinBox *>(sender());
auto *field = qobject_cast<QSpinBox *>(sender());
if (field->objectName() == "xsize") {
xsize = field->value();
} else if (field->objectName() == "ysize") {
@ -335,7 +335,7 @@ void ImageViewer::edit_size()
void ImageViewer::toggle_ssao()
{
QPushButton *button = qobject_cast<QPushButton *>(sender());
auto *button = qobject_cast<QPushButton *>(sender());
usessao = !usessao;
button->setChecked(usessao);
createImage();
@ -343,7 +343,7 @@ void ImageViewer::toggle_ssao()
void ImageViewer::toggle_anti()
{
QPushButton *button = qobject_cast<QPushButton *>(sender());
auto *button = qobject_cast<QPushButton *>(sender());
antialias = !antialias;
button->setChecked(antialias);
createImage();
@ -351,7 +351,7 @@ void ImageViewer::toggle_anti()
void ImageViewer::toggle_vdw()
{
QPushButton *button = qobject_cast<QPushButton *>(sender());
auto *button = qobject_cast<QPushButton *>(sender());
if (vdwfactor > 1.0)
vdwfactor = 0.5;
else
@ -362,7 +362,7 @@ void ImageViewer::toggle_vdw()
void ImageViewer::toggle_box()
{
QPushButton *button = qobject_cast<QPushButton *>(sender());
auto *button = qobject_cast<QPushButton *>(sender());
showbox = !showbox;
button->setChecked(showbox);
createImage();
@ -370,7 +370,7 @@ void ImageViewer::toggle_box()
void ImageViewer::toggle_axes()
{
QPushButton *button = qobject_cast<QPushButton *>(sender());
auto *button = qobject_cast<QPushButton *>(sender());
showaxes = !showaxes;
button->setChecked(showaxes);
createImage();
@ -420,14 +420,14 @@ void ImageViewer::do_rot_up()
void ImageViewer::change_group(int)
{
QComboBox *box = findChild<QComboBox *>("group");
auto *box = findChild<QComboBox *>("group");
if (box) group = box->currentText();
createImage();
}
void ImageViewer::createImage()
{
QLabel *renderstatus = findChild<QLabel *>("renderstatus");
auto *renderstatus = findChild<QLabel *>("renderstatus");
if (renderstatus) renderstatus->setEnabled(true);
repaint();
@ -443,7 +443,7 @@ void ImageViewer::createImage()
// determine elements from masses and set their covalent radii
int ntypes = lammps->extract_setting("ntypes");
int nbondtypes = lammps->extract_setting("nbondtypes");
double *masses = (double *)lammps->extract_atom("mass");
auto *masses = (double *)lammps->extract_atom("mass");
QString units = (const char *)lammps->extract_global("units");
QString elements = "element ";
QString adiams;

18
tools/lammps-gui/lammpsgui.cpp
View File

@ -300,14 +300,14 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
const char *varstyles[] = {"delete", "atomfile", "file", "format", "getenv", "index",
"internal", "loop", "python", "string", "timer", "uloop",
"universe", "world", "equal", "vector", "atom"};
for (const auto var : varstyles)
for (const auto *const var : varstyles)
style_list << var;
style_list.sort();
ui->textEdit->setVariableList(style_list);
style_list.clear();
const char *unitstyles[] = {"lj", "real", "metal", "si", "cgs", "electron", "micro", "nano"};
for (const auto unit : unitstyles)
for (const auto *const unit : unitstyles)
style_list << unit;
style_list.sort();
ui->textEdit->setUnitsList(style_list);
@ -392,14 +392,14 @@ void LammpsGui::open()
void LammpsGui::open_recent()
{
QAction *act = qobject_cast<QAction *>(sender());
auto *act = qobject_cast<QAction *>(sender());
if (act) open_file(act->data().toString());
}
void LammpsGui::start_exe()
{
if (!lammps.extract_setting("box_exists")) return;
QAction *act = qobject_cast<QAction *>(sender());
auto *act = qobject_cast<QAction *>(sender());
if (act) {
auto exe = act->data().toString();
QString datacmd = "write_data '";
@ -811,8 +811,8 @@ void LammpsGui::logupdate()
step = (int)*(int64_t *)ptr;
}
// extract cached thermo data
if (chartwindow) {
// extract cached thermo data when LAMMPS is executing a minimize or run command
if (chartwindow && lammps.is_running()) {
// thermo data is not yet valid during setup
void *ptr = lammps.last_thermo("setup", 0);
if (ptr && *(int *)ptr) return;
@ -1052,7 +1052,7 @@ void LammpsGui::do_run(bool use_buffer)
logwindow->document()->setDefaultFont(text_font);
logwindow->setLineWrapMode(LogWindow::NoWrap);
logwindow->setMinimumSize(400, 300);
QShortcut *shortcut = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_W), logwindow);
auto *shortcut = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_W), logwindow);
QObject::connect(shortcut, &QShortcut::activated, logwindow, &LogWindow::close);
shortcut = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_Slash), logwindow);
QObject::connect(shortcut, &QShortcut::activated, this, &LammpsGui::stop_run);
@ -1088,7 +1088,7 @@ void LammpsGui::do_run(bool use_buffer)
logupdater = new QTimer(this);
connect(logupdater, &QTimer::timeout, this, &LammpsGui::logupdate);
logupdater->start(settings.value("updfreq", "100").toInt());
logupdater->start(settings.value("updfreq", "10").toInt());
}
void LammpsGui::render_image()
@ -1244,7 +1244,7 @@ void LammpsGui::about()
msg.setFont(font);
auto *minwidth = new QSpacerItem(700, 0, QSizePolicy::Minimum, QSizePolicy::Expanding);
QGridLayout *layout = (QGridLayout *)msg.layout();
auto *layout = (QGridLayout *)msg.layout();
layout->addItem(minwidth, layout->rowCount(), 0, 1, layout->columnCount());
msg.exec();

6
tools/lammps-gui/logwindow.cpp
View File

@ -35,7 +35,7 @@ LogWindow::LogWindow(const QString &_filename, QWidget *parent) :
QSettings settings;
resize(settings.value("logx", 500).toInt(), settings.value("logy", 320).toInt());
auto action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_S), this);
auto *action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_S), this);
connect(action, &QShortcut::activated, this, &LogWindow::save_as);
action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_Q), this);
connect(action, &QShortcut::activated, this, &LogWindow::quit);
@ -99,7 +99,7 @@ void LogWindow::contextMenuEvent(QContextMenuEvent *event)
// show augmented context menu
auto *menu = createStandardContextMenu();
menu->addSeparator();
auto action = menu->addAction(QString("Save Log to File ..."));
auto *action = menu->addAction(QString("Save Log to File ..."));
action->setIcon(QIcon(":/icons/document-save-as.png"));
action->setShortcut(QKeySequence(Qt::CTRL | Qt::Key_S));
connect(action, &QAction::triggered, this, &LogWindow::save_as);
@ -114,7 +114,7 @@ void LogWindow::contextMenuEvent(QContextMenuEvent *event)
bool LogWindow::eventFilter(QObject *watched, QEvent *event)
{
if (event->type() == QEvent::ShortcutOverride) {
QKeyEvent *keyEvent = dynamic_cast<QKeyEvent *>(event);
auto *keyEvent = dynamic_cast<QKeyEvent *>(event);
if (!keyEvent) return QWidget::eventFilter(watched, event);
if (keyEvent->modifiers().testFlag(Qt::ControlModifier) && keyEvent->key() == '/') {
stop_run();

28
tools/lammps-gui/preferences.cpp
View File

@ -93,25 +93,25 @@ void Preferences::accept()
// store selected accelerator
QList<QRadioButton *> allButtons = tabWidget->findChildren<QRadioButton *>();
for (int i = 0; i < allButtons.size(); ++i) {
if (allButtons[i]->isChecked()) {
if (allButtons[i]->objectName() == "none")
for (auto & allButton : allButtons) {
if (allButton->isChecked()) {
if (allButton->objectName() == "none")
settings->setValue("accelerator", QString::number(AcceleratorTab::None));
if (allButtons[i]->objectName() == "opt")
if (allButton->objectName() == "opt")
settings->setValue("accelerator", QString::number(AcceleratorTab::Opt));
if (allButtons[i]->objectName() == "openmp")
if (allButton->objectName() == "openmp")
settings->setValue("accelerator", QString::number(AcceleratorTab::OpenMP));
if (allButtons[i]->objectName() == "intel")
if (allButton->objectName() == "intel")
settings->setValue("accelerator", QString::number(AcceleratorTab::Intel));
if (allButtons[i]->objectName() == "kokkos")
if (allButton->objectName() == "kokkos")
settings->setValue("accelerator", QString::number(AcceleratorTab::Kokkos));
if (allButtons[i]->objectName() == "gpu")
if (allButton->objectName() == "gpu")
settings->setValue("accelerator", QString::number(AcceleratorTab::Gpu));
}
}
// store number of threads, reset to 1 for "None" and "Opt" settings
QLineEdit *field = tabWidget->findChild<QLineEdit *>("nthreads");
auto *field = tabWidget->findChild<QLineEdit *>("nthreads");
if (field) {
int accel = settings->value("accelerator", AcceleratorTab::None).toInt();
if ((accel == AcceleratorTab::None) || (accel == AcceleratorTab::Opt))
@ -132,7 +132,7 @@ void Preferences::accept()
field = tabWidget->findChild<QLineEdit *>("zoom");
if (field)
if (field->hasAcceptableInput()) settings->setValue("zoom", field->text());
QCheckBox *box = tabWidget->findChild<QCheckBox *>("anti");
auto *box = tabWidget->findChild<QCheckBox *>("anti");
if (box) settings->setValue("antialias", box->isChecked());
box = tabWidget->findChild<QCheckBox *>("ssao");
if (box) settings->setValue("ssao", box->isChecked());
@ -142,7 +142,7 @@ void Preferences::accept()
if (box) settings->setValue("axes", box->isChecked());
box = tabWidget->findChild<QCheckBox *>("vdwstyle");
if (box) settings->setValue("vdwstyle", box->isChecked());
QComboBox *combo = tabWidget->findChild<QComboBox *>("background");
auto *combo = tabWidget->findChild<QComboBox *>("background");
if (combo) settings->setValue("background", combo->currentText());
combo = tabWidget->findChild<QComboBox *>("boxcolor");
if (combo) settings->setValue("boxcolor", combo->currentText());
@ -166,7 +166,7 @@ void Preferences::accept()
box = tabWidget->findChild<QCheckBox *>("viewslide");
if (box) settings->setValue("viewslide", box->isChecked());
auto spin = tabWidget->findChild<QSpinBox *>("updfreq");
auto *spin = tabWidget->findChild<QSpinBox *>("updfreq");
if (spin) settings->setValue("updfreq", spin->value());
if (need_relaunch) {
@ -260,7 +260,7 @@ GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *pa
auto *freqval = new QSpinBox;
freqval->setRange(1, 1000);
freqval->setStepType(QAbstractSpinBox::AdaptiveDecimalStepType);
freqval->setValue(settings->value("updfreq", "100").toInt());
freqval->setValue(settings->value("updfreq", "10").toInt());
freqval->setObjectName("updfreq");
freqlayout->addWidget(freqlabel);
freqlayout->addWidget(freqval);
@ -324,7 +324,7 @@ void GeneralTab::newtextfont()
void GeneralTab::pluginpath()
{
QLineEdit *field = findChild<QLineEdit *>("pluginedit");
auto *field = findChild<QLineEdit *>("pluginedit");
QString pluginfile =
QFileDialog::getOpenFileName(this, "Select Shared LAMMPS Library to Load", field->text(),
"Shared Objects (*.so *.dll *.dylib)");

4
tools/lammps-gui/slideshow.cpp
View File

@ -281,7 +281,7 @@ void SlideShow::play()
}
// reset push button state. use findChild() if not triggered from button.
QPushButton *button = qobject_cast<QPushButton *>(sender());
auto *button = qobject_cast<QPushButton *>(sender());
if (!button) button = findChild<QPushButton *>("play");
if (button) button->setChecked(playtimer);
}
@ -315,7 +315,7 @@ void SlideShow::prev()
void SlideShow::loop()
{
QPushButton *button = qobject_cast<QPushButton *>(sender());
auto *button = qobject_cast<QPushButton *>(sender());
do_loop = !do_loop;
button->setChecked(do_loop);
}

5
unittest/c-library/test_library_commands.cpp
View File

@ -25,9 +25,8 @@ protected:
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite",
"-var", "x", "2", "-var", "zpos", "1.5",
nullptr};
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", "-var",
"x", "2", "-var", "zpos", "1.5", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;

14
unittest/c-library/test_library_external.cpp
View File

@ -18,8 +18,8 @@ extern "C" {
typedef int32_t step_t;
typedef int32_t tag_t;
#elif LAMMPS_SMALLBIG
typedef int64_t step_t;
typedef int32_t tag_t;
using step_t = int64_t;
using tag_t = int32_t;
#else
typedef int64_t step_t;
typedef int64_t tag_t;
@ -42,10 +42,10 @@ static void callback(void *handle, step_t timestep, int nlocal, tag_t *, double
lammps_fix_external_set_vector(handle, "ext", 5, -1.0);
lammps_fix_external_set_vector(handle, "ext", 6, 0.25);
}
double *eatom = new double[nlocal];
double **vatom = new double *[nlocal];
vatom[0] = new double[nlocal * 6];
eatom[0] = 0.0;
auto *eatom = new double[nlocal];
auto **vatom = new double *[nlocal];
vatom[0] = new double[nlocal * 6];
eatom[0] = 0.0;
vatom[0][0] = vatom[0][1] = vatom[0][2] = vatom[0][3] = vatom[0][4] = vatom[0][5] = 0.0;
for (int i = 1; i < nlocal; ++i) {
@ -107,7 +107,7 @@ TEST(lammps_external, callback)
val += *valp;
lammps_free(valp);
}
double *reduce =
auto *reduce =
(double *)lammps_extract_compute(handle, "sum", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;

28
unittest/c-library/test_library_mpi.cpp
View File

@ -97,8 +97,8 @@ TEST(MPI, sub_box)
EXPECT_EQ(boxhi[1], 2.0);
EXPECT_EQ(boxhi[2], 2.0);
double *sublo = (double *)lammps_extract_global(lmp, "sublo");
double *subhi = (double *)lammps_extract_global(lmp, "subhi");
auto *sublo = (double *)lammps_extract_global(lmp, "sublo");
auto *subhi = (double *)lammps_extract_global(lmp, "subhi");
ASSERT_NE(sublo, nullptr);
ASSERT_NE(subhi, nullptr);
@ -172,8 +172,8 @@ TEST(MPI, multi_partition)
MPI_Comm_size(MPI_COMM_WORLD, &nprocs);
MPI_Comm_rank(MPI_COMM_WORLD, &me);
const char *args[] = {"LAMMPS_test", "-log", "none", "-partition", "4x1",
"-echo", "screen", "-nocite", "-in", "none", nullptr};
const char *args[] = {"LAMMPS_test", "-log", "none", "-partition", "4x1", "-echo",
"screen", "-nocite", "-in", "none", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;
void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
@ -258,7 +258,7 @@ TEST_F(MPITest, size_rank)
TEST_F(MPITest, gather)
{
int64_t natoms = (int64_t)lammps_get_natoms(lmp);
auto natoms = (int64_t)lammps_get_natoms(lmp);
ASSERT_EQ(natoms, 32);
int *p_nlocal = (int *)lammps_extract_global(lmp, "nlocal");
int nlocal = *p_nlocal;
@ -266,11 +266,11 @@ TEST_F(MPITest, gather)
EXPECT_EQ(nlocal, 8);
// get the entire x on all procs
double *x = new double[natoms * 3];
auto *x = new double[natoms * 3];
lammps_gather(lmp, (char *)"x", 1, 3, x);
int *tag = (int *)lammps_extract_atom(lmp, "id");
double **x_local = (double **)lammps_extract_atom(lmp, "x");
int *tag = (int *)lammps_extract_atom(lmp, "id");
auto **x_local = (double **)lammps_extract_atom(lmp, "x");
// each proc checks its local atoms
for (int i = 0; i < nlocal; i++) {
@ -287,10 +287,10 @@ TEST_F(MPITest, gather)
TEST_F(MPITest, scatter)
{
int *p_nlocal = (int *)lammps_extract_global(lmp, "nlocal");
int nlocal = *p_nlocal;
double *x_orig = new double[3 * nlocal];
double **x_local = (double **)lammps_extract_atom(lmp, "x");
int *p_nlocal = (int *)lammps_extract_global(lmp, "nlocal");
int nlocal = *p_nlocal;
auto *x_orig = new double[3 * nlocal];
auto **x_local = (double **)lammps_extract_atom(lmp, "x");
// make copy of original local x vector
for (int i = 0; i < nlocal; i++) {
@ -301,8 +301,8 @@ TEST_F(MPITest, scatter)
}
// get the entire x on all procs
int64_t natoms = (int64_t)lammps_get_natoms(lmp);
double *x = new double[natoms * 3];
auto natoms = (int64_t)lammps_get_natoms(lmp);
auto *x = new double[natoms * 3];
lammps_gather(lmp, (char *)"x", 1, 3, x);
// shift all coordinates by 0.001

46
unittest/c-library/test_library_objects.cpp
View File

@ -112,75 +112,75 @@ TEST_F(LibraryObjects, variables)
if (verbose) std::cout << output;
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "unknown"), -1);
void *ptr = lammps_extract_variable(lmp, "unknown", NULL);
void *ptr = lammps_extract_variable(lmp, "unknown", nullptr);
EXPECT_EQ(ptr, nullptr);
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "one"), LMP_VAR_STRING);
ptr = lammps_extract_variable(lmp, "one", NULL);
ptr = lammps_extract_variable(lmp, "one", nullptr);
EXPECT_NE(ptr, nullptr);
EXPECT_THAT((char *)ptr, StrEq("1"));
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "two"), LMP_VAR_EQUAL);
ptr = lammps_extract_variable(lmp, "two", NULL);
ptr = lammps_extract_variable(lmp, "two", nullptr);
EXPECT_NE(ptr, nullptr);
EXPECT_THAT(*(double *)ptr, 2.0);
lammps_free(ptr);
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "three"), LMP_VAR_STRING);
ptr = lammps_extract_variable(lmp, "three", NULL);
ptr = lammps_extract_variable(lmp, "three", nullptr);
EXPECT_THAT((char *)ptr, StrEq("three"));
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "four1"), LMP_VAR_STRING);
ptr = lammps_extract_variable(lmp, "four1", NULL);
ptr = lammps_extract_variable(lmp, "four1", nullptr);
EXPECT_THAT((char *)ptr, StrEq("1"));
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "four2"), LMP_VAR_STRING);
ptr = lammps_extract_variable(lmp, "four2", NULL);
ptr = lammps_extract_variable(lmp, "four2", nullptr);
EXPECT_THAT((char *)ptr, StrEq("2"));
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "five1"), LMP_VAR_STRING);
ptr = lammps_extract_variable(lmp, "five1", NULL);
ptr = lammps_extract_variable(lmp, "five1", nullptr);
EXPECT_THAT((char *)ptr, StrEq("001"));
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "five2"), LMP_VAR_STRING);
ptr = lammps_extract_variable(lmp, "five2", NULL);
ptr = lammps_extract_variable(lmp, "five2", nullptr);
EXPECT_THAT((char *)ptr, StrEq("010"));
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "six"), LMP_VAR_STRING);
ptr = lammps_extract_variable(lmp, "six", NULL);
ptr = lammps_extract_variable(lmp, "six", nullptr);
EXPECT_THAT((char *)ptr, StrEq("one"));
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "seven"), LMP_VAR_STRING);
ptr = lammps_extract_variable(lmp, "seven", NULL);
ptr = lammps_extract_variable(lmp, "seven", nullptr);
EXPECT_THAT((char *)ptr, StrEq(" 2.00"));
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "eight"), LMP_VAR_STRING);
ptr = lammps_extract_variable(lmp, "eight", NULL);
ptr = lammps_extract_variable(lmp, "eight", nullptr);
EXPECT_THAT((char *)ptr, StrEq(""));
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "nine"), LMP_VAR_STRING);
ptr = lammps_extract_variable(lmp, "nine", NULL);
ptr = lammps_extract_variable(lmp, "nine", nullptr);
EXPECT_THAT((char *)ptr, StrEq("one"));
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten"), LMP_VAR_EQUAL);
ptr = lammps_extract_variable(lmp, "ten", NULL);
ptr = lammps_extract_variable(lmp, "ten", nullptr);
EXPECT_THAT(*(double *)ptr, 1.0);
lammps_free(ptr);
variable->internal_set(variable->find("ten"), 2.5);
ptr = lammps_extract_variable(lmp, "ten", NULL);
ptr = lammps_extract_variable(lmp, "ten", nullptr);
EXPECT_THAT(*(double *)ptr, 2.5);
lammps_free(ptr);
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten1"), LMP_VAR_STRING);
ptr = lammps_extract_variable(lmp, "ten1", NULL);
ptr = lammps_extract_variable(lmp, "ten1", nullptr);
EXPECT_THAT((char *)ptr, StrEq("1"));
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten2"), LMP_VAR_STRING);
ptr = lammps_extract_variable(lmp, "ten2", NULL);
ptr = lammps_extract_variable(lmp, "ten2", nullptr);
EXPECT_THAT((char *)ptr, StrEq("1"));
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten3"), LMP_VAR_STRING);
ptr = lammps_extract_variable(lmp, "ten3", NULL);
ptr = lammps_extract_variable(lmp, "ten3", nullptr);
EXPECT_THAT((char *)ptr, StrEq("1"));
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten4"), LMP_VAR_VECTOR);
ptr = lammps_extract_variable(lmp, "ten4", (const char *)1);
double *dptr = (double *)lammps_extract_variable(lmp, "ten4", NULL);
ptr = lammps_extract_variable(lmp, "ten4", (const char *)1);
auto *dptr = (double *)lammps_extract_variable(lmp, "ten4", nullptr);
EXPECT_EQ((*(int *)ptr), 7);
lammps_free(ptr);
EXPECT_EQ(dptr[0], 0);
EXPECT_EQ(dptr[4], 5);
EXPECT_EQ(dptr[6], 11);
EXPECT_EQ(lammps_extract_variable_datatype(lmp, "ten5"), LMP_VAR_VECTOR);
ptr = lammps_extract_variable(lmp, "ten5", (const char *)1);
dptr = (double *)lammps_extract_variable(lmp, "ten5", NULL);
ptr = lammps_extract_variable(lmp, "ten5", (const char *)1);
dptr = (double *)lammps_extract_variable(lmp, "ten5", nullptr);
EXPECT_EQ((*(int *)ptr), 2);
lammps_free(ptr);
EXPECT_EQ(dptr[0], 0.5);
@ -196,10 +196,10 @@ TEST_F(LibraryObjects, variables)
EXPECT_THAT(*(double *)ptr, 0.0);
lammps_free(ptr);
#elif defined(__linux__)
ptr = lammps_extract_variable(lmp, "iswin", NULL);
ptr = lammps_extract_variable(lmp, "iswin", nullptr);
EXPECT_THAT(*(double *)ptr, 0.0);
lammps_free(ptr);
ptr = lammps_extract_variable(lmp, "islin", NULL);
ptr = lammps_extract_variable(lmp, "islin", nullptr);
EXPECT_THAT(*(double *)ptr, 1.0);
lammps_free(ptr);
#else

17
unittest/c-library/test_library_open.cpp
View File

@ -25,7 +25,7 @@ TEST(lammps_open, null_args)
int mpi_init = 0;
MPI_Initialized(&mpi_init);
EXPECT_GT(mpi_init, 0);
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, stdout);
@ -53,7 +53,7 @@ TEST(lammps_open, with_args)
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
EXPECT_EQ(handle, alt_ptr);
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
// MPI STUBS uses no real communicators
#if !defined(MPI_STUBS)
@ -89,7 +89,7 @@ TEST(lammps_open, with_kokkos)
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
EXPECT_EQ(handle, alt_ptr);
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
@ -118,7 +118,7 @@ TEST(lammps_open_no_mpi, no_screen)
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.c_str(), "");
EXPECT_EQ(handle, alt_ptr);
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
@ -138,7 +138,7 @@ TEST(lammps_open_no_mpi, no_screen)
TEST(lammps_open_no_mpi, with_omp)
{
if (!LAMMPS_NS::LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
const char *args[] = {"liblammps", "-pk", "omp", "2", "neigh", "no",
const char *args[] = {"liblammps", "-pk", "omp", "2", "neigh", "no",
"-sf", "omp", "-log", "none", "-nocite", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;
@ -150,7 +150,7 @@ TEST(lammps_open_no_mpi, with_omp)
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
EXPECT_EQ(handle, alt_ptr);
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
@ -179,7 +179,7 @@ TEST(lammps_open_fortran, no_args)
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
// MPI STUBS uses no real communicators
#if !defined(MPI_STUBS)
@ -210,7 +210,7 @@ TEST(lammps_open_no_mpi, lammps_error)
void *handle = lammps_open_no_mpi(argc, argv, &alt_ptr);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_EQ(handle, alt_ptr);
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
@ -226,4 +226,3 @@ TEST(lammps_open_no_mpi, lammps_error)
output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("WARNING: test_warning"));
}

26
unittest/c-library/test_library_properties.cpp
View File

@ -376,18 +376,18 @@ TEST_F(LibraryProperties, global)
EXPECT_EQ((*i_ptr), 2);
#else
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_INT64);
int64_t *b_ptr = (int64_t *)lammps_extract_global(lmp, "ntimestep");
auto *b_ptr = (int64_t *)lammps_extract_global(lmp, "ntimestep");
EXPECT_EQ((*b_ptr), 2);
#endif
EXPECT_EQ(lammps_extract_global_datatype(lmp, "dt"), LAMMPS_DOUBLE);
double *d_ptr = (double *)lammps_extract_global(lmp, "dt");
auto *d_ptr = (double *)lammps_extract_global(lmp, "dt");
EXPECT_DOUBLE_EQ((*d_ptr), 0.1);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "special_lj"), LAMMPS_DOUBLE);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "special_coul"), LAMMPS_DOUBLE);
double *special_lj = (double *)lammps_extract_global(lmp, "special_lj");
double *special_coul = (double *)lammps_extract_global(lmp, "special_coul");
auto *special_lj = (double *)lammps_extract_global(lmp, "special_lj");
auto *special_coul = (double *)lammps_extract_global(lmp, "special_coul");
EXPECT_DOUBLE_EQ(special_lj[0], 1.0);
EXPECT_DOUBLE_EQ(special_lj[1], 0.0);
EXPECT_DOUBLE_EQ(special_lj[2], 0.5);
@ -418,14 +418,14 @@ TEST_F(LibraryProperties, global)
EXPECT_EQ(map_style, Atom::MAP_ARRAY);
EXPECT_NE(sametag, nullptr);
tagint *tags = (tagint *)lammps_extract_atom(lmp, "id");
tagint sometags[] = {1, 5, 10, 15, 20};
for (int i = 0; i < 5; ++i) {
int idx = lammps_map_atom(lmp, (const void *)&sometags[i]);
EXPECT_EQ(sometags[i], tags[idx]);
auto *tags = (tagint *)lammps_extract_atom(lmp, "id");
const tagint sometags[] = {1, 5, 10, 15, 20};
for (const auto &sometag : sometags) {
int idx = lammps_map_atom(lmp, (const void *)&sometag);
EXPECT_EQ(sometag, tags[idx]);
int nextidx = sametag[idx];
if (nextidx >= 0) {
EXPECT_EQ(sometags[i], tags[nextidx]);
EXPECT_EQ(sometag, tags[nextidx]);
}
}
@ -655,7 +655,7 @@ TEST_F(AtomProperties, invalid)
TEST_F(AtomProperties, mass)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "mass"), LAMMPS_DOUBLE);
double *mass = (double *)lammps_extract_atom(lmp, "mass");
auto *mass = (double *)lammps_extract_atom(lmp, "mass");
ASSERT_NE(mass, nullptr);
ASSERT_DOUBLE_EQ(mass[1], 3.0);
}
@ -663,7 +663,7 @@ TEST_F(AtomProperties, mass)
TEST_F(AtomProperties, id)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "id"), LAMMPS_TAGINT);
tagint *id = (tagint *)lammps_extract_atom(lmp, "id");
auto *id = (tagint *)lammps_extract_atom(lmp, "id");
ASSERT_NE(id, nullptr);
ASSERT_EQ(id[0], 1);
ASSERT_EQ(id[1], 2);
@ -681,7 +681,7 @@ TEST_F(AtomProperties, type)
TEST_F(AtomProperties, position)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "x"), LAMMPS_DOUBLE_2D);
double **x = (double **)lammps_extract_atom(lmp, "x");
auto **x = (double **)lammps_extract_atom(lmp, "x");
ASSERT_NE(x, nullptr);
EXPECT_DOUBLE_EQ(x[0][0], 1.0);
EXPECT_DOUBLE_EQ(x[0][1], 1.0);

16
unittest/c-library/test_library_scatter_gather.cpp
View File

@ -67,7 +67,7 @@ TEST_F(GatherProperties, gather_bonds_newton_on)
bigint nbonds = *(bigint *)lammps_extract_global(lmp, "nbonds");
EXPECT_EQ(nbonds, 24);
tagint *bonds = new tagint[3 * nbonds];
auto *bonds = new tagint[3 * nbonds];
lammps_gather_bonds(lmp, bonds);
#define CHECK_BOND(idx, type, atom1, atom2) \
@ -108,7 +108,7 @@ TEST_F(GatherProperties, gather_bonds_newton_off)
bigint nbonds = *(bigint *)lammps_extract_global(lmp, "nbonds");
EXPECT_EQ(nbonds, 24);
tagint *bonds = new tagint[3 * nbonds];
auto *bonds = new tagint[3 * nbonds];
lammps_gather_bonds(lmp, bonds);
#define CHECK_BOND(idx, type, atom1, atom2) \
@ -149,7 +149,7 @@ TEST_F(GatherProperties, gather_angles_newton_on)
bigint nangles = *(bigint *)lammps_extract_global(lmp, "nangles");
EXPECT_EQ(nangles, 30);
tagint *angles = new tagint[4 * nangles];
auto *angles = new tagint[4 * nangles];
lammps_gather_angles(lmp, angles);
#define CHECK_ANGLE(idx, type, atom1, atom2, atom3) \
@ -192,7 +192,7 @@ TEST_F(GatherProperties, gather_angles_newton_off)
bigint nangles = *(bigint *)lammps_extract_global(lmp, "nangles");
EXPECT_EQ(nangles, 30);
tagint *angles = new tagint[4 * nangles];
auto *angles = new tagint[4 * nangles];
lammps_gather_angles(lmp, angles);
#define CHECK_ANGLE(idx, type, atom1, atom2, atom3) \
@ -235,7 +235,7 @@ TEST_F(GatherProperties, gather_dihedrals_newton_on)
bigint ndihedrals = *(bigint *)lammps_extract_global(lmp, "ndihedrals");
EXPECT_EQ(ndihedrals, 31);
tagint *dihedrals = new tagint[5 * ndihedrals];
auto *dihedrals = new tagint[5 * ndihedrals];
lammps_gather_dihedrals(lmp, dihedrals);
#define CHECK_DIHEDRAL(idx, type, atom1, atom2, atom3, atom4) \
@ -276,7 +276,7 @@ TEST_F(GatherProperties, gather_dihedrals_newton_off)
bigint ndihedrals = *(bigint *)lammps_extract_global(lmp, "ndihedrals");
EXPECT_EQ(ndihedrals, 31);
tagint *dihedrals = new tagint[5 * ndihedrals];
auto *dihedrals = new tagint[5 * ndihedrals];
lammps_gather_dihedrals(lmp, dihedrals);
#define CHECK_DIHEDRAL(idx, type, atom1, atom2, atom3, atom4) \
@ -316,7 +316,7 @@ TEST_F(GatherProperties, gather_impropers_newton_on)
bigint nimpropers = *(bigint *)lammps_extract_global(lmp, "nimpropers");
EXPECT_EQ(nimpropers, 2);
tagint *impropers = new tagint[5 * nimpropers];
auto *impropers = new tagint[5 * nimpropers];
lammps_gather_impropers(lmp, impropers);
#define CHECK_IMPROPER(idx, type, atom1, atom2, atom3, atom4) \
@ -349,7 +349,7 @@ TEST_F(GatherProperties, gather_impropers_newton_off)
bigint nimpropers = *(bigint *)lammps_extract_global(lmp, "nimpropers");
EXPECT_EQ(nimpropers, 2);
tagint *impropers = new tagint[5 * nimpropers];
auto *impropers = new tagint[5 * nimpropers];
lammps_gather_impropers(lmp, impropers);
#define CHECK_IMPROPER(idx, type, atom1, atom2, atom3, atom4) \

60
unittest/commands/test_compute_chunk.cpp
View File

@ -120,14 +120,14 @@ TEST_F(ComputeChunkTest, ChunkAtom)
EXPECT_EQ(get_scalar("mols"), 6);
EXPECT_EQ(get_scalar("types"), 5);
auto cbin1d = get_peratom("bin1d");
auto cbin2d = get_peratom("bin2d");
auto cbin3d = get_peratom("bin3d");
auto cbinsph = get_peratom("binsph");
auto cbincyl = get_peratom("bincyl");
auto cmols = get_peratom("mols");
auto ctypes = get_peratom("types");
auto tag = get_peratom("tags");
auto *cbin1d = get_peratom("bin1d");
auto *cbin2d = get_peratom("bin2d");
auto *cbin3d = get_peratom("bin3d");
auto *cbinsph = get_peratom("binsph");
auto *cbincyl = get_peratom("bincyl");
auto *cmols = get_peratom("mols");
auto *ctypes = get_peratom("types");
auto *tag = get_peratom("tags");
for (int i = 0; i < natoms; ++i) {
EXPECT_EQ(cbin1d[i], chunk1d[(int)tag[i]]);
@ -180,16 +180,16 @@ TEST_F(ComputeChunkTest, PropertyChunk)
command("run 0 post no");
END_HIDE_OUTPUT();
auto cprop1 = get_vector("prop1");
auto *cprop1 = get_vector("prop1");
EXPECT_EQ(cprop1[0], 0);
EXPECT_EQ(cprop1[1], 7);
EXPECT_EQ(cprop1[2], 16);
EXPECT_EQ(cprop1[3], 6);
EXPECT_EQ(cprop1[4], 0);
auto cprop2 = get_vector("prop2");
int nempty = 0;
int ncount = 0;
auto *cprop2 = get_vector("prop2");
int nempty = 0;
int ncount = 0;
for (int i = 0; i < 25; ++i) {
if (cprop2[i] == 0)
++nempty;
@ -199,7 +199,7 @@ TEST_F(ComputeChunkTest, PropertyChunk)
EXPECT_EQ(nempty, 17);
EXPECT_EQ(ncount, 29);
auto cprop3 = get_array("prop3");
auto *cprop3 = get_array("prop3");
EXPECT_EQ(cprop3[0][0], 34);
EXPECT_EQ(cprop3[1][0], 38);
EXPECT_EQ(cprop3[2][0], 43);
@ -250,15 +250,15 @@ TEST_F(ComputeChunkTest, ChunkComputes)
command("fix hist2 all ave/time 1 1 1 c_tmp mode vector");
command("run 0 post no");
END_HIDE_OUTPUT();
auto cang = get_array("ang");
auto ccom = get_array("com");
auto cdip = get_array("dip");
auto cgyr = get_vector("gyr");
auto cmom = get_array("mom");
auto comg = get_array("omg");
auto ctmp = get_vector("tmp");
auto ctrq = get_array("trq");
auto cvcm = get_array("vcm");
auto *cang = get_array("ang");
auto *ccom = get_array("com");
auto *cdip = get_array("dip");
auto *cgyr = get_vector("gyr");
auto *cmom = get_array("mom");
auto *comg = get_array("omg");
auto *ctmp = get_vector("tmp");
auto *ctrq = get_array("trq");
auto *cvcm = get_array("vcm");
EXPECT_NEAR(cang[0][0], -0.01906982, EPSILON);
EXPECT_NEAR(cang[0][1], -0.02814532, EPSILON);
EXPECT_NEAR(cang[0][2], -0.03357393, EPSILON);
@ -329,7 +329,7 @@ TEST_F(ComputeChunkTest, ChunkTIP4PComputes)
command("fix hist1 all ave/time 1 1 1 c_dip[*] mode vector");
command("run 0 post no");
END_HIDE_OUTPUT();
auto cdip = get_array("dip");
auto *cdip = get_array("dip");
EXPECT_NEAR(cdip[0][3], 0.35912150, EPSILON);
EXPECT_NEAR(cdip[1][3], 0.68453713, EPSILON);
EXPECT_NEAR(cdip[2][3], 0.50272643, EPSILON);
@ -358,11 +358,11 @@ TEST_F(ComputeChunkTest, ChunkSpreadGlobal)
const int natoms = lammps_get_natoms(lmp);
auto cgyr = get_vector("gyr");
auto cspr = get_peratom("spr");
auto cglb = get_peratom("glb");
auto codd = get_peratom("odd");
auto ctag = get_peratom("tags");
auto *cgyr = get_vector("gyr");
auto *cspr = get_peratom("spr");
auto *cglb = get_peratom("glb");
auto *codd = get_peratom("odd");
auto *ctag = get_peratom("tags");
for (int i = 0; i < natoms; ++i) {
EXPECT_EQ(cspr[i], cgyr[chunkmol[(int)ctag[i]] - 1]);
@ -389,8 +389,8 @@ TEST_F(ComputeChunkTest, ChunkReduce)
const int nchunks = get_scalar("mols");
auto cprp = get_vector("prp");
auto cred = get_vector("red");
auto *cprp = get_vector("prp");
auto *cred = get_vector("red");
for (int i = 0; i < nchunks; ++i)
EXPECT_EQ(cprp[i], cred[i]);

52
unittest/commands/test_compute_global.cpp
View File

@ -103,9 +103,9 @@ TEST_F(ComputeGlobalTest, Energy)
EXPECT_NEAR(get_scalar("pr1"), 1956948.4735454607, 0.000000005);
EXPECT_NEAR(get_scalar("pr2"), 1956916.7725807722, 0.000000005);
EXPECT_DOUBLE_EQ(get_scalar("pr3"), 0.0);
auto pr1 = get_vector("pr1");
auto pr2 = get_vector("pr2");
auto pr3 = get_vector("pr3");
auto *pr1 = get_vector("pr1");
auto *pr2 = get_vector("pr2");
auto *pr3 = get_vector("pr3");
EXPECT_NEAR(pr1[0], 2150600.9207200543, 0.000000005);
EXPECT_NEAR(pr1[1], 1466949.7512112649, 0.000000005);
EXPECT_NEAR(pr1[2], 2253294.7487050635, 0.000000005);
@ -127,7 +127,7 @@ TEST_F(ComputeGlobalTest, Energy)
if (has_tally) {
EXPECT_NEAR(get_scalar("pe4"), 15425.840923850392, 0.000000005);
auto pe5 = get_vector("pe5");
auto *pe5 = get_vector("pe5");
EXPECT_NEAR(pe5[0], 23803.966677151559, 0.000000005);
EXPECT_NEAR(pe5[1], -94.210004432380643, 0.000000005);
EXPECT_NEAR(pe5[2], 115.58040355478101, 0.000000005);
@ -177,12 +177,12 @@ TEST_F(ComputeGlobalTest, Geometry)
command("run 0 post no");
END_HIDE_OUTPUT();
auto com1 = get_vector("com1");
auto com2 = get_vector("com2");
auto mu1 = get_vector("mu1");
auto mu2 = get_vector("mu2");
auto rg1 = get_vector("rg1");
auto rg2 = get_vector("rg2");
auto *com1 = get_vector("com1");
auto *com2 = get_vector("com2");
auto *mu1 = get_vector("mu1");
auto *mu2 = get_vector("mu2");
auto *rg1 = get_vector("rg1");
auto *rg2 = get_vector("rg2");
EXPECT_NEAR(com1[0], 1.4300952724948282, 0.0000000005);
EXPECT_NEAR(com1[1], -0.29759806705328351, 0.0000000005);
@ -215,10 +215,10 @@ TEST_F(ComputeGlobalTest, Geometry)
EXPECT_NEAR(rg2[4], -5.0315240817290841, 0.0000000005);
EXPECT_NEAR(rg2[5], 1.1103378503822141, 0.0000000005);
if (has_extra) {
auto mom1 = get_vector("mom1");
auto mom2 = get_vector("mom2");
auto mop1 = get_vector("mop1");
auto mop2 = get_array("mop2");
auto *mom1 = get_vector("mom1");
auto *mom2 = get_vector("mom2");
auto *mop1 = get_vector("mop1");
auto *mop2 = get_array("mop2");
EXPECT_DOUBLE_EQ(mom1[0], 0.0054219056685341164);
EXPECT_DOUBLE_EQ(mom1[1], -0.054897225112275558);
EXPECT_DOUBLE_EQ(mom1[2], 0.059097392692385661);
@ -263,11 +263,11 @@ TEST_F(ComputeGlobalTest, Reduction)
command("run 0 post no");
END_HIDE_OUTPUT();
auto min = get_vector("min");
auto max = get_vector("max");
auto sum = get_vector("sum");
auto ave = get_vector("ave");
auto rep = get_vector("rep");
auto *min = get_vector("min");
auto *max = get_vector("max");
auto *sum = get_vector("sum");
auto *ave = get_vector("ave");
auto *rep = get_vector("rep");
EXPECT_DOUBLE_EQ(get_scalar("chg"), 0.51000000000000001);
@ -318,13 +318,13 @@ TEST_F(ComputeGlobalTest, Counts)
command("run 0 post no");
END_HIDE_OUTPUT();
auto tsum = get_vector("tsum");
auto tcnt = get_vector("tcnt");
auto bcnt = get_vector("bcnt");
auto bbrk = get_scalar("bcnt");
auto acnt = get_vector("acnt");
auto dcnt = get_vector("dcnt");
auto icnt = get_vector("icnt");
auto *tsum = get_vector("tsum");
auto *tcnt = get_vector("tcnt");
auto *bcnt = get_vector("bcnt");
auto bbrk = get_scalar("bcnt");
auto *acnt = get_vector("acnt");
auto *dcnt = get_vector("dcnt");
auto *icnt = get_vector("icnt");
EXPECT_DOUBLE_EQ(tsum[0], tcnt[0]);
EXPECT_DOUBLE_EQ(tsum[1], tcnt[1]);

6
unittest/commands/test_groups.cpp
View File

@ -341,9 +341,9 @@ TEST_F(GroupTest, VariableFunctions)
int three = group->find("three");
int four = group->find("four");
auto right = domain->get_region_by_id("right");
auto left = domain->get_region_by_id("left");
auto top = domain->get_region_by_id("top");
auto *right = domain->get_region_by_id("right");
auto *left = domain->get_region_by_id("left");
auto *top = domain->get_region_by_id("top");
EXPECT_EQ(group->count_all(), 64);
EXPECT_EQ(group->count(one), 16);

4
unittest/commands/test_labelmap.cpp
View File

@ -106,7 +106,7 @@ TEST_F(LabelMapTest, Atoms)
EXPECT_EQ(utils::expand_type(FLERR, "**", Atom::ATOM, lmp), nullptr);
EXPECT_EQ(utils::expand_type(FLERR, "1*2*", Atom::ATOM, lmp), nullptr);
auto expanded = utils::expand_type(FLERR, "C1", Atom::ATOM, lmp);
auto *expanded = utils::expand_type(FLERR, "C1", Atom::ATOM, lmp);
EXPECT_THAT(expanded, StrEq("1"));
delete[] expanded;
expanded = utils::expand_type(FLERR, "O#", Atom::ATOM, lmp);
@ -268,7 +268,7 @@ TEST_F(LabelMapTest, Topology)
EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::BOND), -1);
platform::unlink("labelmap_topology.inc");
auto expanded = utils::expand_type(FLERR, "N2'", Atom::ATOM, lmp);
auto *expanded = utils::expand_type(FLERR, "N2'", Atom::ATOM, lmp);
EXPECT_THAT(expanded, StrEq("2"));
delete[] expanded;
expanded = utils::expand_type(FLERR, "[C1][C1]", Atom::BOND, lmp);

24
unittest/commands/test_lattice_region.cpp
View File

@ -54,7 +54,7 @@ TEST_F(LatticeRegionTest, lattice_none)
BEGIN_HIDE_OUTPUT();
command("lattice none 2.0");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
auto *lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::NONE);
ASSERT_EQ(lattice->xlattice, 2.0);
ASSERT_EQ(lattice->ylattice, 2.0);
@ -84,7 +84,7 @@ TEST_F(LatticeRegionTest, lattice_sc)
auto output = END_CAPTURE_OUTPUT();
ASSERT_THAT(output, ContainsRegex(".*Lattice spacing in x,y,z = 1.5.* 2.* 3.*"));
auto lattice = lmp->domain->lattice;
auto *lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->xlattice, 1.5);
ASSERT_EQ(lattice->ylattice, 2.0);
ASSERT_EQ(lattice->zlattice, 3.0);
@ -152,7 +152,7 @@ TEST_F(LatticeRegionTest, lattice_bcc)
BEGIN_HIDE_OUTPUT();
command("lattice bcc 4.2 orient x 1 1 0 orient y -1 1 0");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
auto *lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::BCC);
ASSERT_DOUBLE_EQ(lattice->xlattice, sqrt(2.0) * 4.2);
ASSERT_DOUBLE_EQ(lattice->ylattice, sqrt(2.0) * 4.2);
@ -177,7 +177,7 @@ TEST_F(LatticeRegionTest, lattice_fcc)
BEGIN_HIDE_OUTPUT();
command("lattice fcc 3.5 origin 0.5 0.5 0.5");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
auto *lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::FCC);
ASSERT_DOUBLE_EQ(lattice->xlattice, 3.5);
ASSERT_DOUBLE_EQ(lattice->ylattice, 3.5);
@ -215,7 +215,7 @@ TEST_F(LatticeRegionTest, lattice_hcp)
BEGIN_HIDE_OUTPUT();
command("lattice hcp 3.0 orient z 0 0 1");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
auto *lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::HCP);
ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0 * sqrt(3.0));
@ -259,7 +259,7 @@ TEST_F(LatticeRegionTest, lattice_diamond)
BEGIN_HIDE_OUTPUT();
command("lattice diamond 4.1 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
auto *lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::DIAMOND);
ASSERT_DOUBLE_EQ(lattice->xlattice, 6.6952719636073539);
ASSERT_DOUBLE_EQ(lattice->ylattice, 5.7982756057296889);
@ -312,7 +312,7 @@ TEST_F(LatticeRegionTest, lattice_sq)
command("dimension 2");
command("lattice sq 3.0");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
auto *lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::SQ);
ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0);
@ -338,7 +338,7 @@ TEST_F(LatticeRegionTest, lattice_sq2)
command("dimension 2");
command("lattice sq2 2.0");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
auto *lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::SQ2);
ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0);
ASSERT_DOUBLE_EQ(lattice->ylattice, 2.0);
@ -364,7 +364,7 @@ TEST_F(LatticeRegionTest, lattice_hex)
command("dimension 2");
command("lattice hex 2.0");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
auto *lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::HEX);
ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0);
ASSERT_DOUBLE_EQ(lattice->ylattice, 3.4641016151377544);
@ -414,7 +414,7 @@ TEST_F(LatticeRegionTest, lattice_custom)
"basis $t 0.0 0.125 "
"basis $f 0.5 0.125 ");
END_HIDE_OUTPUT();
auto lattice = lmp->domain->lattice;
auto *lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::CUSTOM);
ASSERT_DOUBLE_EQ(lattice->xlattice, 4.34);
ASSERT_DOUBLE_EQ(lattice->ylattice, 4.34 * sqrt(3.0));
@ -499,7 +499,7 @@ TEST_F(LatticeRegionTest, region_block_lattice)
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
auto *x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 8);
ASSERT_DOUBLE_EQ(x[0][0], 0.0);
ASSERT_DOUBLE_EQ(x[0][1], 0.0);
@ -525,7 +525,7 @@ TEST_F(LatticeRegionTest, region_block_box)
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
auto *x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 1);
ASSERT_DOUBLE_EQ(x[0][0], 1.125);
ASSERT_DOUBLE_EQ(x[0][1], 1.125);

24
unittest/commands/test_regions.cpp
View File

@ -80,7 +80,7 @@ TEST_F(RegionTest, NoBox)
list = domain->get_region_list();
EXPECT_EQ(list.size(), 9);
auto reg = domain->get_region_by_id("reg1");
auto *reg = domain->get_region_by_id("reg1");
EXPECT_EQ(reg->interior, 1);
EXPECT_EQ(reg->scaleflag, 1);
EXPECT_EQ(reg->bboxflag, 1);
@ -231,17 +231,17 @@ TEST_F(RegionTest, Counts)
command("region reg10 prism 0 5 0 5 -5 5 0.0 0.0 0.0"); // same as block
END_HIDE_OUTPUT();
auto x = atom->x;
auto reg1 = domain->get_region_by_id("reg1");
auto reg2 = domain->get_region_by_id("reg2");
auto reg3 = domain->get_region_by_id("reg3");
auto reg4 = domain->get_region_by_id("reg4");
auto reg5 = domain->get_region_by_id("reg5");
auto reg6 = domain->get_region_by_id("reg6");
auto reg7 = domain->get_region_by_id("reg7");
auto reg8 = domain->get_region_by_id("reg8");
auto reg9 = domain->get_region_by_id("reg9");
auto reg10 = domain->get_region_by_id("reg10");
auto *x = atom->x;
auto *reg1 = domain->get_region_by_id("reg1");
auto *reg2 = domain->get_region_by_id("reg2");
auto *reg3 = domain->get_region_by_id("reg3");
auto *reg4 = domain->get_region_by_id("reg4");
auto *reg5 = domain->get_region_by_id("reg5");
auto *reg6 = domain->get_region_by_id("reg6");
auto *reg7 = domain->get_region_by_id("reg7");
auto *reg8 = domain->get_region_by_id("reg8");
auto *reg9 = domain->get_region_by_id("reg9");
auto *reg10 = domain->get_region_by_id("reg10");
int count1, count2, count3, count4, count5, count6, count7, count8, count9, count10;
count1 = count2 = count3 = count4 = count5 = count6 = count7 = count8 = count9 = count10 = 0;
reg1->prematch();

20
unittest/commands/test_reset_atoms.cpp
View File

@ -56,7 +56,7 @@ TEST_F(ResetAtomsIDTest, MolIDAll)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
auto molid = lmp->atom->molecule;
auto *molid = lmp->atom->molecule;
ASSERT_EQ(molid[GETIDX(1)], 1);
ASSERT_EQ(molid[GETIDX(2)], 1);
ASSERT_EQ(molid[GETIDX(3)], 1);
@ -128,7 +128,7 @@ TEST_F(ResetAtomsIDTest, DeletePlusAtomID)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
auto molid = lmp->atom->molecule;
auto *molid = lmp->atom->molecule;
// delete two water molecules
BEGIN_HIDE_OUTPUT();
@ -206,7 +206,7 @@ TEST_F(ResetAtomsIDTest, PartialOffset)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
auto molid = lmp->atom->molecule;
auto *molid = lmp->atom->molecule;
// delete two water molecules
BEGIN_HIDE_OUTPUT();
@ -286,7 +286,7 @@ TEST_F(ResetAtomsIDTest, DeleteAdd)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
auto molid = lmp->atom->molecule;
auto *molid = lmp->atom->molecule;
// delete two water molecules
BEGIN_HIDE_OUTPUT();
@ -445,12 +445,12 @@ TEST_F(ResetAtomsIDTest, TopologyData)
ASSERT_EQ(lmp->atom->natoms, 23);
ASSERT_EQ(lmp->atom->map_tag_max, 26);
auto num_bond = lmp->atom->num_bond;
auto num_angle = lmp->atom->num_angle;
auto bond_atom = lmp->atom->bond_atom;
auto angle_atom1 = lmp->atom->angle_atom1;
auto angle_atom2 = lmp->atom->angle_atom2;
auto angle_atom3 = lmp->atom->angle_atom3;
auto *num_bond = lmp->atom->num_bond;
auto *num_angle = lmp->atom->num_angle;
auto *bond_atom = lmp->atom->bond_atom;
auto *angle_atom1 = lmp->atom->angle_atom1;
auto *angle_atom2 = lmp->atom->angle_atom2;
auto *angle_atom3 = lmp->atom->angle_atom3;
ASSERT_EQ(num_bond[GETIDX(1)], 2);
ASSERT_EQ(bond_atom[GETIDX(1)][0], 2);
ASSERT_EQ(bond_atom[GETIDX(1)][1], 3);

6
unittest/commands/test_set_property.cpp
View File

@ -85,7 +85,7 @@ TEST_F(SetTest, NoBoxNoAtoms)
command("create_atoms 1 single 0.5 0.5 0.5");
command("compute 0 all property/atom proc");
END_HIDE_OUTPUT();
auto compute = lmp->modify->get_compute_by_id("0");
auto *compute = lmp->modify->get_compute_by_id("0");
compute->compute_peratom();
ASSERT_EQ(compute->vector_atom[0], 0);
@ -119,7 +119,7 @@ TEST_F(SetTest, StylesTypes)
command("compute 1 all property/atom id type mol");
END_HIDE_OUTPUT();
auto compute = lmp->modify->get_compute_by_id("1");
auto *compute = lmp->modify->get_compute_by_id("1");
ASSERT_NE(compute, nullptr);
compute->compute_peratom();
@ -409,7 +409,7 @@ TEST_F(SetTest, EffPackage)
command("compute 2 all property/atom espin eradius");
END_HIDE_OUTPUT();
auto compute = lmp->modify->get_compute_by_id("2");
auto *compute = lmp->modify->get_compute_by_id("2");
ASSERT_NE(compute, nullptr);
compute->compute_peratom();

5
unittest/commands/test_variables.cpp
View File

@ -389,8 +389,9 @@ TEST_F(VariableTest, Expressions)
command("print \"${err2}\""););
TEST_FAILURE(".*ERROR on proc 0: Variable err3: Invalid power expression in variable formula.*",
command("print \"${err3}\""););
TEST_FAILURE(".*ERROR: Variable one: Mis-matched special function variable in variable formula.*",
command("print \"${isrt}\""););
TEST_FAILURE(
".*ERROR: Variable one: Mis-matched special function variable in variable formula.*",
command("print \"${isrt}\""););
TEST_FAILURE(".*ERROR: Variable vec4: index 11 exceeds vector size of 10.*",
command("print \"${xxxl}\""););
}

6
unittest/cplusplus/test_input_class.cpp
View File

@ -22,9 +22,9 @@ protected:
LAMMPS *lmp;
Input_commands()
{
const char * args[] = {"LAMMPS_test", nullptr};
char ** argv = (char**)args;
int argc = 1;
const char *args[] = {"LAMMPS_test", nullptr};
char **argv = (char **)args;
int argc = 1;
int flag;
MPI_Initialized(&flag);

24
unittest/cplusplus/test_lammps_class.cpp
View File

@ -21,9 +21,9 @@ protected:
LAMMPS *lmp;
LAMMPS_plain() : lmp(nullptr)
{
const char * args[] = {"LAMMPS_test", nullptr};
char ** argv = (char**)args;
int argc = 1;
const char *args[] = {"LAMMPS_test", nullptr};
char **argv = (char **)args;
int argc = 1;
int flag;
MPI_Initialized(&flag);
@ -37,7 +37,7 @@ protected:
LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-echo", "both", "-nocite"};
::testing::internal::CaptureStdout();
lmp = new LAMMPS(args, MPI_COMM_WORLD);
lmp = new LAMMPS(args, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
}
@ -157,9 +157,9 @@ protected:
LAMMPS *lmp;
LAMMPS_omp() : lmp(nullptr)
{
const char * args[] = {"LAMMPS_test", nullptr};
char ** argv = (char**)args;
int argc = 1;
const char *args[] = {"LAMMPS_test", nullptr};
char **argv = (char **)args;
int argc = 1;
int flag;
MPI_Initialized(&flag);
@ -238,9 +238,9 @@ protected:
LAMMPS *lmp;
LAMMPS_kokkos() : lmp(nullptr)
{
const char * args[] = {"LAMMPS_test", nullptr};
char ** argv = (char**)args;
int argc = 1;
const char *args[] = {"LAMMPS_test", nullptr};
char **argv = (char **)args;
int argc = 1;
int flag;
MPI_Initialized(&flag);
@ -330,7 +330,7 @@ TEST(LAMMPS_init, OpenMP)
LAMMPS::argv args = {"LAMMPS_init", "-in", "in.lammps_empty", "-log", "none", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = new LAMMPS(args, MPI_COMM_WORLD);
auto *lmp = new LAMMPS(args, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, ContainsRegex(".*using 2 OpenMP thread.*per MPI task.*"));
@ -361,7 +361,7 @@ TEST(LAMMPS_init, NoOpenMP)
LAMMPS::argv args = {"LAMMPS_init", "-in", "in.lammps_class_noomp", "-log", "none", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = new LAMMPS(args, MPI_COMM_WORLD);
auto *lmp = new LAMMPS(args, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, ContainsRegex(
".*OMP_NUM_THREADS environment is not set.*Defaulting to 1 thread.*"));

36
unittest/force-styles/test_angle_style.cpp
View File

@ -70,7 +70,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
// check if prerequisite styles are available
Info *info = new Info(lmp);
int nfail = 0;
for (auto &prerequisite : cfg.prerequisites) {
for (const auto &prerequisite : cfg.prerequisites) {
std::string style = prerequisite.second;
// this is a test for angle styles, so if the suffixed
@ -120,7 +120,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
command("variable input_dir index " + INPUT_FOLDER);
for (auto &pre_command : cfg.pre_commands) {
for (const auto &pre_command : cfg.pre_commands) {
command(pre_command);
}
@ -129,11 +129,11 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
command("angle_style " + cfg.angle_style);
for (auto &angle_coeff : cfg.angle_coeff) {
for (const auto &angle_coeff : cfg.angle_coeff) {
command("angle_coeff " + angle_coeff);
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
@ -176,12 +176,12 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
}
if ((cfg.angle_style.substr(0, 6) == "hybrid") || !lmp->force->angle->writedata) {
for (auto &angle_coeff : cfg.angle_coeff) {
for (const auto &angle_coeff : cfg.angle_coeff) {
command("angle_coeff " + angle_coeff);
}
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
@ -204,7 +204,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
command("variable newton_bond delete");
command("variable newton_bond index on");
for (auto &pre_command : cfg.pre_commands) {
for (const auto &pre_command : cfg.pre_commands) {
command(pre_command);
}
@ -214,10 +214,10 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file);
parse_input_script(input_file);
for (auto &angle_coeff : cfg.angle_coeff) {
for (const auto &angle_coeff : cfg.angle_coeff) {
command("angle_coeff " + angle_coeff);
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
command("run 0 post no");
@ -234,7 +234,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
for (auto &prerequisite : config.prerequisites) {
for (const auto &prerequisite : config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
return;
@ -253,7 +253,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// angle_coeff
block.clear();
for (auto &angle_coeff : config.angle_coeff) {
for (const auto &angle_coeff : config.angle_coeff) {
block += angle_coeff + "\n";
}
writer.emit_block("angle_coeff", block);
@ -277,14 +277,14 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit("init_energy", lmp->force->angle->energy);
// init_stress
auto stress = lmp->force->angle->virial;
auto *stress = lmp->force->angle->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("init_stress", block);
// init_forces
block.clear();
auto f = lmp->atom->f;
auto *f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -345,7 +345,7 @@ TEST(AngleStyle, plain)
double epsilon = test_config.epsilon;
ErrorStats stats;
auto angle = lmp->force->angle;
auto *angle = lmp->force->angle;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon);
@ -463,7 +463,7 @@ TEST(AngleStyle, omp)
double epsilon = 5.0 * test_config.epsilon;
ErrorStats stats;
auto angle = lmp->force->angle;
auto *angle = lmp->force->angle;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, 10 * epsilon);
@ -746,9 +746,9 @@ TEST(AngleStyle, extract)
GTEST_SKIP();
}
auto angle = lmp->force->angle;
void *ptr = nullptr;
int dim = 0;
auto *angle = lmp->force->angle;
void *ptr = nullptr;
int dim = 0;
for (auto extract : test_config.extract) {
ptr = angle->extract(extract.first.c_str(), dim);
EXPECT_NE(ptr, nullptr);

39
unittest/force-styles/test_bond_style.cpp
View File

@ -70,7 +70,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
// check if prerequisite styles are available
Info *info = new Info(lmp);
int nfail = 0;
for (auto &prerequisite : cfg.prerequisites) {
for (const auto &prerequisite : cfg.prerequisites) {
std::string style = prerequisite.second;
// this is a test for bond styles, so if the suffixed
@ -120,7 +120,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
command("variable input_dir index " + INPUT_FOLDER);
for (auto &pre_command : cfg.pre_commands) {
for (const auto &pre_command : cfg.pre_commands) {
command(pre_command);
}
@ -129,11 +129,11 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
command("bond_style " + cfg.bond_style);
for (auto &bond_coeff : cfg.bond_coeff) {
for (const auto &bond_coeff : cfg.bond_coeff) {
command("bond_coeff " + bond_coeff);
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
@ -176,12 +176,12 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
}
if ((cfg.bond_style.substr(0, 6) == "hybrid") || !lmp->force->bond->writedata) {
for (auto &bond_coeff : cfg.bond_coeff) {
for (const auto &bond_coeff : cfg.bond_coeff) {
command("bond_coeff " + bond_coeff);
}
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
@ -204,7 +204,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
command("variable newton_bond delete");
command("variable newton_bond index on");
for (auto &pre_command : cfg.pre_commands) {
for (const auto &pre_command : cfg.pre_commands) {
command(pre_command);
}
@ -214,10 +214,10 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file);
parse_input_script(input_file);
for (auto &bond_coeff : cfg.bond_coeff) {
for (const auto &bond_coeff : cfg.bond_coeff) {
command("bond_coeff " + bond_coeff);
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
command("run 0 post no");
@ -234,7 +234,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
for (auto &prerequisite : config.prerequisites) {
for (const auto &prerequisite : config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
return;
@ -253,7 +253,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// bond_coeff
block.clear();
for (auto &bond_coeff : config.bond_coeff) {
for (const auto &bond_coeff : config.bond_coeff) {
block += bond_coeff + "\n";
}
writer.emit_block("bond_coeff", block);
@ -277,14 +277,14 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit("init_energy", lmp->force->bond->energy);
// init_stress
auto stress = lmp->force->bond->virial;
auto *stress = lmp->force->bond->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("init_stress", block);
// init_forces
block.clear();
auto f = lmp->atom->f;
auto *f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -345,7 +345,7 @@ TEST(BondStyle, plain)
double epsilon = test_config.epsilon;
ErrorStats stats;
auto bond = lmp->force->bond;
auto *bond = lmp->force->bond;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", bond->virial, test_config.init_stress, epsilon);
@ -465,7 +465,7 @@ TEST(BondStyle, omp)
double epsilon = 5.0 * test_config.epsilon;
ErrorStats stats;
auto bond = lmp->force->bond;
auto *bond = lmp->force->bond;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", bond->virial, test_config.init_stress, 10 * epsilon);
@ -532,7 +532,6 @@ TEST(BondStyle, omp)
if (!verbose) ::testing::internal::GetCapturedStdout();
};
TEST(BondStyle, numdiff)
{
if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();
@ -652,7 +651,7 @@ TEST(BondStyle, single)
command("pair_coeff * *");
command("bond_style " + test_config.bond_style);
auto bond = lmp->force->bond;
auto *bond = lmp->force->bond;
for (auto &bond_coeff : test_config.bond_coeff) {
command("bond_coeff " + bond_coeff);
@ -860,9 +859,9 @@ TEST(BondStyle, extract)
GTEST_SKIP();
}
auto bond = lmp->force->bond;
void *ptr = nullptr;
int dim = 0;
auto *bond = lmp->force->bond;
void *ptr = nullptr;
int dim = 0;
for (auto extract : test_config.extract) {
ptr = bond->extract(extract.first.c_str(), dim);
EXPECT_NE(ptr, nullptr);

2
unittest/force-styles/test_config.h
View File

@ -96,7 +96,7 @@ public:
restart_vel.clear();
global_vector.clear();
}
TestConfig(const TestConfig &) = delete;
TestConfig(const TestConfig &) = delete;
TestConfig &operator=(const TestConfig &) = delete;
std::string tags_line() const

4
unittest/force-styles/test_config_reader.h
View File

@ -22,8 +22,8 @@ class TestConfigReader : public YamlReader<TestConfigReader> {
public:
TestConfigReader(TestConfig &config);
TestConfigReader() = delete;
const TestConfigReader & operator=(TestConfig &) = delete;
TestConfigReader() = delete;
const TestConfigReader &operator=(TestConfig &) = delete;
void skip_tests(const yaml_event_t &event);
void prerequisites(const yaml_event_t &event);

33
unittest/force-styles/test_dihedral_style.cpp
View File

@ -63,12 +63,12 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton = true)
{
LAMMPS *lmp = new LAMMPS(args, MPI_COMM_WORLD);
auto *lmp = new LAMMPS(args, MPI_COMM_WORLD);
// check if prerequisite styles are available
Info *info = new Info(lmp);
int nfail = 0;
for (auto &prerequisite : cfg.prerequisites) {
for (const auto &prerequisite : cfg.prerequisites) {
std::string style = prerequisite.second;
// this is a test for dihedral styles, so if the suffixed
@ -118,7 +118,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
command("variable input_dir index " + INPUT_FOLDER);
for (auto &pre_command : cfg.pre_commands) {
for (const auto &pre_command : cfg.pre_commands) {
command(pre_command);
}
@ -127,11 +127,11 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
command("dihedral_style " + cfg.dihedral_style);
for (auto &dihedral_coeff : cfg.dihedral_coeff) {
for (const auto &dihedral_coeff : cfg.dihedral_coeff) {
command("dihedral_coeff " + dihedral_coeff);
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
@ -174,12 +174,12 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
}
if ((cfg.dihedral_style.substr(0, 6) == "hybrid") || !lmp->force->dihedral->writedata) {
for (auto &dihedral_coeff : cfg.dihedral_coeff) {
for (const auto &dihedral_coeff : cfg.dihedral_coeff) {
command("dihedral_coeff " + dihedral_coeff);
}
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
@ -202,7 +202,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
command("variable newton_bond delete");
command("variable newton_bond index on");
for (auto &pre_command : cfg.pre_commands) {
for (const auto &pre_command : cfg.pre_commands) {
command(pre_command);
}
@ -221,10 +221,10 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file);
parse_input_script(input_file);
for (auto &dihedral_coeff : cfg.dihedral_coeff) {
for (const auto &dihedral_coeff : cfg.dihedral_coeff) {
command("dihedral_coeff " + dihedral_coeff);
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
command("run 0 post no");
@ -241,7 +241,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
for (auto &prerequisite : config.prerequisites) {
for (const auto &prerequisite : config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
return;
@ -260,7 +260,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// dihedral_coeff
block.clear();
for (auto &dihedral_coeff : config.dihedral_coeff) {
for (const auto &dihedral_coeff : config.dihedral_coeff) {
block += dihedral_coeff + "\n";
}
writer.emit_block("dihedral_coeff", block);
@ -278,14 +278,14 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit("init_energy", lmp->force->dihedral->energy);
// init_stress
auto stress = lmp->force->dihedral->virial;
auto *stress = lmp->force->dihedral->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("init_stress", block);
// init_forces
block.clear();
auto f = lmp->atom->f;
auto *f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -346,7 +346,7 @@ TEST(DihedralStyle, plain)
double epsilon = test_config.epsilon;
ErrorStats stats;
auto dihedral = lmp->force->dihedral;
auto *dihedral = lmp->force->dihedral;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", dihedral->virial, test_config.init_stress, epsilon);
@ -466,7 +466,7 @@ TEST(DihedralStyle, omp)
double epsilon = 5.0 * test_config.epsilon;
ErrorStats stats;
auto dihedral = lmp->force->dihedral;
auto *dihedral = lmp->force->dihedral;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", dihedral->virial, test_config.init_stress,
@ -534,7 +534,6 @@ TEST(DihedralStyle, omp)
if (!verbose) ::testing::internal::GetCapturedStdout();
};
TEST(DihedralStyle, numdiff)
{
if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();

34
unittest/force-styles/test_fix_timestep.cpp
View File

@ -71,7 +71,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_re
// check if prerequisite styles are available
Info *info = new Info(lmp);
int nfail = 0;
for (auto &prerequisite : cfg.prerequisites) {
for (const auto &prerequisite : cfg.prerequisites) {
std::string style = prerequisite.second;
// this is a test for fix styles, so if the suffixed
@ -97,7 +97,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_re
};
command("variable input_dir index " + INPUT_FOLDER);
for (auto &pre_command : cfg.pre_commands)
for (const auto &pre_command : cfg.pre_commands)
command(pre_command);
std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file);
@ -128,7 +128,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_re
command("group solute molecule 1:2");
command("group solvent molecule 3:5");
for (auto &post_command : cfg.post_commands)
for (const auto &post_command : cfg.post_commands)
command(post_command);
command("timestep 0.25");
@ -158,10 +158,10 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use
if (use_respa) command("run_style respa 2 1 bond 1 pair 2");
for (auto &post_command : cfg.post_commands)
for (const auto &post_command : cfg.post_commands)
command(post_command);
auto ifix = lmp->modify->get_fix_by_id("test");
auto *ifix = lmp->modify->get_fix_by_id("test");
if (ifix && !utils::strmatch(ifix->style, "^move")) {
// must be set to trigger calling Fix::reset_dt() with timestep
lmp->update->first_update = 1;
@ -198,16 +198,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// natoms
writer.emit("natoms", natoms);
auto ifix = lmp->modify->get_fix_by_id("test");
auto *ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
std::cerr << "ERROR: no fix defined with fix ID 'test'\n";
exit(1);
} else {
// run_stress, if enabled
if (ifix->thermo_virial) {
auto stress = ifix->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}",
stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]);
auto *stress = ifix->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}",
stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
}
@ -229,7 +229,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_pos
block.clear();
auto x = lmp->atom->x;
auto *x = lmp->atom->x;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, x[j][0], x[j][1], x[j][2]);
@ -238,7 +238,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_vel
block.clear();
auto v = lmp->atom->v;
auto *v = lmp->atom->v;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, v[j][0], v[j][1], v[j][2]);
@ -289,7 +289,7 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
auto ifix = lmp->modify->get_fix_by_id("test");
auto *ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
@ -317,8 +317,8 @@ TEST(FixTimestep, plain)
// check t_target for thermostats
int dim = -1;
double *ptr = (double *)ifix->extract("t_target", dim);
int dim = -1;
auto *ptr = (double *)ifix->extract("t_target", dim);
if ((ptr != nullptr) && (dim == 0)) {
int ivar = lmp->input->variable->find("t_target");
if (ivar >= 0) {
@ -583,7 +583,7 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
auto ifix = lmp->modify->get_fix_by_id("test");
auto *ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
@ -611,8 +611,8 @@ TEST(FixTimestep, omp)
// check t_target for thermostats
int dim = -1;
double *ptr = (double *)ifix->extract("t_target", dim);
int dim = -1;
auto *ptr = (double *)ifix->extract("t_target", dim);
if ((ptr != nullptr) && (dim == 0)) {
int ivar = lmp->input->variable->find("t_target");
if (ivar >= 0) {

30
unittest/force-styles/test_improper_style.cpp
View File

@ -70,7 +70,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
// check if prerequisite styles are available
Info *info = new Info(lmp);
int nfail = 0;
for (auto &prerequisite : cfg.prerequisites) {
for (const auto &prerequisite : cfg.prerequisites) {
std::string style = prerequisite.second;
// this is a test for improper styles, so if the suffixed
@ -120,7 +120,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
command("variable input_dir index " + INPUT_FOLDER);
for (auto &pre_command : cfg.pre_commands) {
for (const auto &pre_command : cfg.pre_commands) {
command(pre_command);
}
@ -129,11 +129,11 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
command("improper_style " + cfg.improper_style);
for (auto &improper_coeff : cfg.improper_coeff) {
for (const auto &improper_coeff : cfg.improper_coeff) {
command("improper_coeff " + improper_coeff);
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
@ -176,12 +176,12 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
}
if ((cfg.improper_style.substr(0, 6) == "hybrid") || !lmp->force->improper->writedata) {
for (auto &improper_coeff : cfg.improper_coeff) {
for (const auto &improper_coeff : cfg.improper_coeff) {
command("improper_coeff " + improper_coeff);
}
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
@ -204,7 +204,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
command("variable newton_bond delete");
command("variable newton_bond index on");
for (auto &pre_command : cfg.pre_commands) {
for (const auto &pre_command : cfg.pre_commands) {
command(pre_command);
}
@ -214,10 +214,10 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file);
parse_input_script(input_file);
for (auto &improper_coeff : cfg.improper_coeff) {
for (const auto &improper_coeff : cfg.improper_coeff) {
command("improper_coeff " + improper_coeff);
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
command("run 0 post no");
@ -234,7 +234,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
for (auto &prerequisite : config.prerequisites) {
for (const auto &prerequisite : config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
return;
@ -253,7 +253,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// improper_coeff
block.clear();
for (auto &improper_coeff : config.improper_coeff) {
for (const auto &improper_coeff : config.improper_coeff) {
block += improper_coeff + "\n";
}
writer.emit_block("improper_coeff", block);
@ -271,14 +271,14 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit("init_energy", lmp->force->improper->energy);
// init_stress
auto stress = lmp->force->improper->virial;
auto *stress = lmp->force->improper->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("init_stress", block);
// init_forces
block.clear();
auto f = lmp->atom->f;
auto *f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -339,7 +339,7 @@ TEST(ImproperStyle, plain)
double epsilon = test_config.epsilon;
ErrorStats stats;
auto improper = lmp->force->improper;
auto *improper = lmp->force->improper;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress, epsilon);
@ -459,7 +459,7 @@ TEST(ImproperStyle, omp)
double epsilon = 5.0 * test_config.epsilon;
ErrorStats stats;
auto improper = lmp->force->improper;
auto *improper = lmp->force->improper;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress,

2
unittest/force-styles/test_main.cpp
View File

@ -130,7 +130,7 @@ void write_yaml_header(YamlWriter *writer, TestConfig *cfg, const char *version)
// skip tests
block.clear();
for (auto &skip : cfg->skip_tests) {
for (const auto &skip : cfg->skip_tests) {
if (block.empty())
block = skip;
else

16
unittest/force-styles/test_main.h
View File

@ -14,9 +14,9 @@
#ifndef TEST_MAIN_H
#define TEST_MAIN_H
#include "test_config.h"
#include "lammps.h"
#include "atom.h"
#include "lammps.h"
#include "test_config.h"
#include <string>
#include <vector>
@ -37,9 +37,13 @@ void write_yaml_header(class YamlWriter *writer, TestConfig *cfg, const char *ve
EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps); \
} while (0);
void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & expected_stress, double epsilon);
void EXPECT_FORCES(const std::string & name, LAMMPS_NS::Atom * atom, const std::vector<coord_t> & f_ref, double epsilon);
void EXPECT_POSITIONS(const std::string & name, LAMMPS_NS::Atom * atom, const std::vector<coord_t> & x_ref, double epsilon);
void EXPECT_VELOCITIES(const std::string & name, LAMMPS_NS::Atom * atom, const std::vector<coord_t> & v_ref, double epsilon);
void EXPECT_STRESS(const std::string &name, double *stress, const stress_t &expected_stress,
double epsilon);
void EXPECT_FORCES(const std::string &name, LAMMPS_NS::Atom *atom,
const std::vector<coord_t> &f_ref, double epsilon);
void EXPECT_POSITIONS(const std::string &name, LAMMPS_NS::Atom *atom,
const std::vector<coord_t> &x_ref, double epsilon);
void EXPECT_VELOCITIES(const std::string &name, LAMMPS_NS::Atom *atom,
const std::vector<coord_t> &v_ref, double epsilon);
#endif

36
unittest/force-styles/test_pair_style.cpp
View File

@ -71,7 +71,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
// check if prerequisite styles are available
Info *info = new Info(lmp);
int nfail = 0;
for (auto &prerequisite : cfg.prerequisites) {
for (const auto &prerequisite : cfg.prerequisites) {
std::string style = prerequisite.second;
// this is a test for pair styles, so if the suffixed
@ -122,7 +122,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
command("variable input_dir index " + INPUT_FOLDER);
for (auto &pre_command : cfg.pre_commands) {
for (const auto &pre_command : cfg.pre_commands) {
command(pre_command);
}
@ -131,7 +131,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
command("pair_style " + cfg.pair_style);
for (auto &pair_coeff : cfg.pair_coeff) {
for (const auto &pair_coeff : cfg.pair_coeff) {
command("pair_coeff " + pair_coeff);
}
@ -142,7 +142,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
command("pair_modify table 0");
command("pair_modify table/disp 0");
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
@ -188,12 +188,12 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool nofdotr = false, bo
command("pair_style " + cfg.pair_style);
}
if (!lmp->force->pair->restartinfo || !lmp->force->pair->writedata) {
for (auto &pair_coeff : cfg.pair_coeff) {
for (const auto &pair_coeff : cfg.pair_coeff) {
command("pair_coeff " + pair_coeff);
}
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
if (nofdotr) command("pair_modify nofdotr");
@ -217,7 +217,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
command("variable newton_pair delete");
command("variable newton_pair index on");
for (auto &pre_command : cfg.pre_commands) {
for (const auto &pre_command : cfg.pre_commands) {
command(pre_command);
}
@ -227,10 +227,10 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file);
parse_input_script(input_file);
for (auto &pair_coeff : cfg.pair_coeff) {
for (const auto &pair_coeff : cfg.pair_coeff) {
command("pair_coeff " + pair_coeff);
}
for (auto &post_command : cfg.post_commands) {
for (const auto &post_command : cfg.post_commands) {
command(post_command);
}
command("run 0 post no");
@ -287,7 +287,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit("init_coul", lmp->force->pair->eng_coul);
// init_stress
auto stress = lmp->force->pair->virial;
auto *stress = lmp->force->pair->virial;
// avoid false positives on tiny stresses. force to zero instead.
for (int i = 0; i < 6; ++i)
if (fabs(stress[i]) < 1.0e-13) stress[i] = 0.0;
@ -297,7 +297,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_forces
block.clear();
auto f = lmp->atom->f;
auto *f = lmp->atom->f;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -367,7 +367,7 @@ TEST(PairStyle, plain)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
auto pair = lmp->force->pair;
auto *pair = lmp->force->pair;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", pair->virial, test_config.init_stress, epsilon);
@ -547,7 +547,7 @@ TEST(PairStyle, omp)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
auto pair = lmp->force->pair;
auto *pair = lmp->force->pair;
ErrorStats stats;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
@ -679,7 +679,7 @@ TEST(PairStyle, kokkos_omp)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
auto pair = lmp->force->pair;
auto *pair = lmp->force->pair;
ErrorStats stats;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
@ -821,7 +821,7 @@ TEST(PairStyle, gpu)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
ErrorStats stats;
auto pair = lmp->force->pair;
auto *pair = lmp->force->pair;
EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress, 10 * epsilon);
@ -902,7 +902,7 @@ TEST(PairStyle, intel)
ASSERT_EQ(lmp->atom->natoms, nlocal);
ErrorStats stats;
auto pair = lmp->force->pair;
auto *pair = lmp->force->pair;
EXPECT_FORCES("init_forces", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress", pair->virial, test_config.init_stress, 10 * epsilon);
@ -973,7 +973,7 @@ TEST(PairStyle, opt)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
ErrorStats stats;
auto pair = lmp->force->pair;
auto *pair = lmp->force->pair;
EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress", pair->virial, test_config.init_stress, 10 * epsilon);
@ -1284,7 +1284,7 @@ TEST(PairStyle, extract)
GTEST_SKIP();
}
auto pair = lmp->force->pair;
auto *pair = lmp->force->pair;
if (!pair->compute_flag) {
std::cerr << "Pair style disabled" << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();

6
unittest/force-styles/yaml_writer.h
View File

@ -22,9 +22,9 @@ class YamlWriter {
public:
YamlWriter(const char *outfile);
virtual ~YamlWriter();
YamlWriter() = delete;
YamlWriter(const YamlWriter &) = delete;
const YamlWriter & operator=(const YamlWriter &) = delete;
YamlWriter() = delete;
YamlWriter(const YamlWriter &) = delete;
const YamlWriter &operator=(const YamlWriter &) = delete;
// emitters
void emit(const std::string &key, const double value);

4
unittest/formats/compressed_dump_test.h
View File

@ -101,8 +101,8 @@ public:
{
BEGIN_HIDE_OUTPUT();
std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
std::string cmdline =
fmt::format("\"{}\" -d -c {} > {}", COMPRESS_EXECUTABLE, compressed_file, converted_file);
std::string cmdline = fmt::format("\"{}\" -d -c {} > {}", COMPRESS_EXECUTABLE,
compressed_file, converted_file);
system(cmdline.c_str());
END_HIDE_OUTPUT();
return converted_file;

206
unittest/formats/test_atom_styles.cpp
View File

@ -553,8 +553,8 @@ TEST_F(AtomStyleTest, atomic)
ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
ASSERT_EQ(lmp->atom->ntypes, 2);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
@ -642,7 +642,7 @@ TEST_F(AtomStyleTest, atomic)
command("replicate 2 2 2");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->map_tag_max, 16);
x = lmp->atom->x;
x = lmp->atom->x;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
@ -870,9 +870,9 @@ TEST_F(AtomStyleTest, charge)
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 4);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto q = lmp->atom->q;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
auto *q = lmp->atom->q;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
@ -1056,10 +1056,10 @@ TEST_F(AtomStyleTest, sphere)
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 4);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto rmass = lmp->atom->rmass;
auto omega = lmp->atom->omega;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
auto *rmass = lmp->atom->rmass;
auto *omega = lmp->atom->omega;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
@ -1243,13 +1243,13 @@ TEST_F(AtomStyleTest, ellipsoid)
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 6);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto type = lmp->atom->type;
auto ellipsoid = lmp->atom->ellipsoid;
auto rmass = lmp->atom->rmass;
auto avec = dynamic_cast<AtomVecEllipsoid *>(lmp->atom->avec);
auto bonus = avec->bonus;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
auto *type = lmp->atom->type;
auto *ellipsoid = lmp->atom->ellipsoid;
auto *rmass = lmp->atom->rmass;
auto *avec = dynamic_cast<AtomVecEllipsoid *>(lmp->atom->avec);
auto *bonus = avec->bonus;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
@ -1571,13 +1571,13 @@ TEST_F(AtomStyleTest, line)
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 6);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto type = lmp->atom->type;
auto line = lmp->atom->line;
auto rmass = lmp->atom->rmass;
auto avec = dynamic_cast<AtomVecLine *>(lmp->atom->avec);
auto bonus = avec->bonus;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
auto *type = lmp->atom->type;
auto *line = lmp->atom->line;
auto *rmass = lmp->atom->rmass;
auto *avec = dynamic_cast<AtomVecLine *>(lmp->atom->avec);
auto *bonus = avec->bonus;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][2], 0.0, EPSILON);
@ -1853,14 +1853,14 @@ TEST_F(AtomStyleTest, tri)
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 6);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto type = lmp->atom->type;
auto tri = lmp->atom->tri;
auto rmass = lmp->atom->rmass;
auto radius = lmp->atom->radius;
auto avec = dynamic_cast<AtomVecTri *>(lmp->atom->avec);
auto bonus = avec->bonus;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
auto *type = lmp->atom->type;
auto *tri = lmp->atom->tri;
auto *rmass = lmp->atom->rmass;
auto *radius = lmp->atom->radius;
auto *avec = dynamic_cast<AtomVecTri *>(lmp->atom->avec);
auto *bonus = avec->bonus;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
@ -2180,7 +2180,7 @@ TEST_F(AtomStyleTest, body_nparticle)
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
auto avec = dynamic_cast<AtomVecBody *>(lmp->atom->avec);
auto *avec = dynamic_cast<AtomVecBody *>(lmp->atom->avec);
ASSERT_NE(lmp->atom->avec, nullptr);
ASSERT_NE(avec->bptr, nullptr);
ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle"));
@ -2265,14 +2265,14 @@ TEST_F(AtomStyleTest, body_nparticle)
ASSERT_NE(lmp->atom->radius, nullptr);
ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto type = lmp->atom->type;
auto body = lmp->atom->body;
auto rmass = lmp->atom->rmass;
auto radius = lmp->atom->radius;
auto angmom = lmp->atom->angmom;
auto bonus = avec->bonus;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
auto *type = lmp->atom->type;
auto *body = lmp->atom->body;
auto *rmass = lmp->atom->rmass;
auto *radius = lmp->atom->radius;
auto *angmom = lmp->atom->angmom;
auto *bonus = avec->bonus;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
@ -2832,9 +2832,9 @@ TEST_F(AtomStyleTest, template)
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 12);
auto molecule = lmp->atom->molecule;
auto molindex = lmp->atom->molindex;
auto molatom = lmp->atom->molatom;
auto *molecule = lmp->atom->molecule;
auto *molindex = lmp->atom->molindex;
auto *molatom = lmp->atom->molatom;
ASSERT_EQ(molecule[GETIDX(1)], 1);
ASSERT_EQ(molecule[GETIDX(2)], 1);
@ -2933,9 +2933,9 @@ TEST_F(AtomStyleTest, template)
ASSERT_EQ(molatom[GETIDX(11)], -1);
ASSERT_EQ(molatom[GETIDX(12)], -1);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto type = lmp->atom->type;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
auto *type = lmp->atom->type;
EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(10)][1], -2.0, EPSILON);
@ -3147,7 +3147,7 @@ TEST_F(AtomStyleTest, template_charge)
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
auto hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
auto *hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
ASSERT_EQ(hybrid->nstyles, 2);
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template"));
@ -3247,9 +3247,9 @@ TEST_F(AtomStyleTest, template_charge)
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 12);
auto molecule = lmp->atom->molecule;
auto molindex = lmp->atom->molindex;
auto molatom = lmp->atom->molatom;
auto *molecule = lmp->atom->molecule;
auto *molindex = lmp->atom->molindex;
auto *molatom = lmp->atom->molatom;
ASSERT_EQ(molecule[GETIDX(1)], 1);
ASSERT_EQ(molecule[GETIDX(2)], 1);
@ -3348,10 +3348,10 @@ TEST_F(AtomStyleTest, template_charge)
ASSERT_EQ(molatom[GETIDX(11)], -1);
ASSERT_EQ(molatom[GETIDX(12)], -1);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto type = lmp->atom->type;
auto q = lmp->atom->q;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
auto *type = lmp->atom->type;
auto *q = lmp->atom->q;
EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(10)][1], -2.0, EPSILON);
@ -3655,9 +3655,9 @@ TEST_F(AtomStyleTest, bond)
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 6);
auto num_bond = lmp->atom->num_bond;
auto bond_type = lmp->atom->bond_type;
auto bond_atom = lmp->atom->bond_atom;
auto *num_bond = lmp->atom->num_bond;
auto *bond_type = lmp->atom->bond_type;
auto *bond_atom = lmp->atom->bond_atom;
ASSERT_EQ(num_bond[GETIDX(1)], 2);
ASSERT_EQ(num_bond[GETIDX(2)], 0);
@ -3714,12 +3714,12 @@ TEST_F(AtomStyleTest, bond)
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 6);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto type = lmp->atom->type;
num_bond = lmp->atom->num_bond;
bond_type = lmp->atom->bond_type;
bond_atom = lmp->atom->bond_atom;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
auto *type = lmp->atom->type;
num_bond = lmp->atom->num_bond;
bond_type = lmp->atom->bond_type;
bond_atom = lmp->atom->bond_atom;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
@ -4013,14 +4013,14 @@ TEST_F(AtomStyleTest, angle)
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 6);
auto num_bond = lmp->atom->num_bond;
auto bond_type = lmp->atom->bond_type;
auto bond_atom = lmp->atom->bond_atom;
auto num_angle = lmp->atom->num_angle;
auto angle_type = lmp->atom->angle_type;
auto angle_atom1 = lmp->atom->angle_atom1;
auto angle_atom2 = lmp->atom->angle_atom2;
auto angle_atom3 = lmp->atom->angle_atom3;
auto *num_bond = lmp->atom->num_bond;
auto *bond_type = lmp->atom->bond_type;
auto *bond_atom = lmp->atom->bond_atom;
auto *num_angle = lmp->atom->num_angle;
auto *angle_type = lmp->atom->angle_type;
auto *angle_atom1 = lmp->atom->angle_atom1;
auto *angle_atom2 = lmp->atom->angle_atom2;
auto *angle_atom3 = lmp->atom->angle_atom3;
ASSERT_EQ(num_bond[GETIDX(1)], 2);
ASSERT_EQ(num_bond[GETIDX(2)], 0);
@ -4107,9 +4107,9 @@ TEST_F(AtomStyleTest, angle)
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 6);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto type = lmp->atom->type;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
auto *type = lmp->atom->type;
num_bond = lmp->atom->num_bond;
bond_atom = lmp->atom->bond_atom;
num_angle = lmp->atom->num_angle;
@ -4288,7 +4288,7 @@ TEST_F(AtomStyleTest, full_ellipsoid)
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
auto hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
auto *hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
ASSERT_EQ(hybrid->nstyles, 2);
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("full"));
@ -4398,15 +4398,15 @@ TEST_F(AtomStyleTest, full_ellipsoid)
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 6);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto q = lmp->atom->q;
auto type = lmp->atom->type;
auto ellipsoid = lmp->atom->ellipsoid;
auto rmass = lmp->atom->rmass;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
auto *q = lmp->atom->q;
auto *type = lmp->atom->type;
auto *ellipsoid = lmp->atom->ellipsoid;
auto *rmass = lmp->atom->rmass;
auto avec = dynamic_cast<AtomVecEllipsoid *>(hybrid->styles[1]);
auto bonus = avec->bonus;
auto *avec = dynamic_cast<AtomVecEllipsoid *>(hybrid->styles[1]);
auto *bonus = avec->bonus;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
@ -4768,9 +4768,9 @@ TEST_F(AtomStyleTest, property_atom)
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_ARRAY);
ASSERT_EQ(lmp->atom->map_tag_max, 4);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto q = lmp->atom->q;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
auto *q = lmp->atom->q;
EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
@ -4805,10 +4805,10 @@ TEST_F(AtomStyleTest, property_atom)
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
auto rmass = lmp->atom->rmass;
auto one = lmp->atom->ivector[0];
auto two = lmp->atom->dvector[0];
auto three = lmp->atom->dvector[1];
auto *rmass = lmp->atom->rmass;
auto *one = lmp->atom->ivector[0];
auto *two = lmp->atom->dvector[0];
auto *three = lmp->atom->dvector[1];
EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON);
EXPECT_NEAR(rmass[GETIDX(2)], 4.0, EPSILON);
@ -4939,7 +4939,7 @@ TEST_F(AtomStyleTest, oxdna)
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
auto hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
auto *hybrid = dynamic_cast<AtomVecHybrid *>(lmp->atom->avec);
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
ASSERT_EQ(hybrid->nstyles, 3);
ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("bond"));
@ -5152,14 +5152,14 @@ TEST_F(AtomStyleTest, oxdna)
ASSERT_NE(lmp->atom->mass_setflag, nullptr);
ASSERT_NE(lmp->atom->id5p, nullptr);
auto x = lmp->atom->x;
auto v = lmp->atom->v;
auto type = lmp->atom->type;
auto ellipsoid = lmp->atom->ellipsoid;
auto rmass = lmp->atom->rmass;
auto *x = lmp->atom->x;
auto *v = lmp->atom->v;
auto *type = lmp->atom->type;
auto *ellipsoid = lmp->atom->ellipsoid;
auto *rmass = lmp->atom->rmass;
auto avec = dynamic_cast<AtomVecEllipsoid *>(hybrid->styles[1]);
auto bonus = avec->bonus;
auto *avec = dynamic_cast<AtomVecEllipsoid *>(hybrid->styles[1]);
auto *bonus = avec->bonus;
EXPECT_NEAR(x[GETIDX(1)][0], -0.33741452300167507, EPSILON);
EXPECT_NEAR(x[GETIDX(1)][1], -0.43708835412476305, EPSILON);
@ -5328,10 +5328,10 @@ TEST_F(AtomStyleTest, oxdna)
EXPECT_NEAR(bonus[9].quat[2], 0.9849325709665359, EPSILON);
EXPECT_NEAR(bonus[9].quat[3], -0.0516705065113425, EPSILON);
auto num_bond = lmp->atom->num_bond;
auto bond_type = lmp->atom->bond_type;
auto bond_atom = lmp->atom->bond_atom;
auto id5p = lmp->atom->id5p;
auto *num_bond = lmp->atom->num_bond;
auto *bond_type = lmp->atom->bond_type;
auto *bond_atom = lmp->atom->bond_atom;
auto *id5p = lmp->atom->id5p;
ASSERT_EQ(num_bond[GETIDX(1)], 1);
ASSERT_EQ(num_bond[GETIDX(2)], 1);

102
unittest/formats/test_dump_atom_compressed.cpp
View File

@ -93,15 +93,15 @@ TEST_F(DumpAtomCompressTest, compressed_multi_file_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_run1_*.melt";
auto base_name_0 = "multi_file_run1_0.melt";
auto base_name_1 = "multi_file_run1_1.melt";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
const auto *base_name = "multi_file_run1_*.melt";
const auto *base_name_0 = "multi_file_run1_0.melt";
const auto *base_name_1 = "multi_file_run1_1.melt";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
if (compression_style == "atom/zstd") {
generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "checksum no", 1);
@ -133,15 +133,15 @@ TEST_F(DumpAtomCompressTest, compressed_multi_file_with_pad_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_pad_run1_*.melt";
auto base_name_0 = "multi_file_pad_run1_000.melt";
auto base_name_1 = "multi_file_pad_run1_001.melt";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
const auto *base_name = "multi_file_pad_run1_*.melt";
const auto *base_name_0 = "multi_file_pad_run1_000.melt";
const auto *base_name_1 = "multi_file_pad_run1_001.melt";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
generate_text_and_compressed_dump(text_file, compressed_file, "", "pad 3", 1);
@ -174,18 +174,18 @@ TEST_F(DumpAtomCompressTest, compressed_multi_file_with_maxfiles_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_maxfiles_run1_*.melt";
auto base_name_0 = "multi_file_maxfiles_run1_0.melt";
auto base_name_1 = "multi_file_maxfiles_run1_1.melt";
auto base_name_2 = "multi_file_maxfiles_run1_2.melt";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto text_file_2 = text_dump_filename(base_name_2);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto compressed_file_2 = compressed_dump_filename(base_name_2);
const auto *base_name = "multi_file_maxfiles_run1_*.melt";
const auto *base_name_0 = "multi_file_maxfiles_run1_0.melt";
const auto *base_name_1 = "multi_file_maxfiles_run1_1.melt";
const auto *base_name_2 = "multi_file_maxfiles_run1_2.melt";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto text_file_2 = text_dump_filename(base_name_2);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto compressed_file_2 = compressed_dump_filename(base_name_2);
generate_text_and_compressed_dump(text_file, compressed_file, "", "maxfiles 2", 2);
@ -220,9 +220,9 @@ TEST_F(DumpAtomCompressTest, compressed_with_units_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "with_units_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *base_name = "with_units_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no units yes", 0);
@ -244,9 +244,9 @@ TEST_F(DumpAtomCompressTest, compressed_with_time_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "with_time_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *base_name = "with_time_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no time yes", 0);
@ -268,9 +268,9 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "tri_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *base_name = "tri_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
enable_triclinic();
generate_text_and_compressed_dump(text_file, compressed_file, "", "", 0);
@ -293,9 +293,9 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_with_units_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "tri_with_units_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *base_name = "tri_with_units_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
enable_triclinic();
generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no units yes", 0);
@ -318,9 +318,9 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_with_time_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "tri_with_time_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *base_name = "tri_with_time_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
enable_triclinic();
generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no time yes", 0);
@ -343,9 +343,9 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_with_image_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "tri_with_image_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *base_name = "tri_with_image_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
enable_triclinic();
generate_text_and_compressed_dump(text_file, compressed_file, "", "image yes", 0);
@ -396,9 +396,9 @@ TEST_F(DumpAtomCompressTest, compressed_modify_clevel_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "modify_clevel_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *base_name = "modify_clevel_run0.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "compression_level 3",
0);

24
unittest/formats/test_dump_cfg.cpp
View File

@ -51,8 +51,8 @@ TEST_F(DumpCfgTest, invalid_options)
TEST_F(DumpCfgTest, require_multifile)
{
auto dump_file = "dump.melt.cfg_run.cfg";
auto fields =
const auto *dump_file = "dump.melt.cfg_run.cfg";
const auto *fields =
"mass type xs ys zs id proc procp1 x y z ix iy iz xu yu zu xsu ysu zsu vx vy vz fx fy fz";
BEGIN_HIDE_OUTPUT();
@ -64,8 +64,8 @@ TEST_F(DumpCfgTest, require_multifile)
TEST_F(DumpCfgTest, run0)
{
auto dump_file = "dump_cfg_run*.melt.cfg";
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *dump_file = "dump_cfg_run*.melt.cfg";
const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
generate_dump(dump_file, fields, "", 0);
@ -78,8 +78,8 @@ TEST_F(DumpCfgTest, run0)
TEST_F(DumpCfgTest, write_dump)
{
auto dump_file = "dump_cfg_run*.melt.cfg";
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *dump_file = "dump_cfg_run*.melt.cfg";
const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
BEGIN_HIDE_OUTPUT();
command("run 0 post no");
@ -105,8 +105,8 @@ TEST_F(DumpCfgTest, write_dump)
TEST_F(DumpCfgTest, unwrap_run0)
{
auto dump_file = "dump_cfg_unwrap_run*.melt.cfg";
auto fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *dump_file = "dump_cfg_unwrap_run*.melt.cfg";
const auto *fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
generate_dump(dump_file, fields, "", 0);
@ -119,8 +119,8 @@ TEST_F(DumpCfgTest, unwrap_run0)
TEST_F(DumpCfgTest, no_buffer_run0)
{
auto dump_file = "dump_cfg_no_buffer_run*.melt.cfg";
auto fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *dump_file = "dump_cfg_no_buffer_run*.melt.cfg";
const auto *fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
generate_dump(dump_file, fields, "buffer no", 0);
@ -133,8 +133,8 @@ TEST_F(DumpCfgTest, no_buffer_run0)
TEST_F(DumpCfgTest, no_unwrap_no_buffer_run0)
{
auto dump_file = "dump_cfg_no_unwrap_no_buffer_run*.melt.cfg";
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *dump_file = "dump_cfg_no_unwrap_no_buffer_run*.melt.cfg";
const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
generate_dump(dump_file, fields, "buffer no", 0);

114
unittest/formats/test_dump_cfg_compressed.cpp
View File

@ -35,14 +35,14 @@ TEST_F(DumpCfgCompressTest, compressed_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "run*.melt.cfg";
const auto *base_name = "run*.melt.cfg";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto base_name_0 = "run0.melt.cfg";
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *base_name_0 = "run0.melt.cfg";
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
if (compression_style == "cfg/zstd") {
generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "",
@ -69,14 +69,14 @@ TEST_F(DumpCfgCompressTest, compressed_no_buffer_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "no_buffer_run*.melt.cfg";
const auto *base_name = "no_buffer_run*.melt.cfg";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto base_name_0 = "no_buffer_run0.melt.cfg";
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *base_name_0 = "no_buffer_run0.melt.cfg";
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
if (compression_style == "cfg/zstd") {
generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "buffer no",
@ -103,14 +103,14 @@ TEST_F(DumpCfgCompressTest, compressed_unwrap_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "unwrap_run*.melt.cfg";
const auto *base_name = "unwrap_run*.melt.cfg";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto base_name_0 = "unwrap_run0.melt.cfg";
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *base_name_0 = "unwrap_run0.melt.cfg";
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
const auto *fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
generate_text_and_compressed_dump(text_files, compressed_files, fields, "", 0);
@ -132,16 +132,16 @@ TEST_F(DumpCfgCompressTest, compressed_multi_file_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_run1_*.melt.cfg";
auto base_name_0 = "multi_file_run1_0.melt.cfg";
auto base_name_1 = "multi_file_run1_1.melt.cfg";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *base_name = "multi_file_run1_*.melt.cfg";
const auto *base_name_0 = "multi_file_run1_0.melt.cfg";
const auto *base_name_1 = "multi_file_run1_1.melt.cfg";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
if (compression_style == "cfg/zstd") {
generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "",
@ -174,16 +174,16 @@ TEST_F(DumpCfgCompressTest, compressed_multi_file_with_pad_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_pad_run1_*.melt.cfg";
auto base_name_0 = "multi_file_pad_run1_000.melt.cfg";
auto base_name_1 = "multi_file_pad_run1_001.melt.cfg";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *base_name = "multi_file_pad_run1_*.melt.cfg";
const auto *base_name_0 = "multi_file_pad_run1_000.melt.cfg";
const auto *base_name_1 = "multi_file_pad_run1_001.melt.cfg";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
generate_text_and_compressed_dump(text_file, compressed_file, fields, "pad 3", 1);
@ -216,19 +216,19 @@ TEST_F(DumpCfgCompressTest, compressed_multi_file_with_maxfiles_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_maxfiles_run1_*.melt.cfg";
auto base_name_0 = "multi_file_maxfiles_run1_0.melt.cfg";
auto base_name_1 = "multi_file_maxfiles_run1_1.melt.cfg";
auto base_name_2 = "multi_file_maxfiles_run1_2.melt.cfg";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto text_file_2 = text_dump_filename(base_name_2);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto compressed_file_2 = compressed_dump_filename(base_name_2);
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *base_name = "multi_file_maxfiles_run1_*.melt.cfg";
const auto *base_name_0 = "multi_file_maxfiles_run1_0.melt.cfg";
const auto *base_name_1 = "multi_file_maxfiles_run1_1.melt.cfg";
const auto *base_name_2 = "multi_file_maxfiles_run1_2.melt.cfg";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto text_file_2 = text_dump_filename(base_name_2);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto compressed_file_2 = compressed_dump_filename(base_name_2);
const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
generate_text_and_compressed_dump(text_file, compressed_file, fields, "maxfiles 2", 2);
@ -263,7 +263,7 @@ TEST_F(DumpCfgCompressTest, compressed_modify_bad_param)
{
if (compression_style != "cfg/gz") GTEST_SKIP();
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id1 all {} 1 {} {}", compression_style,
compressed_dump_filename("modify_bad_param_run0_*.melt.cfg"), fields));
@ -278,7 +278,7 @@ TEST_F(DumpCfgCompressTest, compressed_modify_multi_bad_param)
{
if (compression_style != "cfg/gz") GTEST_SKIP();
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id1 all {} 1 {} {}", compression_style,
compressed_dump_filename("modify_multi_bad_param_run0_*.melt.cfg"),
@ -294,13 +294,13 @@ TEST_F(DumpCfgCompressTest, compressed_modify_clevel_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "modify_clevel_run*.melt.cfg";
auto base_name_0 = "modify_clevel_run0.melt.cfg";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
const auto *base_name = "modify_clevel_run*.melt.cfg";
const auto *base_name_0 = "modify_clevel_run0.melt.cfg";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
const auto *fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "",
"compression_level 3", 0);

50
unittest/formats/test_dump_custom.cpp
View File

@ -111,7 +111,7 @@ public:
TEST_F(DumpCustomTest, run1)
{
auto dump_file = dump_filename("run1");
auto fields =
const auto *fields =
"id type proc procp1 mass x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
generate_dump(dump_file, fields, "units yes", 1);
@ -128,8 +128,8 @@ TEST_F(DumpCustomTest, run1)
TEST_F(DumpCustomTest, thresh_run0)
{
auto dump_file = dump_filename("thresh_run0");
auto fields = "id type x y z";
auto dump_file = dump_filename("thresh_run0");
const auto *fields = "id type x y z";
generate_dump(dump_file, fields, "units yes thresh x < 1 thresh y < 1 thresh z < 1", 0);
@ -149,8 +149,8 @@ TEST_F(DumpCustomTest, compute_run0)
command("compute comp all property/atom x y z");
END_HIDE_OUTPUT();
auto dump_file = dump_filename("compute_run0");
auto fields = "id type x y z c_comp[1] c_comp[2] c_comp[3]";
auto dump_file = dump_filename("compute_run0");
const auto *fields = "id type x y z c_comp[1] c_comp[2] c_comp[3]";
generate_dump(dump_file, fields, "units yes", 0);
@ -172,8 +172,8 @@ TEST_F(DumpCustomTest, fix_run0)
command("fix numdiff all numdiff 1 0.0001");
END_HIDE_OUTPUT();
auto dump_file = dump_filename("fix_run0");
auto fields = "id x y z f_numdiff[1] f_numdiff[2] f_numdiff[3]";
auto dump_file = dump_filename("fix_run0");
const auto *fields = "id x y z f_numdiff[1] f_numdiff[2] f_numdiff[3]";
generate_dump(dump_file, fields, "units yes", 0);
@ -194,8 +194,8 @@ TEST_F(DumpCustomTest, custom_run0)
command("compute 1 all property/atom i_flag1 d_flag2");
END_HIDE_OUTPUT();
auto dump_file = dump_filename("custom_run0");
auto fields = "id x y z i_flag1 d_flag2";
auto dump_file = dump_filename("custom_run0");
const auto *fields = "id x y z i_flag1 d_flag2";
generate_dump(dump_file, fields, "units yes", 0);
@ -215,7 +215,8 @@ TEST_F(DumpCustomTest, binary_run1)
auto text_file = text_dump_filename("run1");
auto binary_file = binary_dump_filename("run1");
auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
const auto *fields =
"id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
generate_text_and_binary_dump(text_file, binary_file, fields, "units yes", 1);
@ -234,7 +235,8 @@ TEST_F(DumpCustomTest, binary_run1)
TEST_F(DumpCustomTest, triclinic_run1)
{
auto dump_file = dump_filename("tri_run1");
auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
const auto *fields =
"id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
enable_triclinic();
@ -254,9 +256,9 @@ TEST_F(DumpCustomTest, binary_triclinic_run1)
{
if (!BINARY2TXT_EXECUTABLE) GTEST_SKIP();
auto text_file = text_dump_filename("tri_run1");
auto binary_file = binary_dump_filename("tri_run1");
auto fields = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz";
auto text_file = text_dump_filename("tri_run1");
auto binary_file = binary_dump_filename("tri_run1");
const auto *fields = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz";
enable_triclinic();
@ -281,8 +283,8 @@ TEST_F(DumpCustomTest, with_variable_run1)
command("variable p atom (c_1%10)+1");
END_HIDE_OUTPUT();
auto dump_file = dump_filename("with_variable_run1");
auto fields = "id type x y z v_p";
auto dump_file = dump_filename("with_variable_run1");
const auto *fields = "id type x y z v_p";
generate_dump(dump_file, fields, "units yes", 1);
@ -298,8 +300,8 @@ TEST_F(DumpCustomTest, with_variable_run1)
TEST_F(DumpCustomTest, run1plus1)
{
auto dump_file = dump_filename("run1plus1");
auto fields = "id type x y z";
auto dump_file = dump_filename("run1plus1");
const auto *fields = "id type x y z";
generate_dump(dump_file, fields, "units yes", 1);
@ -315,8 +317,8 @@ TEST_F(DumpCustomTest, run1plus1)
TEST_F(DumpCustomTest, run2)
{
auto dump_file = dump_filename("run2");
auto fields = "id type x y z";
auto dump_file = dump_filename("run2");
const auto *fields = "id type x y z";
generate_dump(dump_file, fields, "", 2);
ASSERT_FILE_EXISTS(dump_file);
@ -326,8 +328,8 @@ TEST_F(DumpCustomTest, run2)
TEST_F(DumpCustomTest, rerun)
{
auto dump_file = dump_filename("rerun");
auto fields = "id type xs ys zs";
auto dump_file = dump_filename("rerun");
const auto *fields = "id type xs ys zs";
HIDE_OUTPUT([&] {
command("fix 1 all nve");
@ -358,8 +360,8 @@ TEST_F(DumpCustomTest, rerun)
TEST_F(DumpCustomTest, rerun_bin)
{
auto dump_file = binary_dump_filename("rerun");
auto fields = "id type xs ys zs";
auto dump_file = binary_dump_filename("rerun");
const auto *fields = "id type xs ys zs";
HIDE_OUTPUT([&] {
command("fix 1 all nve");

119
unittest/formats/test_dump_custom_compressed.cpp
View File

@ -31,10 +31,11 @@ TEST_F(DumpCustomCompressTest, compressed_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "custom_run1.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
const auto *base_name = "custom_run1.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *fields =
"id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
if (compression_style == "custom/zstd") {
generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "units yes",
@ -61,10 +62,11 @@ TEST_F(DumpCustomCompressTest, compressed_with_time_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "with_time_custom_run1.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
const auto *base_name = "with_time_custom_run1.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *fields =
"id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
if (compression_style == "custom/zstd") {
generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "time yes",
@ -91,10 +93,11 @@ TEST_F(DumpCustomCompressTest, compressed_no_buffer_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "no_buffer_custom_run1.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
const auto *base_name = "no_buffer_custom_run1.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *fields =
"id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
if (compression_style == "custom/zstd") {
generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "buffer no",
@ -121,10 +124,10 @@ TEST_F(DumpCustomCompressTest, compressed_triclinic_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "custom_tri_run1.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
auto fields = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz";
const auto *base_name = "custom_tri_run1.melt";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *fields = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz";
enable_triclinic();
@ -148,16 +151,17 @@ TEST_F(DumpCustomCompressTest, compressed_multi_file_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_run1_*.melt.custom";
auto base_name_0 = "multi_file_run1_0.melt.custom";
auto base_name_1 = "multi_file_run1_1.melt.custom";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
const auto *base_name = "multi_file_run1_*.melt.custom";
const auto *base_name_0 = "multi_file_run1_0.melt.custom";
const auto *base_name_1 = "multi_file_run1_1.melt.custom";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
const auto *fields =
"id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
if (compression_style == "custom/zstd") {
generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "",
@ -190,16 +194,17 @@ TEST_F(DumpCustomCompressTest, compressed_multi_file_with_pad_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_pad_run1_*.melt.custom";
auto base_name_0 = "multi_file_pad_run1_000.melt.custom";
auto base_name_1 = "multi_file_pad_run1_001.melt.custom";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
const auto *base_name = "multi_file_pad_run1_*.melt.custom";
const auto *base_name_0 = "multi_file_pad_run1_000.melt.custom";
const auto *base_name_1 = "multi_file_pad_run1_001.melt.custom";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
const auto *fields =
"id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
generate_text_and_compressed_dump(text_file, compressed_file, fields, "pad 3", 1);
@ -232,19 +237,20 @@ TEST_F(DumpCustomCompressTest, compressed_multi_file_with_maxfiles_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_maxfiles_run1_*.melt.custom";
auto base_name_0 = "multi_file_maxfiles_run1_0.melt.custom";
auto base_name_1 = "multi_file_maxfiles_run1_1.melt.custom";
auto base_name_2 = "multi_file_maxfiles_run1_2.melt.custom";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto text_file_2 = text_dump_filename(base_name_2);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto compressed_file_2 = compressed_dump_filename(base_name_2);
auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
const auto *base_name = "multi_file_maxfiles_run1_*.melt.custom";
const auto *base_name_0 = "multi_file_maxfiles_run1_0.melt.custom";
const auto *base_name_1 = "multi_file_maxfiles_run1_1.melt.custom";
const auto *base_name_2 = "multi_file_maxfiles_run1_2.melt.custom";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto text_file_2 = text_dump_filename(base_name_2);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto compressed_file_2 = compressed_dump_filename(base_name_2);
const auto *fields =
"id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
generate_text_and_compressed_dump(text_file, compressed_file, fields, "maxfiles 2", 2);
@ -279,7 +285,8 @@ TEST_F(DumpCustomCompressTest, compressed_modify_bad_param)
{
if (compression_style != "custom/gz") GTEST_SKIP();
auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
const auto *fields =
"id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
command(fmt::format("dump id1 all {} 1 {} {}", compression_style,
compressed_dump_filename("modify_bad_param_run0_*.melt.custom"), fields));
@ -292,7 +299,8 @@ TEST_F(DumpCustomCompressTest, compressed_modify_multi_bad_param)
{
if (compression_style != "custom/gz") GTEST_SKIP();
auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
const auto *fields =
"id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
command(fmt::format("dump id1 all {} 1 {} {}", compression_style,
compressed_dump_filename("modify_multi_bad_param_run0_*.melt.custom"),
fields));
@ -306,11 +314,12 @@ TEST_F(DumpCustomCompressTest, compressed_modify_clevel_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "modify_clevel_run0.melt.custom";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *base_name = "modify_clevel_run0.melt.custom";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
const auto *fields =
"id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "",
"compression_level 3", 0);

20
unittest/formats/test_dump_local.cpp
View File

@ -73,7 +73,7 @@ public:
TEST_F(DumpLocalTest, run0)
{
auto dump_file = "dump_local_run0.melt";
const auto *dump_file = "dump_local_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "", 0);
ASSERT_FILE_EXISTS(dump_file);
@ -98,7 +98,7 @@ TEST_F(DumpLocalTest, run0)
TEST_F(DumpLocalTest, label_run0)
{
auto dump_file = "dump_local_label_run0.melt";
const auto *dump_file = "dump_local_label_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "label ELEMENTS", 0);
ASSERT_FILE_EXISTS(dump_file);
@ -110,7 +110,7 @@ TEST_F(DumpLocalTest, label_run0)
TEST_F(DumpLocalTest, format_line_run0)
{
auto dump_file = "dump_local_format_line_run0.melt";
const auto *dump_file = "dump_local_format_line_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "format line \"%d %20.8g\"", 0);
ASSERT_FILE_EXISTS(dump_file);
@ -123,7 +123,7 @@ TEST_F(DumpLocalTest, format_line_run0)
TEST_F(DumpLocalTest, format_int_run0)
{
auto dump_file = "dump_local_format_int_run0.melt";
const auto *dump_file = "dump_local_format_int_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "format int \"%20d\"", 0);
ASSERT_FILE_EXISTS(dump_file);
@ -136,7 +136,7 @@ TEST_F(DumpLocalTest, format_int_run0)
TEST_F(DumpLocalTest, format_float_run0)
{
auto dump_file = "dump_local_format_float_run0.melt";
const auto *dump_file = "dump_local_format_float_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "format float \"%20.5g\"", 0);
ASSERT_FILE_EXISTS(dump_file);
@ -149,7 +149,7 @@ TEST_F(DumpLocalTest, format_float_run0)
TEST_F(DumpLocalTest, format_column_run0)
{
auto dump_file = "dump_local_format_column_run0.melt";
const auto *dump_file = "dump_local_format_column_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "format 1 \"%20d\"", 0);
ASSERT_FILE_EXISTS(dump_file);
@ -162,7 +162,7 @@ TEST_F(DumpLocalTest, format_column_run0)
TEST_F(DumpLocalTest, no_buffer_run0)
{
auto dump_file = "dump_local_format_line_run0.melt";
const auto *dump_file = "dump_local_format_line_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "buffer no", 0);
ASSERT_FILE_EXISTS(dump_file);
@ -187,7 +187,7 @@ TEST_F(DumpLocalTest, no_buffer_run0)
TEST_F(DumpLocalTest, with_units_run0)
{
auto dump_file = "dump_with_units_run0.melt";
const auto *dump_file = "dump_with_units_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "units yes", 0);
ASSERT_FILE_EXISTS(dump_file);
@ -206,7 +206,7 @@ TEST_F(DumpLocalTest, with_units_run0)
TEST_F(DumpLocalTest, with_time_run0)
{
auto dump_file = "dump_with_time_run0.melt";
const auto *dump_file = "dump_with_time_run0.melt";
generate_dump(dump_file, "index c_comp[1]", "time yes", 0);
ASSERT_FILE_EXISTS(dump_file);
@ -225,7 +225,7 @@ TEST_F(DumpLocalTest, with_time_run0)
TEST_F(DumpLocalTest, triclinic_run0)
{
auto dump_file = "dump_local_triclinic_run0.melt";
const auto *dump_file = "dump_local_triclinic_run0.melt";
enable_triclinic();
generate_dump(dump_file, "index c_comp[1]", "", 0);

148
unittest/formats/test_dump_local_compressed.cpp
View File

@ -40,13 +40,13 @@ TEST_F(DumpLocalCompressTest, compressed_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "run*.melt.local";
auto base_name_0 = "run0.melt.local";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto fields = "index c_comp[1]";
const auto *base_name = "run*.melt.local";
const auto *base_name_0 = "run0.melt.local";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
const auto *fields = "index c_comp[1]";
if (compression_style == "local/zstd") {
generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "",
@ -73,13 +73,13 @@ TEST_F(DumpLocalCompressTest, compressed_no_buffer_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "no_buffer_run*.melt.local";
auto base_name_0 = "no_buffer_run0.melt.local";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto fields = "index c_comp[1]";
const auto *base_name = "no_buffer_run*.melt.local";
const auto *base_name_0 = "no_buffer_run0.melt.local";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
const auto *fields = "index c_comp[1]";
if (compression_style == "local/zstd") {
generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "buffer no",
@ -106,13 +106,13 @@ TEST_F(DumpLocalCompressTest, compressed_with_time_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "with_time_run*.melt.local";
auto base_name_0 = "with_time_run0.melt.local";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto fields = "index c_comp[1]";
const auto *base_name = "with_time_run*.melt.local";
const auto *base_name_0 = "with_time_run0.melt.local";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
const auto *fields = "index c_comp[1]";
if (compression_style == "local/zstd") {
generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "time yes",
@ -139,13 +139,13 @@ TEST_F(DumpLocalCompressTest, compressed_with_units_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "with_units_run*.melt.local";
auto base_name_0 = "with_units_run0.melt.local";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto fields = "index c_comp[1]";
const auto *base_name = "with_units_run*.melt.local";
const auto *base_name_0 = "with_units_run0.melt.local";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
const auto *fields = "index c_comp[1]";
if (compression_style == "local/zstd") {
generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "units yes",
@ -173,13 +173,13 @@ TEST_F(DumpLocalCompressTest, compressed_triclinic_run0)
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
enable_triclinic();
auto base_name = "triclinic_run*.melt.local";
auto base_name_0 = "triclinic_run0.melt.local";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto fields = "index c_comp[1]";
const auto *base_name = "triclinic_run*.melt.local";
const auto *base_name_0 = "triclinic_run0.melt.local";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
const auto *fields = "index c_comp[1]";
if (compression_style == "local/zstd") {
generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "",
@ -206,16 +206,16 @@ TEST_F(DumpLocalCompressTest, compressed_multi_file_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_run1_*.melt.local";
auto base_name_0 = "multi_file_run1_0.melt.local";
auto base_name_1 = "multi_file_run1_1.melt.local";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto fields = "index c_comp[1]";
const auto *base_name = "multi_file_run1_*.melt.local";
const auto *base_name_0 = "multi_file_run1_0.melt.local";
const auto *base_name_1 = "multi_file_run1_1.melt.local";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
const auto *fields = "index c_comp[1]";
if (compression_style == "local/zstd") {
generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "",
@ -248,16 +248,16 @@ TEST_F(DumpLocalCompressTest, compressed_multi_file_with_pad_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_pad_run1_*.melt.local";
auto base_name_0 = "multi_file_pad_run1_000.melt.local";
auto base_name_1 = "multi_file_pad_run1_001.melt.local";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto fields = "index c_comp[1]";
const auto *base_name = "multi_file_pad_run1_*.melt.local";
const auto *base_name_0 = "multi_file_pad_run1_000.melt.local";
const auto *base_name_1 = "multi_file_pad_run1_001.melt.local";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
const auto *fields = "index c_comp[1]";
generate_text_and_compressed_dump(text_file, compressed_file, fields, "pad 3", 1);
@ -290,19 +290,19 @@ TEST_F(DumpLocalCompressTest, compressed_multi_file_with_maxfiles_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_maxfiles_run1_*.melt.local";
auto base_name_0 = "multi_file_maxfiles_run1_0.melt.local";
auto base_name_1 = "multi_file_maxfiles_run1_1.melt.local";
auto base_name_2 = "multi_file_maxfiles_run1_2.melt.local";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto text_file_2 = text_dump_filename(base_name_2);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto compressed_file_2 = compressed_dump_filename(base_name_2);
auto fields = "index c_comp[1]";
const auto *base_name = "multi_file_maxfiles_run1_*.melt.local";
const auto *base_name_0 = "multi_file_maxfiles_run1_0.melt.local";
const auto *base_name_1 = "multi_file_maxfiles_run1_1.melt.local";
const auto *base_name_2 = "multi_file_maxfiles_run1_2.melt.local";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto text_file_2 = text_dump_filename(base_name_2);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto compressed_file_2 = compressed_dump_filename(base_name_2);
const auto *fields = "index c_comp[1]";
generate_text_and_compressed_dump(text_file, compressed_file, fields, "maxfiles 2", 2);
@ -337,7 +337,7 @@ TEST_F(DumpLocalCompressTest, compressed_modify_bad_param)
{
if (compression_style != "local/gz") GTEST_SKIP();
auto fields = "index c_comp[1]";
const auto *fields = "index c_comp[1]";
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id1 all {} 1 {} {}", compression_style,
@ -353,7 +353,7 @@ TEST_F(DumpLocalCompressTest, compressed_modify_multi_bad_param)
{
if (compression_style != "local/gz") GTEST_SKIP();
auto fields = "index c_comp[1]";
const auto *fields = "index c_comp[1]";
BEGIN_HIDE_OUTPUT();
command(fmt::format("dump id1 all {} 1 {} {}", compression_style,
@ -370,10 +370,10 @@ TEST_F(DumpLocalCompressTest, compressed_modify_clevel_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "modify_clevel_run0.melt.local";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
auto fields = "index c_comp[1]";
const auto *base_name = "modify_clevel_run0.melt.local";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *fields = "index c_comp[1]";
generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "",
"compression_level 3", 0);

8
unittest/formats/test_dump_netcdf.cpp
View File

@ -91,8 +91,8 @@ public:
TEST_F(DumpNetCDFTest, run0_plain)
{
if (!lammps_has_style(lmp, "dump", "netcdf")) GTEST_SKIP();
auto dump_file = dump_filename("run0");
auto fields = "id type proc procp1 mass x y z ix iy iz xu yu zu vx vy vz fx fy fz";
auto dump_file = dump_filename("run0");
const auto *fields = "id type proc procp1 mass x y z ix iy iz xu yu zu vx vy vz fx fy fz";
set_style("netcdf");
generate_dump(dump_file, fields, "", 0);
@ -285,8 +285,8 @@ TEST_F(DumpNetCDFTest, run0_plain)
TEST_F(DumpNetCDFTest, run0_mpi)
{
if (!lammps_has_style(lmp, "dump", "netcdf/mpiio")) GTEST_SKIP();
auto dump_file = dump_filename("mpi0");
auto fields = "id type proc procp1 mass x y z ix iy iz xu yu zu vx vy vz fx fy fz";
auto dump_file = dump_filename("mpi0");
const auto *fields = "id type proc procp1 mass x y z ix iy iz xu yu zu vx vy vz fx fy fz";
set_style("netcdf/mpiio");
generate_dump(dump_file, fields, "", 0);

90
unittest/formats/test_dump_xyz_compressed.cpp
View File

@ -31,12 +31,12 @@ TEST_F(DumpXYZCompressTest, compressed_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "run*.melt.xyz";
auto base_name_0 = "run0.melt.xyz";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
const auto *base_name = "run*.melt.xyz";
const auto *base_name_0 = "run0.melt.xyz";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
if (compression_style == "xyz/zstd") {
generate_text_and_compressed_dump(text_files, compressed_files, "", "", "", "checksum yes",
@ -63,12 +63,12 @@ TEST_F(DumpXYZCompressTest, compressed_no_buffer_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "no_buffer_run*.melt.xyz";
auto base_name_0 = "no_buffer_run0.melt.xyz";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
const auto *base_name = "no_buffer_run*.melt.xyz";
const auto *base_name_0 = "no_buffer_run0.melt.xyz";
auto text_files = text_dump_filename(base_name);
auto compressed_files = compressed_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
if (compression_style == "xyz/zstd") {
generate_text_and_compressed_dump(text_files, compressed_files, "", "", "buffer no",
@ -95,15 +95,15 @@ TEST_F(DumpXYZCompressTest, compressed_multi_file_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_run1_*.melt.xyz";
auto base_name_0 = "multi_file_run1_0.melt.xyz";
auto base_name_1 = "multi_file_run1_1.melt.xyz";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
const auto *base_name = "multi_file_run1_*.melt.xyz";
const auto *base_name_0 = "multi_file_run1_0.melt.xyz";
const auto *base_name_1 = "multi_file_run1_1.melt.xyz";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
if (compression_style == "xyz/zstd") {
generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "checksum no", 1);
@ -135,15 +135,15 @@ TEST_F(DumpXYZCompressTest, compressed_multi_file_with_pad_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_pad_run1_*.melt.xyz";
auto base_name_0 = "multi_file_pad_run1_000.melt.xyz";
auto base_name_1 = "multi_file_pad_run1_001.melt.xyz";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
const auto *base_name = "multi_file_pad_run1_*.melt.xyz";
const auto *base_name_0 = "multi_file_pad_run1_000.melt.xyz";
const auto *base_name_1 = "multi_file_pad_run1_001.melt.xyz";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
generate_text_and_compressed_dump(text_file, compressed_file, "", "pad 3", 1);
@ -176,18 +176,18 @@ TEST_F(DumpXYZCompressTest, compressed_multi_file_with_maxfiles_run1)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "multi_file_maxfiles_run1_*.melt.xyz";
auto base_name_0 = "multi_file_maxfiles_run1_0.melt.xyz";
auto base_name_1 = "multi_file_maxfiles_run1_1.melt.xyz";
auto base_name_2 = "multi_file_maxfiles_run1_2.melt.xyz";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto text_file_2 = text_dump_filename(base_name_2);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto compressed_file_2 = compressed_dump_filename(base_name_2);
const auto *base_name = "multi_file_maxfiles_run1_*.melt.xyz";
const auto *base_name_0 = "multi_file_maxfiles_run1_0.melt.xyz";
const auto *base_name_1 = "multi_file_maxfiles_run1_1.melt.xyz";
const auto *base_name_2 = "multi_file_maxfiles_run1_2.melt.xyz";
auto text_file = text_dump_filename(base_name);
auto text_file_0 = text_dump_filename(base_name_0);
auto text_file_1 = text_dump_filename(base_name_1);
auto text_file_2 = text_dump_filename(base_name_2);
auto compressed_file = compressed_dump_filename(base_name);
auto compressed_file_0 = compressed_dump_filename(base_name_0);
auto compressed_file_1 = compressed_dump_filename(base_name_1);
auto compressed_file_2 = compressed_dump_filename(base_name_2);
generate_text_and_compressed_dump(text_file, compressed_file, "", "maxfiles 2", 2);
@ -250,9 +250,9 @@ TEST_F(DumpXYZCompressTest, compressed_modify_clevel_run0)
{
if (!COMPRESS_EXECUTABLE) GTEST_SKIP();
auto base_name = "modify_clevel_run0.melt.xyz";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
const auto *base_name = "modify_clevel_run0.melt.xyz";
auto text_file = text_dump_filename(base_name);
auto compressed_file = compressed_dump_filename(base_name);
generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "compression_level 3",
0);

8
unittest/formats/test_file_operations.cpp
View File

@ -511,10 +511,10 @@ TEST_F(FileOperationsTest, read_data_fix)
lmp->atom->molecule[1] = 6;
lmp->atom->molecule[2] = 5;
lmp->atom->molecule[3] = 6;
lmp->atom->tag[0] = 9;
lmp->atom->tag[1] = 6;
lmp->atom->tag[2] = 7;
lmp->atom->tag[3] = 8;
lmp->atom->tag[0] = 9;
lmp->atom->tag[1] = 6;
lmp->atom->tag[2] = 7;
lmp->atom->tag[3] = 8;
lmp->atom->map_init(1);
lmp->atom->map_set();
command("write_data test_mol_id_merge.data");

16
unittest/formats/test_image_flags.cpp
View File

@ -61,10 +61,10 @@ protected:
TEST_F(ImageFlagsTest, change_box)
{
auto image = lmp->atom->image;
int imx = (image[0] & IMGMASK) - IMGMAX;
int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
int imz = (image[0] >> IMG2BITS) - IMGMAX;
auto *image = lmp->atom->image;
int imx = (image[0] & IMGMASK) - IMGMAX;
int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
int imz = (image[0] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx, -1);
ASSERT_EQ(imy, 2);
@ -153,10 +153,10 @@ TEST_F(ImageFlagsTest, read_data)
command("read_data test_image_flags.data");
END_HIDE_OUTPUT();
auto image = lmp->atom->image;
int imx = (image[0] & IMGMASK) - IMGMAX;
int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
int imz = (image[0] >> IMG2BITS) - IMGMAX;
auto *image = lmp->atom->image;
int imx = (image[0] & IMGMASK) - IMGMAX;
int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
int imz = (image[0] >> IMG2BITS) - IMGMAX;
ASSERT_EQ(imx, -1);
ASSERT_EQ(imy, 2);

26
unittest/formats/test_potential_file_reader.cpp
View File

@ -67,7 +67,7 @@ TEST_F(PotentialFileReaderTest, Sw_native)
PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber");
END_HIDE_OUTPUT();
auto line = reader.next_line(PairSW::NPARAMS_PER_LINE);
auto *line = reader.next_line(PairSW::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
}
@ -79,7 +79,7 @@ TEST_F(PotentialFileReaderTest, Sw_conv)
PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::METAL2REAL);
END_HIDE_OUTPUT();
auto line = reader.next_line(PairSW::NPARAMS_PER_LINE);
auto *line = reader.next_line(PairSW::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
}
@ -101,7 +101,7 @@ TEST_F(PotentialFileReaderTest, Comb)
PotentialFileReader reader(lmp, "ffield.comb", "COMB");
END_HIDE_OUTPUT();
auto line = reader.next_line(PairComb::NPARAMS_PER_LINE);
auto *line = reader.next_line(PairComb::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairComb::NPARAMS_PER_LINE);
}
@ -112,7 +112,7 @@ TEST_F(PotentialFileReaderTest, Comb3)
PotentialFileReader reader(lmp, "ffield.comb3", "COMB3");
END_HIDE_OUTPUT();
auto line = reader.next_line(PairComb3::NPARAMS_PER_LINE);
auto *line = reader.next_line(PairComb3::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairComb3::NPARAMS_PER_LINE);
}
@ -123,7 +123,7 @@ TEST_F(PotentialFileReaderTest, Tersoff)
PotentialFileReader reader(lmp, "Si.tersoff", "Tersoff");
END_HIDE_OUTPUT();
auto line = reader.next_line(PairTersoff::NPARAMS_PER_LINE);
auto *line = reader.next_line(PairTersoff::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoff::NPARAMS_PER_LINE);
}
@ -134,7 +134,7 @@ TEST_F(PotentialFileReaderTest, TersoffMod)
PotentialFileReader reader(lmp, "Si.tersoff.mod", "Tersoff/Mod");
END_HIDE_OUTPUT();
auto line = reader.next_line(PairTersoffMOD::NPARAMS_PER_LINE);
auto *line = reader.next_line(PairTersoffMOD::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoffMOD::NPARAMS_PER_LINE);
}
@ -145,7 +145,7 @@ TEST_F(PotentialFileReaderTest, TersoffModC)
PotentialFileReader reader(lmp, "Si.tersoff.modc", "Tersoff/ModC");
END_HIDE_OUTPUT();
auto line = reader.next_line(PairTersoffMODC::NPARAMS_PER_LINE);
auto *line = reader.next_line(PairTersoffMODC::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoffMODC::NPARAMS_PER_LINE);
}
@ -156,7 +156,7 @@ TEST_F(PotentialFileReaderTest, TersoffTable)
PotentialFileReader reader(lmp, "Si.tersoff", "TersoffTable");
END_HIDE_OUTPUT();
auto line = reader.next_line(PairTersoffTable::NPARAMS_PER_LINE);
auto *line = reader.next_line(PairTersoffTable::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoffTable::NPARAMS_PER_LINE);
}
@ -167,7 +167,7 @@ TEST_F(PotentialFileReaderTest, TersoffZBL)
PotentialFileReader reader(lmp, "SiC.tersoff.zbl", "Tersoff/ZBL");
END_HIDE_OUTPUT();
auto line = reader.next_line(PairTersoffZBL::NPARAMS_PER_LINE);
auto *line = reader.next_line(PairTersoffZBL::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoffZBL::NPARAMS_PER_LINE);
}
@ -178,7 +178,7 @@ TEST_F(PotentialFileReaderTest, GW)
PotentialFileReader reader(lmp, "SiC.gw", "GW");
END_HIDE_OUTPUT();
auto line = reader.next_line(PairGW::NPARAMS_PER_LINE);
auto *line = reader.next_line(PairGW::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairGW::NPARAMS_PER_LINE);
}
@ -189,7 +189,7 @@ TEST_F(PotentialFileReaderTest, GWZBL)
PotentialFileReader reader(lmp, "SiC.gw.zbl", "GW/ZBL");
END_HIDE_OUTPUT();
auto line = reader.next_line(PairGWZBL::NPARAMS_PER_LINE);
auto *line = reader.next_line(PairGWZBL::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairGWZBL::NPARAMS_PER_LINE);
}
@ -200,7 +200,7 @@ TEST_F(PotentialFileReaderTest, Nb3bHarmonic)
PotentialFileReader reader(lmp, "MOH.nb3b.harmonic", "NB3B Harmonic");
END_HIDE_OUTPUT();
auto line = reader.next_line(PairNb3bHarmonic::NPARAMS_PER_LINE);
auto *line = reader.next_line(PairNb3bHarmonic::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairNb3bHarmonic::NPARAMS_PER_LINE);
}
@ -211,7 +211,7 @@ TEST_F(PotentialFileReaderTest, Vashishta)
PotentialFileReader reader(lmp, "SiC.vashishta", "Vashishta");
END_HIDE_OUTPUT();
auto line = reader.next_line(PairVashishta::NPARAMS_PER_LINE);
auto *line = reader.next_line(PairVashishta::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairVashishta::NPARAMS_PER_LINE);
}

16
unittest/formats/test_text_file_reader.cpp
View File

@ -61,8 +61,8 @@ protected:
TEST_F(TextFileReaderTest, nofile)
{
ASSERT_THROW({ TextFileReader reader("text_reader_noexist.file", "test"); },
FileReaderException);
ASSERT_THROW(
{ TextFileReader reader("text_reader_noexist.file", "test"); }, FileReaderException);
}
// this test cannot work on windows due to its non unix-like permission system
@ -76,8 +76,8 @@ TEST_F(TextFileReaderTest, permissions)
fputs("word\n", fp);
fclose(fp);
chmod("text_reader_noperms.file", 0);
ASSERT_THROW({ TextFileReader reader("text_reader_noperms.file", "test"); },
FileReaderException);
ASSERT_THROW(
{ TextFileReader reader("text_reader_noperms.file", "test"); }, FileReaderException);
platform::unlink("text_reader_noperms.file");
}
#endif
@ -93,8 +93,8 @@ TEST_F(TextFileReaderTest, usefp)
FILE *fp = fopen("text_reader_two.file", "r");
ASSERT_NE(fp, nullptr);
auto reader = new TextFileReader(fp, "test");
auto line = reader->next_line();
auto *reader = new TextFileReader(fp, "test");
auto *line = reader->next_line();
ASSERT_STREQ(line, "4 ");
line = reader->next_line(1);
ASSERT_STREQ(line, "4 0.5 ");
@ -120,7 +120,7 @@ TEST_F(TextFileReaderTest, comments)
test_files();
TextFileReader reader("text_reader_two.file", "test");
reader.ignore_comments = true;
auto line = reader.next_line();
auto *line = reader.next_line();
ASSERT_STREQ(line, "4 ");
line = reader.next_line(1);
ASSERT_STREQ(line, "4 0.5 ");
@ -141,7 +141,7 @@ TEST_F(TextFileReaderTest, nocomments)
test_files();
TextFileReader reader("text_reader_one.file", "test");
reader.ignore_comments = false;
auto line = reader.next_line();
auto *line = reader.next_line();
ASSERT_STREQ(line, "# test file 1 for text file reader\n");
line = reader.next_line(1);
ASSERT_STREQ(line, "one\n");

4
unittest/fortran/wrap_configuration.cpp
View File

@ -136,8 +136,8 @@ TEST_F(LAMMPS_configuration, has_package)
};
// clang-format on
for (std::size_t i = 0; i < pkg_name.size(); i++)
EXPECT_EQ(f_lammps_has_package(pkg_name[i].c_str()), Info::has_package(pkg_name[i]));
for (const auto &i : pkg_name)
EXPECT_EQ(f_lammps_has_package(i.c_str()), Info::has_package(i));
}
TEST_F(LAMMPS_configuration, package_count)

16
unittest/fortran/wrap_create.cpp
View File

@ -34,7 +34,7 @@ TEST(open_no_mpi, no_args)
void *handle = f_lammps_no_mpi_no_args();
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0, 6).c_str(), "LAMMPS");
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, stdout);
@ -51,7 +51,7 @@ TEST(open_no_mpi, with_args)
void *handle = f_lammps_no_mpi_with_args();
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0, 6).c_str(), "LAMMPS");
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, stdout);
EXPECT_EQ(lmp->logfile, nullptr);
@ -70,10 +70,10 @@ TEST(fortran_open, no_args)
void *handle = f_lammps_open_no_args();
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0, 6).c_str(), "LAMMPS");
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
int f_comm = f_lammps_get_comm();
MPI_Comm mycomm = MPI_Comm_f2c(f_comm);
int f_comm = f_lammps_get_comm();
auto mycomm = MPI_Comm_f2c(f_comm);
EXPECT_EQ(lmp->world, mycomm);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, stdout);
@ -90,10 +90,10 @@ TEST(fortran_open, with_args)
void *handle = f_lammps_open_with_args();
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0, 6).c_str(), "LAMMPS");
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
int f_comm = f_lammps_get_comm();
MPI_Comm mycomm = MPI_Comm_f2c(f_comm);
int f_comm = f_lammps_get_comm();
auto mycomm = MPI_Comm_f2c(f_comm);
EXPECT_EQ(lmp->world, mycomm);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, stdout);

158
unittest/fortran/wrap_create_atoms.cpp
View File

@ -1,8 +1,8 @@
// unit tests for creating atoms in a LAMMPS instance through the Fortran wrapper
#include "atom.h"
#include "lammps.h"
#include "library.h"
#include "atom.h"
#include <cstdint>
#include <cstdlib>
#include <mpi.h>
@ -56,39 +56,39 @@ TEST_F(LAMMPS_create_atoms, create_three)
#endif
double **x, **v;
EXPECT_EQ(lmp->atom->nlocal, 3);
tag = lmp->atom->tag;
tag = lmp->atom->tag;
image = lmp->atom->image;
x = lmp->atom->x;
v = lmp->atom->v;
x = lmp->atom->x;
v = lmp->atom->v;
f_lammps_create_three_atoms();
EXPECT_EQ(lmp->atom->nlocal, 6);
for (int i = 0; i < lmp->atom->nlocal; i++) {
if (tag[i] == 4) {
EXPECT_EQ(image[i],lammps_encode_image_flags(1,-1,3));
EXPECT_DOUBLE_EQ(x[i][0],1.0);
EXPECT_DOUBLE_EQ(x[i][1],1.8);
EXPECT_DOUBLE_EQ(x[i][2],2.718281828);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],1.0);
EXPECT_DOUBLE_EQ(v[i][2],-1.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(1, -1, 3));
EXPECT_DOUBLE_EQ(x[i][0], 1.0);
EXPECT_DOUBLE_EQ(x[i][1], 1.8);
EXPECT_DOUBLE_EQ(x[i][2], 2.718281828);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 1.0);
EXPECT_DOUBLE_EQ(v[i][2], -1.0);
}
if (tag[i] == 5) {
EXPECT_EQ(image[i],lammps_encode_image_flags(-2,-2,1));
EXPECT_DOUBLE_EQ(x[i][0],1.8);
EXPECT_DOUBLE_EQ(x[i][1],0.1);
EXPECT_DOUBLE_EQ(x[i][2],1.8);
EXPECT_DOUBLE_EQ(v[i][0],1.0);
EXPECT_DOUBLE_EQ(v[i][1],-1.0);
EXPECT_DOUBLE_EQ(v[i][2],3.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(-2, -2, 1));
EXPECT_DOUBLE_EQ(x[i][0], 1.8);
EXPECT_DOUBLE_EQ(x[i][1], 0.1);
EXPECT_DOUBLE_EQ(x[i][2], 1.8);
EXPECT_DOUBLE_EQ(v[i][0], 1.0);
EXPECT_DOUBLE_EQ(v[i][1], -1.0);
EXPECT_DOUBLE_EQ(v[i][2], 3.0);
}
if (tag[i] == 6) {
EXPECT_EQ(image[i],lammps_encode_image_flags(-2,0,0));
EXPECT_DOUBLE_EQ(x[i][0],0.6);
EXPECT_DOUBLE_EQ(x[i][1],0.8);
EXPECT_DOUBLE_EQ(x[i][2],2.2);
EXPECT_DOUBLE_EQ(v[i][0],0.1);
EXPECT_DOUBLE_EQ(v[i][1],0.2);
EXPECT_DOUBLE_EQ(v[i][2],-0.2);
EXPECT_EQ(image[i], lammps_encode_image_flags(-2, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 0.6);
EXPECT_DOUBLE_EQ(x[i][1], 0.8);
EXPECT_DOUBLE_EQ(x[i][2], 2.2);
EXPECT_DOUBLE_EQ(v[i][0], 0.1);
EXPECT_DOUBLE_EQ(v[i][1], 0.2);
EXPECT_DOUBLE_EQ(v[i][2], -0.2);
}
}
};
@ -106,30 +106,30 @@ TEST_F(LAMMPS_create_atoms, create_two_more)
EXPECT_EQ(lmp->atom->nlocal, 6);
f_lammps_create_two_more();
EXPECT_EQ(lmp->atom->nlocal, 8);
tag = lmp->atom->tag;
tag = lmp->atom->tag;
image = lmp->atom->image;
x = lmp->atom->x;
v = lmp->atom->v;
x = lmp->atom->x;
v = lmp->atom->v;
for (int i = 0; i < lmp->atom->nlocal; i++) {
if (tag[i] == 7) {
EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0));
EXPECT_DOUBLE_EQ(x[i][0],0.1);
EXPECT_DOUBLE_EQ(x[i][1],1.9);
EXPECT_DOUBLE_EQ(x[i][2],3.8);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],0.0);
EXPECT_DOUBLE_EQ(v[i][2],0.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 0.1);
EXPECT_DOUBLE_EQ(x[i][1], 1.9);
EXPECT_DOUBLE_EQ(x[i][2], 3.8);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
if (tag[i] == 8) {
EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0));
EXPECT_DOUBLE_EQ(x[i][0],1.2);
EXPECT_DOUBLE_EQ(x[i][1],2.1);
EXPECT_DOUBLE_EQ(x[i][2],1.25);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],0.0);
EXPECT_DOUBLE_EQ(v[i][2],0.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 1.2);
EXPECT_DOUBLE_EQ(x[i][1], 2.1);
EXPECT_DOUBLE_EQ(x[i][2], 1.25);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
}
}
};
TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall)
@ -149,30 +149,30 @@ TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall)
f_lammps_create_two_more_small();
#endif
EXPECT_EQ(lmp->atom->nlocal, 8);
tag = lmp->atom->tag;
tag = lmp->atom->tag;
image = lmp->atom->image;
x = lmp->atom->x;
v = lmp->atom->v;
x = lmp->atom->x;
v = lmp->atom->v;
for (int i = 0; i < lmp->atom->nlocal; i++) {
if (tag[i] == 7) {
EXPECT_EQ(image[i],lammps_encode_image_flags(-1,0,0));
EXPECT_DOUBLE_EQ(x[i][0],1.2);
EXPECT_DOUBLE_EQ(x[i][1],2.1);
EXPECT_DOUBLE_EQ(x[i][2],1.25);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],0.0);
EXPECT_DOUBLE_EQ(v[i][2],0.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(-1, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 1.2);
EXPECT_DOUBLE_EQ(x[i][1], 2.1);
EXPECT_DOUBLE_EQ(x[i][2], 1.25);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
if (tag[i] == 8) {
EXPECT_EQ(image[i],lammps_encode_image_flags(1,0,0));
EXPECT_DOUBLE_EQ(x[i][0],0.1);
EXPECT_DOUBLE_EQ(x[i][1],1.9);
EXPECT_DOUBLE_EQ(x[i][2],3.8);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],0.0);
EXPECT_DOUBLE_EQ(v[i][2],0.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(1, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 0.1);
EXPECT_DOUBLE_EQ(x[i][1], 1.9);
EXPECT_DOUBLE_EQ(x[i][2], 3.8);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
}
}
};
TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall2)
@ -192,28 +192,28 @@ TEST_F(LAMMPS_create_atoms, create_two_more_bigsmall2)
f_lammps_create_two_more_small2();
#endif
EXPECT_EQ(lmp->atom->nlocal, 8);
tag = lmp->atom->tag;
tag = lmp->atom->tag;
image = lmp->atom->image;
x = lmp->atom->x;
v = lmp->atom->v;
x = lmp->atom->x;
v = lmp->atom->v;
for (int i = 0; i < lmp->atom->nlocal; i++) {
if (tag[i] == 7) {
EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0));
EXPECT_DOUBLE_EQ(x[i][0],1.2);
EXPECT_DOUBLE_EQ(x[i][1],2.1);
EXPECT_DOUBLE_EQ(x[i][2],1.25);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],0.0);
EXPECT_DOUBLE_EQ(v[i][2],0.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 1.2);
EXPECT_DOUBLE_EQ(x[i][1], 2.1);
EXPECT_DOUBLE_EQ(x[i][2], 1.25);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
if (tag[i] == 8) {
EXPECT_EQ(image[i],lammps_encode_image_flags(0,0,0));
EXPECT_DOUBLE_EQ(x[i][0],0.1);
EXPECT_DOUBLE_EQ(x[i][1],1.9);
EXPECT_DOUBLE_EQ(x[i][2],3.8);
EXPECT_DOUBLE_EQ(v[i][0],0.0);
EXPECT_DOUBLE_EQ(v[i][1],0.0);
EXPECT_DOUBLE_EQ(v[i][2],0.0);
EXPECT_EQ(image[i], lammps_encode_image_flags(0, 0, 0));
EXPECT_DOUBLE_EQ(x[i][0], 0.1);
EXPECT_DOUBLE_EQ(x[i][1], 1.9);
EXPECT_DOUBLE_EQ(x[i][2], 3.8);
EXPECT_DOUBLE_EQ(v[i][0], 0.0);
EXPECT_DOUBLE_EQ(v[i][1], 0.0);
EXPECT_DOUBLE_EQ(v[i][2], 0.0);
}
}
}
};

8
unittest/fortran/wrap_extract_fix.cpp
View File

@ -51,7 +51,7 @@ protected:
TEST_F(LAMMPS_extract_fix, global_scalar)
{
f_lammps_setup_extract_fix();
double *scalar =
auto *scalar =
(double *)lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR, -1, -1);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_scalar(), *scalar);
lammps_free(scalar);
@ -60,11 +60,11 @@ TEST_F(LAMMPS_extract_fix, global_scalar)
TEST_F(LAMMPS_extract_fix, global_vector)
{
f_lammps_setup_extract_fix();
double *x =
auto *x =
(double *)lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, -1);
double *y =
auto *y =
(double *)lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, -1);
double *z =
auto *z =
(double *)lammps_extract_fix(lmp, "recenter", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 2, -1);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_vector(1), *x);
EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_vector(2), *y);

77
unittest/fortran/wrap_fixexternal.cpp
View File

@ -18,7 +18,7 @@ void f_lammps_close();
void f_lammps_setup_fix_external_callback();
void f_lammps_setup_fix_external_array();
void f_lammps_set_fix_external_callbacks();
void f_lammps_get_force(int, double*);
void f_lammps_get_force(int, double *);
void f_lammps_reverse_direction();
void f_lammps_find_forces();
void f_lammps_add_energy();
@ -59,11 +59,11 @@ TEST_F(LAMMPS_fixexternal, callback)
f_lammps_set_fix_external_callbacks();
lammps_command(lmp, "run 0");
double f[3];
f_lammps_get_force(1,f);
f_lammps_get_force(1, f);
EXPECT_DOUBLE_EQ(f[0], 3.0);
EXPECT_DOUBLE_EQ(f[1], -3.0);
EXPECT_DOUBLE_EQ(f[2], 3.75);
f_lammps_get_force(2,f);
f_lammps_get_force(2, f);
EXPECT_DOUBLE_EQ(f[0], -3.0);
EXPECT_DOUBLE_EQ(f[1], 3.0);
EXPECT_DOUBLE_EQ(f[2], -3.75);
@ -71,11 +71,11 @@ TEST_F(LAMMPS_fixexternal, callback)
f_lammps_reverse_direction();
f_lammps_set_fix_external_callbacks();
lammps_command(lmp, "run 0");
f_lammps_get_force(1,f);
f_lammps_get_force(1, f);
EXPECT_DOUBLE_EQ(f[0], -1.0);
EXPECT_DOUBLE_EQ(f[1], 1.0);
EXPECT_DOUBLE_EQ(f[2], -1.25);
f_lammps_get_force(2,f);
f_lammps_get_force(2, f);
EXPECT_DOUBLE_EQ(f[0], 1.0);
EXPECT_DOUBLE_EQ(f[1], -1.0);
EXPECT_DOUBLE_EQ(f[2], 1.25);
@ -85,7 +85,7 @@ TEST_F(LAMMPS_fixexternal, array)
{
f_lammps_setup_fix_external_array();
double **f;
f = (double**) lammps_extract_atom(lmp, "f");
f = (double **)lammps_extract_atom(lmp, "f");
f_lammps_find_forces();
lammps_command(lmp, "run 0");
EXPECT_DOUBLE_EQ(f[0][0], 14.0);
@ -112,19 +112,19 @@ TEST_F(LAMMPS_fixexternal, virial_global)
double virial[6], volume;
f_lammps_set_virial();
lammps_command(lmp, "run 0");
volume = lammps_get_thermo(lmp, "vol");
volume = lammps_get_thermo(lmp, "vol");
virial[0] = lammps_get_thermo(lmp, "pxx");
virial[1] = lammps_get_thermo(lmp, "pyy");
virial[2] = lammps_get_thermo(lmp, "pzz");
virial[3] = lammps_get_thermo(lmp, "pxy");
virial[4] = lammps_get_thermo(lmp, "pxz");
virial[5] = lammps_get_thermo(lmp, "pyz");
EXPECT_DOUBLE_EQ(virial[0], 1.0/volume);
EXPECT_DOUBLE_EQ(virial[1], 2.0/volume);
EXPECT_DOUBLE_EQ(virial[2], 2.5/volume);
EXPECT_DOUBLE_EQ(virial[3], -1.0/volume);
EXPECT_DOUBLE_EQ(virial[4], -2.25/volume);
EXPECT_DOUBLE_EQ(virial[5], -3.02/volume);
EXPECT_DOUBLE_EQ(virial[0], 1.0 / volume);
EXPECT_DOUBLE_EQ(virial[1], 2.0 / volume);
EXPECT_DOUBLE_EQ(virial[2], 2.5 / volume);
EXPECT_DOUBLE_EQ(virial[3], -1.0 / volume);
EXPECT_DOUBLE_EQ(virial[4], -2.25 / volume);
EXPECT_DOUBLE_EQ(virial[5], -3.02 / volume);
};
TEST_F(LAMMPS_fixexternal, energy_peratom)
@ -135,13 +135,12 @@ TEST_F(LAMMPS_fixexternal, energy_peratom)
double energy;
lammps_command(lmp, "run 0");
int nlocal = lammps_extract_setting(lmp, "nlocal");
for (int i = 1; i <= nlocal; i++)
{
for (int i = 1; i <= nlocal; i++) {
energy = f_lammps_find_peratom_energy(i);
if (i == 1)
EXPECT_DOUBLE_EQ(energy, 1.0);
EXPECT_DOUBLE_EQ(energy, 1.0);
else
EXPECT_DOUBLE_EQ(energy, 10.0);
EXPECT_DOUBLE_EQ(energy, 10.0);
}
};
@ -153,26 +152,22 @@ TEST_F(LAMMPS_fixexternal, virial_peratom)
double virial[6];
lammps_command(lmp, "run 0");
int nlocal = lammps_extract_setting(lmp, "nlocal");
for (int i = 1; i <= nlocal; i++)
{
for (int i = 1; i <= nlocal; i++) {
f_lammps_find_peratom_virial(virial, i);
if (i == 1)
{
EXPECT_DOUBLE_EQ(virial[0], -1.0);
EXPECT_DOUBLE_EQ(virial[1], -2.0);
EXPECT_DOUBLE_EQ(virial[2], 1.0);
EXPECT_DOUBLE_EQ(virial[3], 2.0);
EXPECT_DOUBLE_EQ(virial[4], -3.0);
EXPECT_DOUBLE_EQ(virial[5], 3.0);
}
else
{
EXPECT_DOUBLE_EQ(virial[0], -10.0);
EXPECT_DOUBLE_EQ(virial[1], -20.0);
EXPECT_DOUBLE_EQ(virial[2], 10.0);
EXPECT_DOUBLE_EQ(virial[3], 20.0);
EXPECT_DOUBLE_EQ(virial[4], -30.0);
EXPECT_DOUBLE_EQ(virial[5], 30.0);
if (i == 1) {
EXPECT_DOUBLE_EQ(virial[0], -1.0);
EXPECT_DOUBLE_EQ(virial[1], -2.0);
EXPECT_DOUBLE_EQ(virial[2], 1.0);
EXPECT_DOUBLE_EQ(virial[3], 2.0);
EXPECT_DOUBLE_EQ(virial[4], -3.0);
EXPECT_DOUBLE_EQ(virial[5], 3.0);
} else {
EXPECT_DOUBLE_EQ(virial[0], -10.0);
EXPECT_DOUBLE_EQ(virial[1], -20.0);
EXPECT_DOUBLE_EQ(virial[2], 10.0);
EXPECT_DOUBLE_EQ(virial[3], 20.0);
EXPECT_DOUBLE_EQ(virial[4], -30.0);
EXPECT_DOUBLE_EQ(virial[5], 30.0);
}
}
};
@ -184,11 +179,9 @@ TEST_F(LAMMPS_fixexternal, vector)
f_lammps_fixexternal_set_vector();
lammps_command(lmp, "run 0");
double *v;
for (int i = 0; i < 8; i++)
{
v = (double*) lammps_extract_fix(lmp, "ext2", LMP_STYLE_GLOBAL,
LMP_TYPE_VECTOR, i, 1);
EXPECT_DOUBLE_EQ(i+1, *v);
std::free(v);
for (int i = 0; i < 8; i++) {
v = (double *)lammps_extract_fix(lmp, "ext2", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, i, 1);
EXPECT_DOUBLE_EQ(i + 1, *v);
std::free(v);
}
};

22
unittest/fortran/wrap_gather_scatter.cpp
View File

@ -277,7 +277,7 @@ TEST_F(LAMMPS_gather_scatter, gather_compute)
lammps_command(lmp, "run 0");
int natoms = lmp->atom->natoms;
int *tag = lmp->atom->tag;
double *pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR);
auto *pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR);
for (int i = 0; i < natoms; i++)
EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
#endif
@ -292,7 +292,7 @@ TEST_F(LAMMPS_gather_scatter, gather_compute_concat)
lammps_command(lmp, "run 0");
int natoms = lmp->atom->natoms;
int *tag = lmp->atom->tag;
double *pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR);
auto *pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR);
for (int i = 0; i < natoms; i++)
EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
#endif
@ -305,11 +305,11 @@ TEST_F(LAMMPS_gather_scatter, gather_compute_subset)
#else
f_lammps_setup_gather_scatter();
lammps_command(lmp, "run 0");
int ids[2] = {3, 1};
int *tag = lmp->atom->tag;
double pe[2] = {0.0, 0.0};
int nlocal = lammps_extract_setting(lmp, "nlocal");
double *pa_pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR);
int ids[2] = {3, 1};
int *tag = lmp->atom->tag;
double pe[2] = {0.0, 0.0};
int nlocal = lammps_extract_setting(lmp, "nlocal");
auto *pa_pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR);
for (int i = 0; i < nlocal; i++) {
if (tag[i] == ids[0]) pe[0] = pa_pe[i];
@ -330,10 +330,10 @@ TEST_F(LAMMPS_gather_scatter, scatter_compute)
#else
f_lammps_setup_gather_scatter();
int natoms = lmp->atom->natoms;
double *pe = new double[natoms];
auto *pe = new double[natoms];
lammps_command(lmp, "run 0");
lammps_gather(lmp, "c_pe", 1, 1, pe);
double *old_pe = new double[natoms];
auto *old_pe = new double[natoms];
for (int i = 0; i < natoms; i++)
old_pe[i] = pe[i];
EXPECT_DOUBLE_EQ(pe[0], old_pe[0]);
@ -356,10 +356,10 @@ TEST_F(LAMMPS_gather_scatter, scatter_subset_compute)
#else
f_lammps_setup_gather_scatter();
int natoms = lmp->atom->natoms;
double *pe = new double[natoms];
auto *pe = new double[natoms];
lammps_command(lmp, "run 0");
lammps_gather(lmp, "c_pe", 1, 1, pe);
double *old_pe = new double[natoms];
auto *old_pe = new double[natoms];
for (int i = 0; i < natoms; i++)
old_pe[i] = pe[i];
EXPECT_DOUBLE_EQ(pe[0], old_pe[0]);

63
unittest/fortran/wrap_neighlist.cpp
View File

@ -1,14 +1,14 @@
// unit tests for accessing neighbor lists in a LAMMPS instance through the Fortran wrapper
#include "force.h"
#include "info.h"
#include "lammps.h"
#include "library.h"
#include "force.h"
#include "modify.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "info.h"
//#include <cstdint>
//#include <cstdlib>
#include "neighbor.h"
// #include <cstdint>
// #include <cstdlib>
#include <mpi.h>
#include <string>
@ -33,13 +33,15 @@ protected:
LAMMPS_neighbors() = default;
~LAMMPS_neighbors() override = default;
void SetUp() override {
void SetUp() override
{
::testing::internal::CaptureStdout();
lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args();
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS (");
}
void TearDown() override {
void TearDown() override
{
::testing::internal::CaptureStdout();
f_lammps_close();
std::string output = ::testing::internal::GetCapturedStdout();
@ -52,14 +54,13 @@ TEST_F(LAMMPS_neighbors, pair)
{
f_lammps_setup_neigh_tests();
int pair_neighlist = f_lammps_pair_neighlist_test();
Pair *pair = lmp->force->pair_match("lj/cut",1,0);
int index = -2;
Pair *pair = lmp->force->pair_match("lj/cut", 1, 0);
int index = -2;
if (pair != nullptr) {
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList *list = lmp->neighbor->lists[i];
if ((list->requestor_type == NeighList::PAIR)
and (pair == list->requestor)
and (list->id == 0)) {
if ((list->requestor_type == NeighList::PAIR) and (pair == list->requestor) and
(list->id == 0)) {
index = i;
break;
}
@ -72,16 +73,16 @@ TEST_F(LAMMPS_neighbors, fix)
{
if (not Info::has_package("REPLICA")) GTEST_SKIP();
f_lammps_setup_neigh_tests();
auto fix = lmp->modify->get_fix_by_id("f");
auto *fix = lmp->modify->get_fix_by_id("f");
EXPECT_NE(fix, nullptr);
int ilist = -2;
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList *list = lmp->neighbor->lists[i];
if ( (list->requestor_type == NeighList::FIX)
and (fix == list->requestor) and (list->id == 0) ) {
ilist = i;
break;
}
NeighList *list = lmp->neighbor->lists[i];
if ((list->requestor_type == NeighList::FIX) and (fix == list->requestor) and
(list->id == 0)) {
ilist = i;
break;
}
}
EXPECT_EQ(ilist, f_lammps_fix_neighlist_test());
};
@ -89,13 +90,13 @@ TEST_F(LAMMPS_neighbors, fix)
TEST_F(LAMMPS_neighbors, compute)
{
f_lammps_setup_neigh_tests();
auto compute = lmp->modify->get_compute_by_id("c");
EXPECT_NE(compute,nullptr);
auto *compute = lmp->modify->get_compute_by_id("c");
EXPECT_NE(compute, nullptr);
int ilist = -2;
for (int i=0; i < lmp->neighbor->nlist; i++) {
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList *list = lmp->neighbor->lists[i];
if ( (list->requestor_type == NeighList::COMPUTE)
and (compute == list->requestor) and (list->id == 0) ) {
if ((list->requestor_type == NeighList::COMPUTE) and (compute == list->requestor) and
(list->id == 0)) {
ilist = i;
break;
}
@ -107,17 +108,17 @@ TEST_F(LAMMPS_neighbors, numelements)
{
f_lammps_setup_neigh_tests();
int num_neigh = 0;
int pair_id = f_lammps_pair_neighlist_test();
num_neigh = f_lammps_neighlist_num_elements(pair_id);
int pair_id = f_lammps_pair_neighlist_test();
num_neigh = f_lammps_neighlist_num_elements(pair_id);
EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, pair_id));
if (Info::has_package("REPLICA")) {
int fix_id = f_lammps_fix_neighlist_test();
num_neigh = f_lammps_neighlist_num_elements(fix_id);
EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, fix_id));
int fix_id = f_lammps_fix_neighlist_test();
num_neigh = f_lammps_neighlist_num_elements(fix_id);
EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, fix_id));
}
int compute_id = f_lammps_compute_neighlist_test();
num_neigh = f_lammps_neighlist_num_elements(compute_id);
num_neigh = f_lammps_neighlist_num_elements(compute_id);
EXPECT_EQ(num_neigh, lammps_neighlist_num_elements(lmp, compute_id));
};
} // LAMMPS_NS
} // namespace LAMMPS_NS

2
unittest/python/test_python_package.cpp
View File

@ -342,7 +342,7 @@ TEST_F(FixPythonInvokeTest, post_force)
if (line == "PYTHON_POST_FORCE") ++count;
}
ASSERT_EQ(count, 5);
ASSERT_EQ(count, 6);
}
} // namespace LAMMPS_NS

2
unittest/testing/core.h
View File

@ -107,7 +107,7 @@ public:
protected:
std::string testbinary = "LAMMPSTest";
LAMMPS::argv args = {"-log", "none", "-echo", "screen", "-nocite"};
LAMMPS::argv args = {"-log", "none", "-echo", "screen", "-nocite"};
LAMMPS *lmp;
Info *info;

5
unittest/utils/test_lepton.cpp
View File

@ -130,7 +130,10 @@ TEST(LeptonCustomFunction, zbl)
class ExampleFunction : public Lepton::CustomFunction {
int getNumArguments() const override { return 2; }
double evaluate(const double *arguments) const override { return 2.0 * arguments[0] * arguments[1]; }
double evaluate(const double *arguments) const override
{
return 2.0 * arguments[0] * arguments[1];
}
double evaluateDerivative(const double *arguments, const int *derivOrder) const override
{
if (derivOrder[0] == 1) {

10
unittest/utils/test_lmptype.cpp
View File

@ -24,7 +24,7 @@ TEST(Types, ubuf)
{
double buf[3];
double d1 = 0.1;
int i1 = -10;
int i1 = -10;
#if defined(LAMMPS_SMALLSMALL)
bigint b1 = 2048;
#else
@ -43,14 +43,14 @@ TEST(Types, multitype)
{
multitype m[7];
int64_t b1 = (3L << 48) - 1;
int i1 = 20;
double d1 = 0.1;
int i1 = 20;
double d1 = 0.1;
m[0] = b1;
m[1] = i1;
m[2] = d1;
m[3] = (bigint) -((1L << 40) + (1L << 50));
m[3] = (bigint) - ((1L << 40) + (1L << 50));
m[4] = -1023;
m[5] = -2.225;
@ -72,7 +72,7 @@ TEST(Types, multitype)
EXPECT_EQ(m[2].data.d, d1);
#if !defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(m[3].data.b, -((1L << 40) + (1L << 50)));
EXPECT_EQ(m[3].data.b, -((1L << 40) + (1L << 50)));
#endif
EXPECT_EQ(m[4].data.i, -1023);
EXPECT_EQ(m[5].data.d, -2.225);

16
unittest/utils/test_math_eigen_impl.cpp
View File

@ -385,9 +385,9 @@ void TestJacobi(int n, //<! matrix size
Alloc2D(n, n, &M);
Alloc2D(n, n, &evecs);
Alloc2D(n, n, &evecs_known);
Scalar *evals = new Scalar[n];
Scalar *evals_known = new Scalar[n];
Scalar *test_evec = new Scalar[n];
auto *evals = new Scalar[n];
auto *evals_known = new Scalar[n];
auto *test_evec = new Scalar[n];
#endif
@ -464,7 +464,7 @@ void TestJacobi(int n, //<! matrix size
Scalar const(*)[NF]>::SORT_INCREASING_ABS_EVALS);
#else
ecalc.Diagonalize(M, evals, evecs,
Jacobi<Scalar, Scalar *, Scalar **,
Jacobi<Scalar, Scalar *, Scalar **,
Scalar const *const *>::SORT_INCREASING_ABS_EVALS);
#endif
@ -488,7 +488,7 @@ void TestJacobi(int n, //<! matrix size
Scalar const(*)[NF]>::SORT_DECREASING_ABS_EVALS);
#else
ecalc.Diagonalize(M, evals, evecs,
Jacobi<Scalar, Scalar *, Scalar **,
Jacobi<Scalar, Scalar *, Scalar **,
Scalar const *const *>::SORT_DECREASING_ABS_EVALS);
#endif
@ -511,7 +511,7 @@ void TestJacobi(int n, //<! matrix size
Scalar const(*)[NF]>::SORT_INCREASING_EVALS);
#else
ecalc.Diagonalize(M, evals, evecs,
Jacobi<Scalar, Scalar *, Scalar **,
Jacobi<Scalar, Scalar *, Scalar **,
Scalar const *const *>::SORT_INCREASING_EVALS);
#endif
for (int i = 1; i < n; i++)
@ -533,8 +533,8 @@ void TestJacobi(int n, //<! matrix size
Jacobi<Scalar, Scalar *, Scalar(*)[NF], Scalar const(*)[NF]>::DO_NOT_SORT);
#else
ecalc.Diagonalize(
M, evals, evecs,
Jacobi<Scalar, Scalar *, Scalar **, Scalar const *const *>::DO_NOT_SORT);
M, evals, evecs,
Jacobi<Scalar, Scalar *, Scalar **, Scalar const *const *>::DO_NOT_SORT);
#endif
} // if (test_code_coverage)

73
unittest/utils/test_tokenizer.cpp
View File

@ -173,6 +173,49 @@ TEST(Tokenizer, default_separators)
ASSERT_EQ(t.count(), 2);
}
TEST(Tokenizer, contains)
{
Tokenizer values("test word");
ASSERT_TRUE(values.contains("test"));
ASSERT_TRUE(values.contains("word"));
values = Tokenizer("Triangles");
ASSERT_TRUE(values.contains("angles"));
ASSERT_TRUE(values.contains("Triangles"));
}
TEST(Tokenizer, not_contains)
{
Tokenizer values("test word");
ASSERT_FALSE(values.contains("test2"));
}
TEST(Tokenizer, matches)
{
Tokenizer values("test word");
ASSERT_TRUE(values.matches("test"));
ASSERT_TRUE(values.matches("^test"));
ASSERT_TRUE(values.matches("word"));
ASSERT_TRUE(values.matches("word$"));
ASSERT_TRUE(values.matches("^\\s*\\S+\\s+word"));
values = Tokenizer("Triangles");
ASSERT_TRUE(values.matches("^\\s*Triangles\\s*$"));
values = Tokenizer("\t20\tatoms");
ASSERT_TRUE(values.matches("^\\s*\\d+\\s+atoms\\s*$"));
}
TEST(Tokenizer, not_matches)
{
Tokenizer values("test word");
ASSERT_FALSE(values.matches("test2"));
ASSERT_FALSE(values.matches("^word"));
ASSERT_FALSE(values.matches("^ "));
ASSERT_FALSE(values.matches(" $"));
values = Tokenizer("Triangles");
ASSERT_FALSE(values.matches("^\\s*\\S+\\s+angles"));
values = Tokenizer("\t0x20\tatoms");
ASSERT_FALSE(values.matches("^\\s*\\d+\\s+atoms\\s*$"));
}
TEST(Tokenizer, as_vector1)
{
Tokenizer t(" \r\n test \t word \f");
@ -338,6 +381,9 @@ TEST(ValueTokenizer, contains)
ValueTokenizer values("test word");
ASSERT_TRUE(values.contains("test"));
ASSERT_TRUE(values.contains("word"));
values = ValueTokenizer("Triangles");
ASSERT_TRUE(values.contains("angles"));
ASSERT_TRUE(values.contains("Triangles"));
}
TEST(ValueTokenizer, not_contains)
@ -346,6 +392,33 @@ TEST(ValueTokenizer, not_contains)
ASSERT_FALSE(values.contains("test2"));
}
TEST(ValueTokenizer, matches)
{
ValueTokenizer values("test word");
ASSERT_TRUE(values.matches("test"));
ASSERT_TRUE(values.matches("^test"));
ASSERT_TRUE(values.matches("word"));
ASSERT_TRUE(values.matches("word$"));
ASSERT_TRUE(values.matches("^\\s*\\S+\\s+word"));
values = ValueTokenizer("Triangles");
ASSERT_TRUE(values.matches("^\\s*Triangles\\s*$"));
values = ValueTokenizer("\t20\tatoms");
ASSERT_TRUE(values.matches("^\\s*\\d+\\s+atoms\\s*$"));
}
TEST(ValueTokenizer, not_matches)
{
ValueTokenizer values("test word");
ASSERT_FALSE(values.matches("test2"));
ASSERT_FALSE(values.matches("^word"));
ASSERT_FALSE(values.matches("^ "));
ASSERT_FALSE(values.matches(" $"));
values = ValueTokenizer("Triangles");
ASSERT_FALSE(values.matches("^\\s*\\S+\\s+angles"));
values = ValueTokenizer("\t0x20\tatoms");
ASSERT_FALSE(values.matches("^\\s*\\d+\\s+atoms\\s*$"));
}
TEST(ValueTokenizer, missing_int)
{
ValueTokenizer values("10");