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Merge branch 'mdl/qs-rebased' into 'main'

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rebased mdl/enable-qs to merge with main

See merge request naaice/poet!34
This commit is contained in:
Marco De Lucia 2024-09-16 13:07:43 +02:00
commit d603589375
27 changed files with 518 additions and 840 deletions
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4
CMake/POET_Scripts.cmake
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@ -13,7 +13,7 @@ macro(get_POET_version)
WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}
OUTPUT_VARIABLE POET_GIT_VERSION
OUTPUT_STRIP_TRAILING_WHITESPACE)
if(NOT POET_GIT_BRANCH STREQUAL "master")
if(NOT POET_GIT_BRANCH STREQUAL "main")
set(POET_VERSION "${POET_GIT_BRANCH}/${POET_GIT_VERSION}")
else()
set(POET_VERSION "${POET_GIT_VERSION}")
@ -21,7 +21,7 @@ macro(get_POET_version)
elseif(EXISTS ${PROJECT_SOURCE_DIR}/.svn)
file(STRINGS .gitversion POET_VERSION)
else()
set(POET_VERSION "0.1")
set(POET_VERSION "not_versioned")
endif()
message(STATUS "Configuring POET version ${POET_VERSION}")

231
README.md
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@ -1,53 +1,63 @@
<!--
Time-stamp: "Last modified 2023-08-02 13:55:11 mluebke"
-->
# POET
[POET](https://doi.org/10.5281/zenodo.4757913) is a coupled reactive transport
simulator implementing a parallel architecture and a fast, original MPI-based
Distributed Hash Table.
[POET](https://doi.org/10.5281/zenodo.4757913) is a coupled reactive
transport simulator implementing a parallel architecture and a fast,
original MPI-based Distributed Hash Table.
![POET's Coupling Scheme](./docs/Scheme_POET_en.svg)
## Parsed code documentiation
A parsed version of POET's documentiation can be found at [Gitlab
A parsed version of POET's documentation can be found at [Gitlab
pages](https://naaice.git-pages.gfz-potsdam.de/poet).
## External Libraries
The following external header library is shipped with POET:
The following external libraries are shipped with POET:
- **argh** - https://github.com/adishavit/argh (BSD license)
- **IPhreeqc** with patches from GFZ -
https://github.com/usgs-coupled/iphreeqc -
https://git.gfz-potsdam.de/naaice/iphreeqc
- **tug** - https://git.gfz-potsdam.de/naaice/tug
- **CLI11** - <https://github.com/CLIUtils/CLI11>
- **IPhreeqc** with patches from GFZ/UP -
<https://github.com/usgs-coupled/iphreeqc> -
<https://git.gfz-potsdam.de/naaice/iphreeqc>
- **tug** - <https://git.gfz-potsdam.de/naaice/tug>
## Installation
### Requirements
To compile POET you need several software to be installed:
To compile POET you need following software to be installed:
- C/C++ compiler (tested with GCC)
- MPI-Implementation (tested with OpenMPI and MVAPICH)
- R language and environment
- CMake 3.9+
- Eigen3 3.4+ (required by `tug`)
- *optional*: `doxygen` with `dot` bindings for documentiation
- *optional*: `doxygen` with `dot` bindings for documentation
- R language and environment including headers or `-dev` packages
(distro dependent)
The following R libraries must then be installed, which will get the
needed dependencies automatically:
The following R packages (and their dependencies) must also be
installed:
- [Rcpp](https://cran.r-project.org/web/packages/Rcpp/index.html)
- [RInside](https://cran.r-project.org/web/packages/RInside/index.html)
- [qs](https://cran.r-project.org/web/packages/qs/index.html)
This can be simply achieved by issuing the following commands:
```sh
# start R environment
$ R
# install R dependencies (case sensitive!)
> install.packages(c("Rcpp", "RInside","qs"))
> q(save="no")
```
### Compiling source code
The generation of makefiles is done with CMake. You should be able to generate
Makefiles by running:
POET is built with CMake. You can generate Makefiles by running the
usual:
```sh
mkdir build && cd build
@ -58,23 +68,23 @@ This will create the directory `build` and processes the CMake files
and generate Makefiles from it. You're now able to run `make` to start
build process.
If everything went well you'll find the executable at
`build/app/poet`, but it is recommended to install the POET project
If everything went well you'll find the executables at
`build/src/poet`, but it is recommended to install the POET project
structure to a desired `CMAKE_INSTALL_PREFIX` with `make install`.
During the generation of Makefiles, various options can be specified
via `cmake -D <option>=<value> [...]`. Currently, there are the
following available options:
- **POET_DHT_Debug**=_boolean_ - toggles the output of detailed statistics about
DHT usage. Defaults to _OFF_.
- **POET_ENABLE_TESTING**=_boolean_ - enables small set of unit tests (more to
come). Defaults to _OFF_.
- **POET_PHT_ADDITIONAL_INFO**=_boolean_ - enabling the count of accesses to one
PHT bucket. Use with caution, as things will get slowed down significantly.
Defaults to _OFF_.
- **POET_PREPROCESS_BENCHS**=*boolean* - enables the preprocessing of predefined
models/benchmarks. Defaults to *ON*.
- **POET_DHT_Debug**=_boolean_ - toggles the output of detailed
statistics about DHT usage. Defaults to _OFF_.
- **POET_ENABLE_TESTING**=_boolean_ - enables small set of unit tests
(more to come). Defaults to _OFF_.
- **POET_PHT_ADDITIONAL_INFO**=_boolean_ - enabling the count of
accesses to one PHT bucket. Use with caution, as things will get
slowed down significantly. Defaults to _OFF_.
- **POET_PREPROCESS_BENCHS**=*boolean* - enables the preprocessing of
predefined models/benchmarks. Defaults to *ON*.
### Example: Build from scratch
@ -87,7 +97,7 @@ follows:
$ R
# install R dependencies
> install.packages(c("Rcpp", "RInside"))
> install.packages(c("Rcpp", "RInside","qs"))
> q(save="no")
# cd into POET project root
@ -131,38 +141,42 @@ poet
With the installation of POET, two executables are provided:
- `poet` - the main executable to run simulations
- `poet_init` - a preprocessor to generate input files for POET from R scripts
- `poet_init` - a preprocessor to generate input files for POET from
R scripts
Preprocessed benchmarks can be found in the `share/poet` directory with an
according *runtime* setup. More on those files and how to create them later.
Preprocessed benchmarks can be found in the `share/poet` directory
with an according *runtime* setup. More on those files and how to
create them later.
## Running
Run POET by `mpirun ./poet [OPTIONS] <RUNFILE> <SIMFILE> <OUTPUT_DIRECTORY>`
where:
Run POET by `mpirun ./poet [OPTIONS] <RUNFILE> <SIMFILE>
<OUTPUT_DIRECTORY>` where:
- **OPTIONS** - POET options (explained below)
- **RUNFILE** - Runtime parameters described as R script
- **SIMFILE** - Simulation input prepared by `poet_init`
- **OUTPUT_DIRECTORY** - path, where all output of POET should be stored
- **OUTPUT_DIRECTORY** - path, where all output of POET should be
stored
### POET options
### POET command line arguments
The following parameters can be set:
| Option | Value | Description |
|-----------------------------|--------------|--------------------------------------------------------------------------------------------------------------------------|
| **--work-package-size=** | _1..n_ | size of work packages (defaults to _5_) |
| **-P, --progress** | | show progress bar |
| **--ai-surrogate** | | activates the AI surrogate chemistry model (defaults to _OFF_) |
| **--dht** | | enabling DHT usage (defaults to _OFF_) |
| **--dht-strategy=** | _0-1_ | change DHT strategy. **NOT IMPLEMENTED YET** (Defaults to _0_) |
| **--dht-size=** | _1-n_ | size of DHT per process involved in megabyte (defaults to _1000 MByte_) |
| **--dht-snaps=** | _0-2_ | disable or enable storage of DHT snapshots |
| **--dht-file=** | `<SNAPSHOT>` | initializes DHT with the given snapshot file |
| **--interp-size** | _1-n_ | size of PHT (interpolation) per process in megabyte |
| **--interp-bucket-entries** | _1-n_ | number of entries to store at maximum in one PHT bucket |
| **--interp-min** | _1-n_ | number of entries in PHT bucket needed to start interpolation |
| Option | Value | Description |
|-----------------------------|--------------|----------------------------------------------------------------------------------|
| **--work-package-size=** | _1..n_ | size of work packages (defaults to _5_) |
| **-P, --progress** | | show progress bar |
| **--ai-surrogate** | | activates the AI surrogate chemistry model (defaults to _OFF_) |
| **--dht** | | enabling DHT usage (defaults to _OFF_) |
| **--qs** | | store results using qs::qsave() (.qs extension) instead of default RDS (.rds) |
| **--dht-strategy=** | _0-1_ | change DHT strategy. **NOT IMPLEMENTED YET** (Defaults to _0_) |
| **--dht-size=** | _1-n_ | size of DHT per process involved in megabyte (defaults to _1000 MByte_) |
| **--dht-snaps=** | _0-2_ | disable or enable storage of DHT snapshots |
| **--dht-file=** | `<SNAPSHOT>` | initializes DHT with the given snapshot file |
| **--interp-size** | _1-n_ | size of PHT (interpolation) per process in megabyte |
| **--interp-bucket-entries** | _1-n_ | number of entries to store at maximum in one PHT bucket |
| **--interp-min** | _1-n_ | number of entries in PHT bucket needed to start interpolation |
#### Additions to `dht-snaps`
@ -176,12 +190,13 @@ Following values can be set:
### Example: Running from scratch
We will continue the above example and start a simulation with *barite_het*,
which simulation files can be found in
`<INSTALL_DIR>/share/poet/barite/barite_het*`. As transport a heterogeneous
diffusion is used. It's a small 2D grid, 2x5 grid, simulating 50 time steps with
a time step size of 100 seconds. To start the simulation with 4 processes `cd`
into your previously installed POET-dir `<POET_INSTALL_DIR>/bin` and run:
We will continue the above example and start a simulation with
*barite_het*, which simulation files can be found in
`<INSTALL_DIR>/share/poet/barite/barite_het*`. As transport a
heterogeneous diffusion is used. It's a small 2D grid, 2x5 grid,
simulating 50 time steps with a time step size of 100 seconds. To
start the simulation with 4 processes `cd` into your previously
installed POET-dir `<POET_INSTALL_DIR>/bin` and run:
```sh
cp ../share/poet/barite/barite_het* .
@ -191,11 +206,11 @@ mpirun -n 4 ./poet barite_het_rt.R barite_het.rds output
After a finished simulation all data generated by POET will be found
in the directory `output`.
You might want to use the DHT to cache previously simulated data and reuse them
in further time-steps. Just append `--dht` to the options of POET to activate
the usage of the DHT. Also, after each iteration a DHT snapshot shall be
produced. This is done by appending the `--dht-snaps=<value>` option. The
resulting call would look like this:
You might want to use the DHT to cache previously simulated data and
reuse them in further time-steps. Just append `--dht` to the options
of POET to activate the usage of the DHT. Also, after each iteration a
DHT snapshot shall be produced. This is done by appending the
`--dht-snaps=<value>` option. The resulting call would look like this:
```sh
mpirun -n 4 ./poet --dht --dht-snaps=2 barite_het_rt.R barite_het.rds output
@ -253,12 +268,13 @@ produce any valid predictions.
## Defining a model
In order to provide a model to POET, you need to setup a R script which can then
be used by `poet_init` to generate the simulation input. Which parameters are
required can be found in the
[Wiki](https://git.gfz-potsdam.de/naaice/poet/-/wikis/Initialization). We try to
keep the document up-to-date. However, if you encounter missing information or
need help, please get in touch with us via the issue tracker or E-Mail.
In order to provide a model to POET, you need to setup a R script
which can then be used by `poet_init` to generate the simulation
input. Which parameters are required can be found in the
[Wiki](https://git.gfz-potsdam.de/naaice/poet/-/wikis/Initialization).
We try to keep the document up-to-date. However, if you encounter
missing information or need help, please get in touch with us via the
issue tracker or E-Mail.
`poet_init` can be used as follows:
@ -268,46 +284,59 @@ need help, please get in touch with us via the issue tracker or E-Mail.
where:
- **output** - name of the output file (defaults to the input file name
with the extension `.rds`)
- **setwd** - set the working directory to the directory of the input file (e.g.
to allow relative paths in the input script). However, the output file
will be stored in the directory from which `poet_init` was called.
- **output** - name of the output file (defaults to the input file
name with the extension `.rds`)
- **setwd** - set the working directory to the directory of the input
file (e.g. to allow relative paths in the input script). However,
the output file will be stored in the directory from which
`poet_init` was called.
## About the usage of MPI_Wtime()
Implemented time measurement functions uses `MPI_Wtime()`. Some
important information from the OpenMPI Man Page:
For example, on platforms that support it, the clock_gettime()
function will be used to obtain a monotonic clock value with whatever
precision is supported on that platform (e.g., nanoseconds).
## Additional functions for the AI surrogate
The AI surrogate can be activated for any benchmark and is by default initiated
as a sequential keras model with three hidden layer of depth 48, 96, 24 with
relu activation and adam optimizer. All functions in `ai_surrogate_model.R` can
be overridden by adding custom definitions via an R file in the input script.
This is done by adding the path to this file in the input script. Simply add the
path as an element called `ai_surrogate_input_script` to the `chemistry_setup`
list. Please use the global variable `ai_surrogate_base_path` as a base path
The AI surrogate can be activated for any benchmark and is by default
initiated as a sequential keras model with three hidden layer of depth
48, 96, 24 with relu activation and adam optimizer. All functions in
`ai_surrogate_model.R` can be overridden by adding custom definitions
via an R file in the input script. This is done by adding the path to
this file in the input script. Simply add the path as an element
called `ai_surrogate_input_script` to the `chemistry_setup` list.
Please use the global variable `ai_surrogate_base_path` as a base path
when relative filepaths are used in custom funtions.
**There is currently no default implementation to determine the validity of
predicted values.** This means, that every input script must include an R source
file with a custom function `validate_predictions(predictors, prediction)`.
Examples for custom functions can be found for the barite_200 benchmark
**There is currently no default implementation to determine the
validity of predicted values.** This means, that every input script
must include an R source file with a custom function
`validate_predictions(predictors, prediction)`. Examples for custom
functions can be found for the barite_200 benchmark
The functions can be defined as follows:
`validate_predictions(predictors, prediction)`: Returns a boolean index vector
that signals for each row in the predictions if the values are considered valid.
Can eg. be implemented as a mass balance threshold between the predictors and
the prediction.
`validate_predictions(predictors, prediction)`: Returns a boolean
index vector that signals for each row in the predictions if the
values are considered valid. Can eg. be implemented as a mass balance
threshold between the predictors and the prediction.
`initiate_model()`: Returns a keras model. Can be used to load pretrained
models.
`initiate_model()`: Returns a keras model. Can be used to load
pretrained models.
`preprocess(df, backtransform = FALSE, outputs = FALSE)`: Returns the
scaled/transformed/backtransformed dataframe. The `backtransform` flag signals
if the current processing step is applied to data that's assumed to be scaled
and expects backtransformed values. The `outputs` flag signals if the current
processing step is applied to the output or tatget of the model. This can be
used to eg. skip these processing steps and only scale the model input.
scaled/transformed/backtransformed dataframe. The `backtransform` flag
signals if the current processing step is applied to data that's
assumed to be scaled and expects backtransformed values. The `outputs`
flag signals if the current processing step is applied to the output
or tatget of the model. This can be used to eg. skip these processing
steps and only scale the model input.
`training_step (model, predictor, target, validity)`: Trains the model after
each iteration. `validity` is the bool index vector given by
`validate_predictions` and can eg. be used to only train on values that have not
been valid predictions.
`training_step (model, predictor, target, validity)`: Trains the model
after each iteration. `validity` is the bool index vector given by
`validate_predictions` and can eg. be used to only train on values
that have not been valid predictions.

40
R_lib/init_r_lib.R
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@ -1,15 +1,33 @@
pqc_to_grid <- function(pqc_in, grid) {
### Copyright (C) 2018-2024 Marco De Lucia, Max Luebke (GFZ Potsdam, University of Potsdam)
###
### POET is free software; you can redistribute it and/or modify it under the
### terms of the GNU General Public License as published by the Free Software
### Foundation; either version 2 of the License, or (at your option) any later
### version.
###
### POET is distributed in the hope that it will be useful, but WITHOUT ANY
### WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
### A PARTICULAR PURPOSE. See the GNU General Public License for more details.
###
### You should have received a copy of the GNU General Public License along with
### this program; if not, write to the Free Software Foundation, Inc., 51
### Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
##' @param pqc_mat matrix, containing IDs and PHREEQC outputs
##' @param grid matrix, zonation referring to pqc_mat$ID
##' @return a data.frame
pqc_to_grid <- function(pqc_mat, grid) {
# Convert the input DataFrame to a matrix
pqc_in <- as.matrix(pqc_in)
pqc_mat <- as.matrix(pqc_mat)
# Flatten the matrix into a vector
id_vector <- as.numeric(t(grid))
id_vector <- as.integer(t(grid))
# Find the matching rows in the matrix
row_indices <- match(id_vector, pqc_in[, "ID"])
row_indices <- match(id_vector, pqc_mat[, "ID"])
# Extract the matching rows from pqc_in to size of grid matrix
result_mat <- pqc_in[row_indices, ]
# Extract the matching rows from pqc_mat to size of grid matrix
result_mat <- pqc_mat[row_indices, ]
# Convert the result matrix to a data frame
res_df <- as.data.frame(result_mat)
@ -23,6 +41,12 @@ pqc_to_grid <- function(pqc_in, grid) {
return(res_df)
}
##' @param pqc_mat matrix,
##' @param transport_spec column name of species in pqc_mat
##' @param id
##' @title
##' @return
resolve_pqc_bound <- function(pqc_mat, transport_spec, id) {
df <- as.data.frame(pqc_mat, check.names = FALSE)
value <- df[df$ID == id, transport_spec]
@ -34,6 +58,10 @@ resolve_pqc_bound <- function(pqc_mat, transport_spec, id) {
return(value)
}
##' @title
##' @param init_grid
##' @param new_names
##' @return
add_missing_transport_species <- function(init_grid, new_names) {
# add 'ID' to new_names front, as it is not a transport species but required
new_names <- c("ID", new_names)

54
R_lib/kin_r_library.R
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@ -1,5 +1,3 @@
## Time-stamp: "Last modified 2023-08-15 11:58:23 delucia"
### Copyright (C) 2018-2023 Marco De Lucia, Max Luebke (GFZ Potsdam)
###
### POET is free software; you can redistribute it and/or modify it under the
@ -35,14 +33,18 @@ master_init <- function(setup, out_dir, init_field) {
setup$iterations <- setup$maxiter
setup$simulation_time <- 0
dgts <- as.integer(ceiling(log10(setup$maxiter)))
## string format to use in sprintf
fmt <- paste0("%0", dgts, "d")
if (is.null(setup[["store_result"]])) {
setup$store_result <- TRUE
}
if (setup$store_result) {
init_field_out <- paste0(out_dir, "/iter_0.rds")
init_field_out <- paste0(out_dir, "/iter_", sprintf(fmt = fmt, 0), ".", setup$out_ext)
init_field <- data.frame(init_field, check.names = FALSE)
saveRDS(init_field, file = init_field_out)
SaveRObj(x = init_field, path = init_field_out)
msgm("Stored initial field in ", init_field_out)
if (is.null(setup[["out_save"]])) {
setup$out_save <- seq(1, setup$iterations)
@ -61,7 +63,7 @@ master_iteration_end <- function(setup, state_T, state_C) {
iter <- setup$iter
# print(iter)
## max digits for iterations
dgts <- as.integer(ceiling(log10(setup$maxiter)))
dgts <- as.integer(ceiling(log10(setup$maxiter + 1)))
## string format to use in sprintf
fmt <- paste0("%0", dgts, "d")
@ -69,21 +71,23 @@ master_iteration_end <- function(setup, state_T, state_C) {
## comprised in setup$out_save
if (setup$store_result) {
if (iter %in% setup$out_save) {
nameout <- paste0(setup$out_dir, "/iter_", sprintf(fmt = fmt, iter), ".rds")
nameout <- paste0(setup$out_dir, "/iter_", sprintf(fmt = fmt, iter), ".", setup$out_ext)
state_T <- data.frame(state_T, check.names = FALSE)
state_C <- data.frame(state_C, check.names = FALSE)
ai_surrogate_info <- list(
prediction_time = if(exists("ai_prediction_time")) as.integer(ai_prediction_time) else NULL,
training_time = if(exists("ai_training_time")) as.integer(ai_training_time) else NULL,
valid_predictions = if(exists("validity_vector")) validity_vector else NULL)
saveRDS(list(
prediction_time = if (exists("ai_prediction_time")) as.integer(ai_prediction_time) else NULL,
training_time = if (exists("ai_training_time")) as.integer(ai_training_time) else NULL,
valid_predictions = if (exists("validity_vector")) validity_vector else NULL
)
SaveRObj(x = list(
T = state_T,
C = state_C,
simtime = as.integer(setup$simulation_time),
totaltime = as.integer(totaltime),
ai_surrogate_info = ai_surrogate_info
), file = nameout)
), path = nameout)
msgm("results stored in <", nameout, ">")
}
}
@ -172,3 +176,31 @@ GetWorkPackageSizesVector <- function(n_packages, package_size, len) {
ids <- rep(1:n_packages, times = package_size, each = 1)[1:len]
return(as.integer(table(ids)))
}
## Handler to read R objs from binary files using either builtin
## readRDS() or qs::qread() based on file extension
ReadRObj <- function(path) {
## code borrowed from tools::file_ext()
pos <- regexpr("\\.([[:alnum:]]+)$", path)
extension <- ifelse(pos > -1L, substring(path, pos + 1L), "")
switch(extension,
rds = readRDS(path),
qs = qs::qread(path)
)
}
## Handler to store R objs to binary files using either builtin
## saveRDS() or qs::qsave() based on file extension
SaveRObj <- function(x, path) {
msgm("Storing to", path)
## code borrowed from tools::file_ext()
pos <- regexpr("\\.([[:alnum:]]+)$", path)
extension <- ifelse(pos > -1L, substring(path, pos + 1L), "")
switch(extension,
rds = saveRDS(object = x, file = path),
qs = qs::qsave(x = x, file = path)
)
}

9
bench/CMakeLists.txt
View File

@ -6,18 +6,19 @@ function(ADD_BENCH_TARGET TARGET POET_BENCH_LIST RT_FILES OUT_PATH)
foreach(BENCH_FILE ${${POET_BENCH_LIST}})
get_filename_component(BENCH_NAME ${BENCH_FILE} NAME_WE)
set(OUT_FILE ${CMAKE_CURRENT_BINARY_DIR}/${BENCH_NAME}.rds)
set(OUT_FILE ${CMAKE_CURRENT_BINARY_DIR}/${BENCH_NAME})
set(OUT_FILE_EXT ${OUT_FILE}.qs)
add_custom_command(
OUTPUT ${OUT_FILE}
COMMAND $<TARGET_FILE:poet_init> -o ${OUT_FILE} -s ${CMAKE_CURRENT_SOURCE_DIR}/${BENCH_FILE}
OUTPUT ${OUT_FILE_EXT}
COMMAND $<TARGET_FILE:poet_init> -n ${OUT_FILE} -s ${CMAKE_CURRENT_SOURCE_DIR}/${BENCH_FILE}
COMMENT "Running poet_init on ${BENCH_FILE}"
DEPENDS poet_init ${CMAKE_CURRENT_SOURCE_DIR}/${BENCH_FILE}
VERBATIM
COMMAND_EXPAND_LISTS
)
list(APPEND OUT_FILES_LIST ${OUT_FILE})
list(APPEND OUT_FILES_LIST ${OUT_FILE_EXT})
endforeach(BENCH_FILE ${${POET_BENCH_LIST}})

2
ext/iphreeqc

@ -1 +1 @@
Subproject commit 48e65d87ad70f84aec01c27d9560cd3094a8129c
Subproject commit e6e5e0d5156c093241a53e6ce074ef346d64ae26

1
src/Base/Macros.hpp
View File

@ -1,4 +1,3 @@
// Time-stamp: "Last modified 2023-08-09 14:16:04 mluebke"
#ifndef MACROS_H
#define MACROS_H

60
src/Base/RInsidePOET.hpp
View File

@ -1,17 +1,13 @@
#ifndef RPOET_H_
#define RPOET_H_
#pragma once
#include <RInside.h>
#include <Rcpp.h>
#include <Rinternals.h>
#include <cstddef>
#include <exception>
#include <optional>
#include <stdexcept>
#include <memory>
#include <string>
#include <utility>
#include <vector>
namespace poet {
class RInsidePOET : public RInside {
public:
static RInsidePOET &getInstance() {
@ -33,44 +29,64 @@ private:
RInsidePOET() : RInside(){};
};
template <typename T> class RHookFunction {
/**
* @brief Deferred evaluation function
*
* The class is intended to call R functions within an existing RInside
* instance. The problem with "original" Rcpp::Function is that they require:
* 1. RInside instance already present, restricting the declaration of
* Rcpp::Functions in global scope
* 2. Require the function to be present. Otherwise, they will throw an
* exception.
* This class solves both problems by deferring the evaluation of the function
* until the constructor is called and evaluating whether the function is
* present or not, wihout throwing an exception.
*
* @tparam T Return type of the function
*/
class DEFunc {
public:
RHookFunction() {}
RHookFunction(RInside &R, const std::string &f_name) {
DEFunc() {}
DEFunc(const std::string &f_name) {
try {
this->func = Rcpp::Function(Rcpp::as<SEXP>(R.parseEval(f_name.c_str())));
this->func = std::make_shared<Rcpp::Function>(f_name);
} catch (const std::exception &e) {
}
}
RHookFunction(SEXP f) {
DEFunc(SEXP f) {
try {
this->func = Rcpp::Function(f);
this->func = std::make_shared<Rcpp::Function>(f);
} catch (const std::exception &e) {
}
}
template <typename... Args> T operator()(Args... args) const {
if (func.has_value()) {
return (Rcpp::as<T>(this->func.value()(args...)));
template <typename... Args> SEXP operator()(Args... args) const {
if (func) {
return (*this->func)(args...);
} else {
throw std::exception();
}
}
RHookFunction &operator=(const RHookFunction &rhs) {
DEFunc &operator=(const DEFunc &rhs) {
this->func = rhs.func;
return *this;
}
RHookFunction(const RHookFunction &rhs) { this->func = rhs.func; }
DEFunc(const DEFunc &rhs) { this->func = rhs.func; }
bool isValid() const { return this->func.has_value(); }
bool isValid() const { return static_cast<bool>(func); }
SEXP asSEXP() const { return Rcpp::as<SEXP>(this->func.value()); }
SEXP asSEXP() const {
if (!func) {
return R_NilValue;
}
return Rcpp::as<SEXP>(*this->func.get());
}
private:
std::optional<Rcpp::Function> func;
std::shared_ptr<Rcpp::Function> func;
};
#endif // RPOET_H_
} // namespace poet

459
src/Base/argh.hpp
View File

@ -1,459 +0,0 @@
/*
** Copyright (c) 2016, Adi Shavit All rights reserved.
**
** Redistribution and use in source and binary forms, with or without
** modification, are permitted provided that the following conditions are met:
**
** * Redistributions of source code must retain the above copyright notice, this
** list of conditions and the following disclaimer. * Redistributions in
** binary form must reproduce the above copyright notice, this list of
** conditions and the following disclaimer in the documentation and/or other
** materials provided with the distribution. * Neither the name of nor the
** names of its contributors may be used to endorse or promote products
** derived from this software without specific prior written permission.
**
** THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
** AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
** IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
** ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE
** LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
** CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
** SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
** INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
** CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
** ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
** POSSIBILITY OF SUCH DAMAGE.
*/
#pragma once
#include <algorithm>
#include <sstream>
#include <string>
#include <vector>
#include <set>
#include <map>
#include <cassert>
namespace argh
{
// Terminology:
// A command line is composed of 2 types of args:
// 1. Positional args, i.e. free standing values
// 2. Options: args beginning with '-'. We identify two kinds:
// 2.1: Flags: boolean options => (exist ? true : false)
// 2.2: Parameters: a name followed by a non-option value
#if !defined(__GNUC__) || (__GNUC__ >= 5)
using string_stream = std::istringstream;
#else
// Until GCC 5, istringstream did not have a move constructor.
// stringstream_proxy is used instead, as a workaround.
class stringstream_proxy
{
public:
stringstream_proxy() = default;
// Construct with a value.
stringstream_proxy(std::string const& value) :
stream_(value)
{}
// Copy constructor.
stringstream_proxy(const stringstream_proxy& other) :
stream_(other.stream_.str())
{
stream_.setstate(other.stream_.rdstate());
}
void setstate(std::ios_base::iostate state) { stream_.setstate(state); }
// Stream out the value of the parameter.
// If the conversion was not possible, the stream will enter the fail state,
// and operator bool will return false.
template<typename T>
stringstream_proxy& operator >> (T& thing)
{
stream_ >> thing;
return *this;
}
// Get the string value.
std::string str() const { return stream_.str(); }
std::stringbuf* rdbuf() const { return stream_.rdbuf(); }
// Check the state of the stream.
// False when the most recent stream operation failed
operator bool() const { return !!stream_; }
~stringstream_proxy() = default;
private:
std::istringstream stream_;
};
using string_stream = stringstream_proxy;
#endif
class parser
{
public:
enum Mode { PREFER_FLAG_FOR_UNREG_OPTION = 1 << 0,
PREFER_PARAM_FOR_UNREG_OPTION = 1 << 1,
NO_SPLIT_ON_EQUALSIGN = 1 << 2,
SINGLE_DASH_IS_MULTIFLAG = 1 << 3,
};
parser() = default;
parser(std::initializer_list<char const* const> pre_reg_names)
{ add_params(pre_reg_names); }
parser(const char* const argv[], int mode = PREFER_FLAG_FOR_UNREG_OPTION)
{ parse(argv, mode); }
parser(int argc, const char* const argv[], int mode = PREFER_FLAG_FOR_UNREG_OPTION)
{ parse(argc, argv, mode); }
void add_param(std::string const& name);
void add_params(std::initializer_list<char const* const> init_list);
void parse(const char* const argv[], int mode = PREFER_FLAG_FOR_UNREG_OPTION);
void parse(int argc, const char* const argv[], int mode = PREFER_FLAG_FOR_UNREG_OPTION);
std::multiset<std::string> const& flags() const { return flags_; }
std::map<std::string, std::string> const& params() const { return params_; }
std::vector<std::string> const& pos_args() const { return pos_args_; }
// begin() and end() for using range-for over positional args.
std::vector<std::string>::const_iterator begin() const { return pos_args_.cbegin(); }
std::vector<std::string>::const_iterator end() const { return pos_args_.cend(); }
size_t size() const { return pos_args_.size(); }
//////////////////////////////////////////////////////////////////////////
// Accessors
// flag (boolean) accessors: return true if the flag appeared, otherwise false.
bool operator[](std::string const& name) const;
// multiple flag (boolean) accessors: return true if at least one of the flag appeared, otherwise false.
bool operator[](std::initializer_list<char const* const> init_list) const;
// returns positional arg string by order. Like argv[] but without the options
std::string const& operator[](size_t ind) const;
// returns a std::istream that can be used to convert a positional arg to a typed value.
string_stream operator()(size_t ind) const;
// same as above, but with a default value in case the arg is missing (index out of range).
template<typename T>
string_stream operator()(size_t ind, T&& def_val) const;
// parameter accessors, give a name get an std::istream that can be used to convert to a typed value.
// call .str() on result to get as string
string_stream operator()(std::string const& name) const;
// accessor for a parameter with multiple names, give a list of names, get an std::istream that can be used to convert to a typed value.
// call .str() on result to get as string
// returns the first value in the list to be found.
string_stream operator()(std::initializer_list<char const* const> init_list) const;
// same as above, but with a default value in case the param was missing.
// Non-string def_val types must have an operator<<() (output stream operator)
// If T only has an input stream operator, pass the string version of the type as in "3" instead of 3.
template<typename T>
string_stream operator()(std::string const& name, T&& def_val) const;
// same as above but for a list of names. returns the first value to be found.
template<typename T>
string_stream operator()(std::initializer_list<char const* const> init_list, T&& def_val) const;
private:
string_stream bad_stream() const;
std::string trim_leading_dashes(std::string const& name) const;
bool is_number(std::string const& arg) const;
bool is_option(std::string const& arg) const;
bool got_flag(std::string const& name) const;
bool is_param(std::string const& name) const;
private:
std::vector<std::string> args_;
std::map<std::string, std::string> params_;
std::vector<std::string> pos_args_;
std::multiset<std::string> flags_;
std::set<std::string> registeredParams_;
std::string empty_;
};
//////////////////////////////////////////////////////////////////////////
inline void parser::parse(const char * const argv[], int mode)
{
int argc = 0;
for (auto argvp = argv; *argvp; ++argc, ++argvp);
parse(argc, argv, mode);
}
//////////////////////////////////////////////////////////////////////////
inline void parser::parse(int argc, const char* const argv[], int mode /*= PREFER_FLAG_FOR_UNREG_OPTION*/)
{
// convert to strings
args_.resize(argc);
std::transform(argv, argv + argc, args_.begin(), [](const char* const arg) { return arg; });
// parse line
for (auto i = 0u; i < args_.size(); ++i)
{
if (!is_option(args_[i]))
{
pos_args_.emplace_back(args_[i]);
continue;
}
auto name = trim_leading_dashes(args_[i]);
if (!(mode & NO_SPLIT_ON_EQUALSIGN))
{
auto equalPos = name.find('=');
if (equalPos != std::string::npos)
{
params_.insert({ name.substr(0, equalPos), name.substr(equalPos + 1) });
continue;
}
}
// if the option is unregistered and should be a multi-flag
if (1 == (args_[i].size() - name.size()) && // single dash
argh::parser::SINGLE_DASH_IS_MULTIFLAG & mode && // multi-flag mode
!is_param(name)) // unregistered
{
std::string keep_param;
if (!name.empty() && is_param(std::string(1ul, name.back()))) // last char is param
{
keep_param += name.back();
name.resize(name.size() - 1);
}
for (auto const& c : name)
{
flags_.emplace(std::string{ c });
}
if (!keep_param.empty())
{
name = keep_param;
}
else
{
continue; // do not consider other options for this arg
}
}
// any potential option will get as its value the next arg, unless that arg is an option too
// in that case it will be determined a flag.
if (i == args_.size() - 1 || is_option(args_[i + 1]))
{
flags_.emplace(name);
continue;
}
// if 'name' is a pre-registered option, then the next arg cannot be a free parameter to it is skipped
// otherwise we have 2 modes:
// PREFER_FLAG_FOR_UNREG_OPTION: a non-registered 'name' is determined a flag.
// The following value (the next arg) will be a free parameter.
//
// PREFER_PARAM_FOR_UNREG_OPTION: a non-registered 'name' is determined a parameter, the next arg
// will be the value of that option.
assert(!(mode & argh::parser::PREFER_FLAG_FOR_UNREG_OPTION)
|| !(mode & argh::parser::PREFER_PARAM_FOR_UNREG_OPTION));
bool preferParam = mode & argh::parser::PREFER_PARAM_FOR_UNREG_OPTION;
if (is_param(name) || preferParam)
{
params_.insert({ name, args_[i + 1] });
++i; // skip next value, it is not a free parameter
continue;
}
else
{
flags_.emplace(name);
}
};
}
//////////////////////////////////////////////////////////////////////////
inline string_stream parser::bad_stream() const
{
string_stream bad;
bad.setstate(std::ios_base::failbit);
return bad;
}
//////////////////////////////////////////////////////////////////////////
inline bool parser::is_number(std::string const& arg) const
{
// inefficient but simple way to determine if a string is a number (which can start with a '-')
std::istringstream istr(arg);
double number;
istr >> number;
return !(istr.fail() || istr.bad());
}
//////////////////////////////////////////////////////////////////////////
inline bool parser::is_option(std::string const& arg) const
{
assert(0 != arg.size());
if (is_number(arg))
return false;
return '-' == arg[0];
}
//////////////////////////////////////////////////////////////////////////
inline std::string parser::trim_leading_dashes(std::string const& name) const
{
auto pos = name.find_first_not_of('-');
return std::string::npos != pos ? name.substr(pos) : name;
}
//////////////////////////////////////////////////////////////////////////
inline bool argh::parser::got_flag(std::string const& name) const
{
return flags_.end() != flags_.find(trim_leading_dashes(name));
}
//////////////////////////////////////////////////////////////////////////
inline bool argh::parser::is_param(std::string const& name) const
{
return registeredParams_.count(name);
}
//////////////////////////////////////////////////////////////////////////
inline bool parser::operator[](std::string const& name) const
{
return got_flag(name);
}
//////////////////////////////////////////////////////////////////////////
inline bool parser::operator[](std::initializer_list<char const* const> init_list) const
{
return std::any_of(init_list.begin(), init_list.end(), [&](char const* const name) { return got_flag(name); });
}
//////////////////////////////////////////////////////////////////////////
inline std::string const& parser::operator[](size_t ind) const
{
if (ind < pos_args_.size())
return pos_args_[ind];
return empty_;
}
//////////////////////////////////////////////////////////////////////////
inline string_stream parser::operator()(std::string const& name) const
{
auto optIt = params_.find(trim_leading_dashes(name));
if (params_.end() != optIt)
return string_stream(optIt->second);
return bad_stream();
}
//////////////////////////////////////////////////////////////////////////
inline string_stream parser::operator()(std::initializer_list<char const* const> init_list) const
{
for (auto& name : init_list)
{
auto optIt = params_.find(trim_leading_dashes(name));
if (params_.end() != optIt)
return string_stream(optIt->second);
}
return bad_stream();
}
//////////////////////////////////////////////////////////////////////////
template<typename T>
string_stream parser::operator()(std::string const& name, T&& def_val) const
{
auto optIt = params_.find(trim_leading_dashes(name));
if (params_.end() != optIt)
return string_stream(optIt->second);
std::ostringstream ostr;
ostr << def_val;
return string_stream(ostr.str()); // use default
}
//////////////////////////////////////////////////////////////////////////
// same as above but for a list of names. returns the first value to be found.
template<typename T>
string_stream parser::operator()(std::initializer_list<char const* const> init_list, T&& def_val) const
{
for (auto& name : init_list)
{
auto optIt = params_.find(trim_leading_dashes(name));
if (params_.end() != optIt)
return string_stream(optIt->second);
}
std::ostringstream ostr;
ostr << def_val;
return string_stream(ostr.str()); // use default
}
//////////////////////////////////////////////////////////////////////////
inline string_stream parser::operator()(size_t ind) const
{
if (pos_args_.size() <= ind)
return bad_stream();
return string_stream(pos_args_[ind]);
}
//////////////////////////////////////////////////////////////////////////
template<typename T>
string_stream parser::operator()(size_t ind, T&& def_val) const
{
if (pos_args_.size() <= ind)
{
std::ostringstream ostr;
ostr << def_val;
return string_stream(ostr.str());
}
return string_stream(pos_args_[ind]);
}
//////////////////////////////////////////////////////////////////////////
inline void parser::add_param(std::string const& name)
{
registeredParams_.insert(trim_leading_dashes(name));
}
//////////////////////////////////////////////////////////////////////////
inline void parser::add_params(std::initializer_list<char const* const> init_list)
{
for (auto& name : init_list)
registeredParams_.insert(trim_leading_dashes(name));
}
}

14
src/CMakeLists.txt
View File

@ -27,6 +27,16 @@ target_link_libraries(
PUBLIC MPI::MPI_C
)
include(FetchContent)
FetchContent_Declare(
cli11
QUIET
GIT_REPOSITORY https://github.com/CLIUtils/CLI11.git
GIT_TAG v2.4.2
)
FetchContent_MakeAvailable(cli11)
# add_library(poetlib
# Base/Grid.cpp
# Base/SimParams.cpp
@ -75,11 +85,11 @@ file(READ "${PROJECT_SOURCE_DIR}/R_lib/ai_surrogate_model.R" R_AI_SURROGATE_LIB)
configure_file(poet.hpp.in poet.hpp @ONLY)
add_executable(poet poet.cpp)
target_link_libraries(poet PRIVATE POETLib MPI::MPI_C RRuntime)
target_link_libraries(poet PRIVATE POETLib MPI::MPI_C RRuntime CLI11::CLI11)
target_include_directories(poet PRIVATE "${CMAKE_CURRENT_BINARY_DIR}")
add_executable(poet_init initializer.cpp)
target_link_libraries(poet_init PRIVATE POETLib RRuntime)
target_link_libraries(poet_init PRIVATE POETLib RRuntime CLI11::CLI11)
target_include_directories(poet_init PRIVATE "${CMAKE_CURRENT_BINARY_DIR}")
install(TARGETS poet poet_init DESTINATION bin)

1
src/Chemistry/SurrogateModels/DHT.c
View File

@ -1,4 +1,3 @@
/// Time-stamp: "Last modified 2023-08-10 11:50:46 mluebke"
/*
** Copyright (C) 2017-2021 Max Luebke (University of Potsdam)
**

5
src/Chemistry/SurrogateModels/DHT_Wrapper.cpp
View File

@ -1,4 +1,3 @@
// Time-stamp: "Last modified 2023-11-01 10:54:45 mluebke"
/*
** Copyright (C) 2018-2021 Alexander Lindemann, Max Luebke (University of
@ -25,6 +24,7 @@
#include "Init/InitialList.hpp"
#include "Rounding.hpp"
#include <Rcpp/proxy/ProtectedProxy.h>
#include <algorithm>
#include <cassert>
#include <cmath>
@ -267,7 +267,8 @@ LookupKey DHT_Wrapper::fuzzForDHT_R(const std::vector<double> &cell,
NamedVector<double> input_nv(this->output_names, cell);
const std::vector<double> eval_vec = hooks.dht_fuzz(input_nv);
const std::vector<double> eval_vec =
Rcpp::as<std::vector<double>>(hooks.dht_fuzz(input_nv));
assert(eval_vec.size() == this->key_count);
LookupKey vecFuzz(this->key_count + 1, {.0});

1
src/Chemistry/SurrogateModels/DHT_Wrapper.hpp
View File

@ -1,4 +1,3 @@
// Time-stamp: "Last modified 2023-09-08 14:43:02 mluebke"
/*
** Copyright (C) 2018-2021 Alexander Lindemann, Max Luebke (University of

1
src/Chemistry/SurrogateModels/HashFunctions.cpp
View File

@ -1,4 +1,3 @@
// Time-stamp: "Last modified 2023-04-24 23:20:55 mluebke"
/*
**-----------------------------------------------------------------------------
** MurmurHash2 was written by Austin Appleby, and is placed in the public

1
src/Chemistry/SurrogateModels/HashFunctions.hpp
View File

@ -1,4 +1,3 @@
// // Time-stamp: "Last modified 2023-03-31 14:59:49 mluebke"
/*
** Copyright (C) 2018-2021 Alexander Lindemann, Max Luebke (University of

1
src/Chemistry/SurrogateModels/Interpolation.hpp
View File

@ -1,4 +1,3 @@
// Time-stamp: "Last modified 2023-08-16 16:49:31 mluebke"
#ifndef INTERPOLATION_H_
#define INTERPOLATION_H_

5
src/Chemistry/SurrogateModels/InterpolationModule.cpp
View File

@ -1,4 +1,3 @@
// Time-stamp: "Last modified 2023-08-16 17:02:31 mluebke"
#include "Init/InitialList.hpp"
#include "Interpolation.hpp"
@ -9,6 +8,7 @@
#include "Rounding.hpp"
#include <Rcpp.h>
#include <Rcpp/proxy/ProtectedProxy.h>
#include <Rinternals.h>
#include <algorithm>
@ -94,7 +94,8 @@ void InterpolationModule::tryInterpolation(WorkPackage &work_package) {
if (hooks.interp_pre.isValid()) {
NamedVector<double> nv_in(this->out_names, work_package.input[wp_i]);
auto rm_indices = hooks.interp_pre(nv_in, pht_result.in_values);
std::vector<int> rm_indices = Rcpp::as<std::vector<int>>(
hooks.interp_pre(nv_in, pht_result.in_values));
pht_result.size -= rm_indices.size();

1
src/Chemistry/SurrogateModels/LookupKey.hpp
View File

@ -1,4 +1,3 @@
// Time-stamp: "Last modified 2023-08-11 10:12:52 mluebke"
#ifndef LOOKUPKEY_H_
#define LOOKUPKEY_H_

1
src/Chemistry/SurrogateModels/ProximityHashTable.cpp
View File

@ -1,4 +1,3 @@
// Time-stamp: "Last modified 2023-08-15 14:50:59 mluebke"
#include "Interpolation.hpp"
#include "DHT_Wrapper.hpp"

20
src/Init/DiffusionInit.cpp
View File

@ -27,9 +27,9 @@ namespace poet {
enum SEXP_TYPE { SEXP_IS_LIST, SEXP_IS_VEC };
const std::map<std::uint8_t, std::string> tug_side_mapping = {
{tug::BC_SIDE_RIGHT, "E"},
{tug::BC_SIDE_LEFT, "W"},
{tug::BC_SIDE_TOP, "N"},
{tug::BC_SIDE_RIGHT , "E"},
{tug::BC_SIDE_LEFT , "W"},
{tug::BC_SIDE_TOP , "N"},
{tug::BC_SIDE_BOTTOM, "S"}};
static std::vector<TugType> colMajToRowMaj(const Rcpp::NumericVector &vec,
@ -146,7 +146,7 @@ InitialList::resolveBoundaries(const Rcpp::List &boundaries_list,
extend_initial_grid(this->initial_grid, this->transport_names);
}
for (const auto &species : this->transport_names) {
for (const auto &species_name : this->transport_names) {
Rcpp::List spec_list;
for (const auto &side : tug_side_mapping) {
@ -163,8 +163,8 @@ InitialList::resolveBoundaries(const Rcpp::List &boundaries_list,
if (boundaries_list.containsElementNamed(side.second.c_str())) {
const Rcpp::List mapping = boundaries_list[side.second];
const Rcpp::NumericVector cells = mapping["cell"];
const Rcpp::NumericVector values = mapping["sol_id"];
const Rcpp::IntegerVector cells = mapping["cell"]; // MDL 2024-06-13
const Rcpp::IntegerVector values = mapping["sol_id"]; // MDL
const Rcpp::CharacterVector type_str = mapping["type"];
if (cells.size() != values.size()) {
@ -180,7 +180,7 @@ InitialList::resolveBoundaries(const Rcpp::List &boundaries_list,
} else if (type_str[i] == "constant") {
c_type[c_id] = tug::BC_TYPE_CONSTANT;
c_value[c_id] = Rcpp::as<TugType>(
resolve_R(this->phreeqc_mat, Rcpp::wrap(species), values[i]));
resolve_R(this->phreeqc_mat, Rcpp::wrap(species_name), values[i]));
} else {
throw std::runtime_error("Unknown boundary type");
}
@ -191,7 +191,7 @@ InitialList::resolveBoundaries(const Rcpp::List &boundaries_list,
Rcpp::Named("type") = c_type, Rcpp::Named("value") = c_value);
}
bound_list[species] = spec_list;
bound_list[species_name] = spec_list;
if (inner_boundaries.size() > 0) {
const Rcpp::NumericVector &inner_row_vec = inner_boundaries["row"];
@ -212,10 +212,10 @@ InitialList::resolveBoundaries(const Rcpp::List &boundaries_list,
rows.push_back(inner_row_vec[i] - 1);
cols.push_back(inner_col_vec[i] - 1);
c_value.push_back(Rcpp::as<TugType>(resolve_R(
this->phreeqc_mat, Rcpp::wrap(species), inner_pqc_id_vec[i])));
this->phreeqc_mat, Rcpp::wrap(species_name), inner_pqc_id_vec[i])));
}
inner_bound[species] =
inner_bound[species_name] =
Rcpp::List::create(Rcpp::Named("row") = Rcpp::wrap(rows),
Rcpp::Named("col") = Rcpp::wrap(cols),
Rcpp::Named("value") = Rcpp::wrap(c_value));

8
src/Init/InitialList.hpp
View File

@ -215,10 +215,10 @@ private:
public:
struct ChemistryHookFunctions {
RHookFunction<bool> dht_fill;
RHookFunction<std::vector<double>> dht_fuzz;
RHookFunction<std::vector<std::size_t>> interp_pre;
RHookFunction<bool> interp_post;
poet::DEFunc dht_fill;
poet::DEFunc dht_fuzz;
poet::DEFunc interp_pre;
poet::DEFunc interp_post;
};
struct ChemistryInit {

71
src/initializer.cpp
View File

@ -1,7 +1,7 @@
#include "Init/InitialList.hpp"
#include "poet.hpp"
#include "Base/argh.hpp"
#include <CLI/CLI.hpp>
#include <cstdlib>
@ -11,31 +11,39 @@
#include <string>
int main(int argc, char **argv) {
argh::parser cmdl({"-o", "--output"});
cmdl.parse(argc, argv);
if (cmdl[{"-h", "--help"}] || cmdl.pos_args().size() != 2) {
std::cout << "Usage: " << argv[0]
<< " [-o, --output output_file]"
" [-s, --setwd] "
" <script.R>"
<< std::endl;
return EXIT_SUCCESS;
}
// initialize RIinside
RInside R(argc, argv);
R.parseEvalQ(init_r_library);
R.parseEvalQ(kin_r_library);
std::string input_script = cmdl.pos_args()[1];
// parse command line arguments
CLI::App app{"POET Initializer - Poet R script to POET qs/rds converter"};
std::string input_script;
app.add_option("PoetScript.R", input_script, "POET R script to convert")
->required();
std::string output_file;
app.add_option("-n, --name", output_file,
"Name of the output file without file extension");
bool setwd;
app.add_flag("-s, --setwd", setwd,
"Set working directory to the directory of the directory of the "
"input script")
->default_val(false);
bool asRDS;
app.add_flag("-r, --rds", asRDS, "Save output as .rds file instead of .qs")
->default_val(false);
CLI11_PARSE(app, argc, argv);
// source the input script
std::string normalized_path_script;
std::string in_file_name;
std::string curr_path =
Rcpp::as<std::string>(Rcpp::Function("normalizePath")(Rcpp::wrap(".")));
try {
normalized_path_script =
Rcpp::as<std::string>(Rcpp::Function("normalizePath")(input_script));
@ -51,14 +59,20 @@ int main(int argc, char **argv) {
return EXIT_FAILURE;
}
std::string output_file;
// if output file is not specified, use the input file name
if (output_file.empty()) {
std::string curr_path =
Rcpp::as<std::string>(Rcpp::Function("normalizePath")(Rcpp::wrap(".")));
cmdl({"-o", "--output"},
curr_path + "/" +
in_file_name.substr(0, in_file_name.find_last_of('.')) + ".rds") >>
output_file;
output_file = curr_path + "/" +
in_file_name.substr(0, in_file_name.find_last_of('.'));
}
if (cmdl[{"-s", "--setwd"}]) {
// append the correct file extension
output_file += asRDS ? ".rds" : ".qs";
// set working directory to the directory of the input script
if (setwd) {
const std::string dir_path = Rcpp::as<std::string>(
Rcpp::Function("dirname")(normalized_path_script));
@ -71,10 +85,9 @@ int main(int argc, char **argv) {
init.initializeFromList(setup);
// replace file extension by .rds
Rcpp::Function save("saveRDS");
save(init.exportList(), Rcpp::wrap(output_file));
// use the generic handler defined in kin_r_library.R
Rcpp::Function SaveRObj_R("SaveRObj");
SaveRObj_R(init.exportList(), Rcpp::wrap(output_file));
std::cout << "Saved result to " << output_file << std::endl;

263
src/poet.cpp
View File

@ -4,7 +4,8 @@
**
** Copyright (C) 2018-2022 Marco De Lucia, Max Luebke (GFZ Potsdam)
**
** Copyright (C) 2023-2024 Max Luebke (University of Potsdam)
** Copyright (C) 2023-2024 Marco De Lucia (GFZ Potsdam), Max Luebke (University
** of Potsdam)
**
** POET is free software; you can redistribute it and/or modify it under the
** terms of the GNU General Public License as published by the Free Software
@ -22,6 +23,7 @@
#include "Base/Macros.hpp"
#include "Base/RInsidePOET.hpp"
#include "CLI/CLI.hpp"
#include "Chemistry/ChemistryModule.hpp"
#include "DataStructures/Field.hpp"
#include "Init/InitialList.hpp"
@ -36,10 +38,9 @@
#include <cstdlib>
#include <memory>
#include <mpi.h>
#include <optional>
#include <string>
#include "Base/argh.hpp"
#include <CLI/CLI.hpp>
#include <poet.hpp>
#include <vector>
@ -52,17 +53,23 @@ static int MY_RANK = 0;
static std::unique_ptr<Rcpp::List> global_rt_setup;
// we need some layz evaluation, as we can't define the functions before the R
// runtime is initialized
static std::optional<Rcpp::Function> master_init_R;
static std::optional<Rcpp::Function> master_iteration_end_R;
static std::optional<Rcpp::Function> store_setup_R;
// we need some lazy evaluation, as we can't define the functions
// before the R runtime is initialized
static poet::DEFunc master_init_R;
static poet::DEFunc master_iteration_end_R;
static poet::DEFunc store_setup_R;
static poet::DEFunc ReadRObj_R;
static poet::DEFunc SaveRObj_R;
static poet::DEFunc source_R;
static void init_global_functions(RInside &R) {
R.parseEval(kin_r_library);
master_init_R = Rcpp::Function("master_init");
master_iteration_end_R = Rcpp::Function("master_iteration_end");
store_setup_R = Rcpp::Function("StoreSetup");
master_init_R = DEFunc("master_init");
master_iteration_end_R = DEFunc("master_iteration_end");
store_setup_R = DEFunc("StoreSetup");
source_R = DEFunc("source");
ReadRObj_R = DEFunc("ReadRObj");
SaveRObj_R = DEFunc("SaveRObj");
}
// HACK: this is a step back as the order and also the count of fields is
@ -80,78 +87,98 @@ static void init_global_functions(RInside &R) {
enum ParseRet { PARSER_OK, PARSER_ERROR, PARSER_HELP };
ParseRet parseInitValues(char **argv, RuntimeParameters &params) {
// initialize argh object
argh::parser cmdl(argv);
int parseInitValues(int argc, char **argv, RuntimeParameters &params) {
// if user asked for help
if (cmdl[{"help", "h"}]) {
if (MY_RANK == 0) {
MSG("Todo");
MSG("See README.md for further information.");
}
CLI::App app{"POET - Potsdam rEactive Transport simulator"};
return ParseRet::PARSER_HELP;
}
// if positional arguments are missing
if (!cmdl(3)) {
if (MY_RANK == 0) {
ERRMSG("POET needs 3 positional arguments: ");
ERRMSG("1) the R script defining your simulation runtime.");
ERRMSG("2) the initial .rds file generated by poet_init.");
ERRMSG("3) the directory prefix where to save results and profiling");
}
return ParseRet::PARSER_ERROR;
}
// parse flags and check for unknown
for (const auto &option : cmdl.flags()) {
if (!(flaglist.find(option) != flaglist.end())) {
if (MY_RANK == 0) {
ERRMSG("Unrecognized option: " + option);
ERRMSG("Make sure to use available options. Exiting!");
}
return ParseRet::PARSER_ERROR;
}
}
// parse parameters and check for unknown
for (const auto &option : cmdl.params()) {
if (!(paramlist.find(option.first) != paramlist.end())) {
if (MY_RANK == 0) {
ERRMSG("Unrecognized option: " + option.first);
ERRMSG("Make sure to use available options. Exiting!");
}
return ParseRet::PARSER_ERROR;
}
}
params.print_progressbar = cmdl[{"P", "progress"}];
app.add_flag("-P,--progress", params.print_progress,
"Print progress bar during chemical simulation");
/*Parse work package size*/
cmdl("work-package-size", CHEM_DEFAULT_WORK_PACKAGE_SIZE) >>
params.work_package_size;
app.add_option(
"-w,--work-package-size", params.work_package_size,
"Work package size to distribute to each worker for chemistry module")
->check(CLI::PositiveNumber)
->default_val(RuntimeParameters::WORK_PACKAGE_SIZE_DEFAULT);
/* Parse DHT arguments */
params.use_dht = cmdl["dht"];
params.use_interp = cmdl["interp"];
auto *dht_group = app.add_option_group("DHT", "DHT related options");
dht_group->add_flag("--dht", params.use_dht, "Enable DHT");
// cout << "CPP: DHT is " << ( dht_enabled ? "ON" : "OFF" ) << '\n';
cmdl("dht-size", CHEM_DHT_SIZE_PER_PROCESS_MB) >> params.dht_size;
dht_group
->add_option("--dht-size", params.dht_size,
"DHT size per process in Megabyte")
->check(CLI::PositiveNumber)
->default_val(RuntimeParameters::DHT_SIZE_DEFAULT);
// cout << "CPP: DHT size per process (Byte) = " << dht_size_per_process <<
// endl;
cmdl("dht-snaps", 0) >> params.dht_snaps;
dht_group->add_option(
"--dht-snaps", params.dht_snaps,
"Save snapshots of DHT to disk: \n0 = disabled (default)\n1 = After "
"simulation\n2 = After each iteration");
params.use_interp = cmdl["interp"];
cmdl("interp-size", 100) >> params.interp_size;
cmdl("interp-min", 5) >> params.interp_min_entries;
cmdl("interp-bucket-entries", 20) >> params.interp_bucket_entries;
auto *interp_group =
app.add_option_group("Interpolation", "Interpolation related options");
params.use_ai_surrogate = cmdl["ai-surrogate"];
interp_group->add_flag("--interp", params.use_interp, "Enable interpolation");
interp_group
->add_option("--interp-size", params.interp_size,
"Size of the interpolation table in Megabyte")
->check(CLI::PositiveNumber)
->default_val(RuntimeParameters::INTERP_SIZE_DEFAULT);
interp_group
->add_option("--interp-min", params.interp_min_entries,
"Minimum number of entries in the interpolation table")
->check(CLI::PositiveNumber)
->default_val(RuntimeParameters::INTERP_MIN_ENTRIES_DEFAULT);
interp_group
->add_option(
"--interp-bucket-entries", params.interp_bucket_entries,
"Maximum number of entries in each bucket of the interpolation table")
->check(CLI::PositiveNumber)
->default_val(RuntimeParameters::INTERP_BUCKET_ENTRIES_DEFAULT);
app.add_flag("--ai-surrogate", params.use_ai_surrogate,
"Enable AI surrogate for chemistry module");
app.add_flag("--rds", params.as_rds,
"Save output as .rds file instead of .qs");
std::string init_file;
std::string runtime_file;
app.add_option("runtime_file", runtime_file,
"Runtime R script defining the simulation")
->required()
->check(CLI::ExistingFile);
app.add_option(
"init_file", init_file,
"Initial R script defining the simulation, produced by poet_init")
->required()
->check(CLI::ExistingFile);
app.add_option("out_dir", params.out_dir,
"Output directory of the simulation")
->required();
try {
app.parse(argc, argv);
} catch (const CLI::ParseError &e) {
app.exit(e);
return -1;
}
// set the output extension
params.out_ext = params.as_rds ? "rds" : "qs";
if (MY_RANK == 0) {
// MSG("Complete results storage is " + BOOL_PRINT(simparams.store_result));
MSG("Output format/extension is " + params.out_ext);
MSG("Work Package Size: " + std::to_string(params.work_package_size));
MSG("DHT is " + BOOL_PRINT(params.use_dht));
MSG("AI Surrogate is " + BOOL_PRINT(params.use_ai_surrogate));
@ -178,14 +205,6 @@ ParseRet parseInitValues(char **argv, RuntimeParameters &params) {
std::to_string(params.interp_bucket_entries));
}
}
std::string init_file;
std::string runtime_file;
cmdl(1) >> runtime_file;
cmdl(2) >> init_file;
cmdl(3) >> params.out_dir;
// chem_params.dht_outdir = out_dir;
/* distribute information to R runtime */
@ -207,16 +226,17 @@ ParseRet parseInitValues(char **argv, RuntimeParameters &params) {
// R["dht_log"] = simparams.dht_log;
try {
Rcpp::Function source("source");
Rcpp::Function readRDS("readRDS");
Rcpp::List init_params_ = readRDS(init_file);
Rcpp::List init_params_(ReadRObj_R(init_file));
params.init_params = init_params_;
global_rt_setup = std::make_unique<Rcpp::List>();
*global_rt_setup = source(runtime_file, Rcpp::Named("local", true));
*global_rt_setup = source_R(runtime_file, Rcpp::Named("local", true));
*global_rt_setup = global_rt_setup->operator[]("value");
// MDL add "out_ext" for output format to R setup
(*global_rt_setup)["out_ext"] = params.out_ext;
params.timesteps =
Rcpp::as<std::vector<double>>(global_rt_setup->operator[]("timesteps"));
@ -255,7 +275,7 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, const RuntimeParameters &params,
* master for the following loop) */
uint32_t maxiter = params.timesteps.size();
if (params.print_progressbar) {
if (params.print_progress) {
chem.setProgressBarPrintout(true);
}
R["TMP_PROPS"] = Rcpp::wrap(chem.getField().GetProps());
@ -283,9 +303,10 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, const RuntimeParameters &params,
double ai_start_t = MPI_Wtime();
// Save current values from the tug field as predictor for the ai step
R["TMP"] = Rcpp::wrap(chem.getField().AsVector());
R.parseEval(std::string(
"predictors <- setNames(data.frame(matrix(TMP, nrow=" +
std::to_string(chem.getField().GetRequestedVecSize()) + ")), TMP_PROPS)"));
R.parseEval(
std::string("predictors <- setNames(data.frame(matrix(TMP, nrow=" +
std::to_string(chem.getField().GetRequestedVecSize()) +
")), TMP_PROPS)"));
R.parseEval("predictors <- predictors[ai_surrogate_species]");
// Apply preprocessing
@ -294,7 +315,8 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, const RuntimeParameters &params,
// Predict
MSG("AI Predict");
R.parseEval("aipreds_scaled <- prediction_step(model, predictors_scaled)");
R.parseEval(
"aipreds_scaled <- prediction_step(model, predictors_scaled)");
// Apply postprocessing
MSG("AI Postprocesing");
@ -302,20 +324,22 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, const RuntimeParameters &params,
// Validate prediction and write valid predictions to chem field
MSG("AI Validate");
R.parseEval("validity_vector <- validate_predictions(predictors, aipreds)");
R.parseEval(
"validity_vector <- validate_predictions(predictors, aipreds)");
MSG("AI Marking accepted");
chem.set_ai_surrogate_validity_vector(R.parseEval("validity_vector"));
MSG("AI TempField");
std::vector<std::vector<double>> RTempField = R.parseEval("set_valid_predictions(predictors,\
std::vector<std::vector<double>> RTempField =
R.parseEval("set_valid_predictions(predictors,\
aipreds,\
validity_vector)");
MSG("AI Set Field");
Field predictions_field = Field(R.parseEval("nrow(predictors)"),
RTempField,
R.parseEval("colnames(predictors)"));
Field predictions_field =
Field(R.parseEval("nrow(predictors)"), RTempField,
R.parseEval("colnames(predictors)"));
MSG("AI Update");
chem.getField().update(predictions_field);
@ -330,16 +354,18 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, const RuntimeParameters &params,
double ai_start_t = MPI_Wtime();
R["TMP"] = Rcpp::wrap(chem.getField().AsVector());
R.parseEval(std::string(
"targets <- setNames(data.frame(matrix(TMP, nrow=" +
std::to_string(chem.getField().GetRequestedVecSize()) + ")), TMP_PROPS)"));
R.parseEval(
std::string("targets <- setNames(data.frame(matrix(TMP, nrow=" +
std::to_string(chem.getField().GetRequestedVecSize()) +
")), TMP_PROPS)"));
R.parseEval("targets <- targets[ai_surrogate_species]");
// TODO: Check how to get the correct columns
R.parseEval("target_scaled <- preprocess(targets)");
MSG("AI: incremental training");
R.parseEval("model <- training_step(model, predictors_scaled, target_scaled, validity_vector)");
R.parseEval("model <- training_step(model, predictors_scaled, "
"target_scaled, validity_vector)");
double ai_end_t = MPI_Wtime();
R["ai_training_time"] = ai_end_t - ai_start_t;
}
@ -463,17 +489,24 @@ int main(int argc, char *argv[]) {
MSG("Running POET version " + std::string(poet_version));
}
init_global_functions(R);
RuntimeParameters run_params;
switch (parseInitValues(argv, run_params)) {
case ParseRet::PARSER_ERROR:
case ParseRet::PARSER_HELP:
if (parseInitValues(argc, argv, run_params) != 0) {
MPI_Finalize();
return 0;
case ParseRet::PARSER_OK:
break;
}
// switch (parseInitValues(argc, argv, run_params)) {
// case ParseRet::PARSER_ERROR:
// case ParseRet::PARSER_HELP:
// MPI_Finalize();
// return 0;
// case ParseRet::PARSER_OK:
// break;
// }
InitialList init_list(R);
init_list.importList(run_params.init_params, MY_RANK != 0);
@ -487,6 +520,7 @@ int main(int argc, char *argv[]) {
init_list.getChemistryInit(), MPI_COMM_WORLD);
const ChemistryModule::SurrogateSetup surr_setup = {
getSpeciesNames(init_list.getInitialGrid(), 0, MPI_COMM_WORLD),
run_params.use_dht,
run_params.dht_size,
@ -501,32 +535,36 @@ int main(int argc, char *argv[]) {
if (MY_RANK > 0) {
chemistry.WorkerLoop();
} else {
init_global_functions(R);
// R.parseEvalQ("mysetup <- setup");
// // if (MY_RANK == 0) { // get timestep vector from
// // grid_init function ... //
*global_rt_setup =
master_init_R.value()(*global_rt_setup, run_params.out_dir,
init_list.getInitialGrid().asSEXP());
*global_rt_setup = master_init_R(*global_rt_setup, run_params.out_dir,
init_list.getInitialGrid().asSEXP());
// MDL: store all parameters
// MSG("Calling R Function to store calling parameters");
// R.parseEvalQ("StoreSetup(setup=mysetup)");
R["out_ext"] = run_params.out_ext;
R["out_dir"] = run_params.out_dir;
if (run_params.use_ai_surrogate) {
/* Incorporate ai surrogate from R */
R.parseEvalQ(ai_surrogate_r_library);
/* Use dht species for model input and output */
R["ai_surrogate_species"] = init_list.getChemistryInit().dht_species.getNames();
R["out_dir"] = run_params.out_dir;
R["ai_surrogate_species"] =
init_list.getChemistryInit().dht_species.getNames();
const std::string ai_surrogate_input_script = init_list.getChemistryInit().ai_surrogate_input_script;
const std::string ai_surrogate_input_script =
init_list.getChemistryInit().ai_surrogate_input_script;
MSG("AI: sourcing user-provided script");
R.parseEvalQ(ai_surrogate_input_script);
MSG("AI: sourcing user-provided script");
R.parseEvalQ(ai_surrogate_input_script);
MSG("AI: initialize AI model");
R.parseEval("model <- initiate_model()");
R.parseEval("model <- initiate_model()");
R.parseEval("gpu_info()");
}
}
MSG("Init done on process with rank " + std::to_string(MY_RANK));
@ -543,14 +581,15 @@ int main(int argc, char *argv[]) {
R["profiling"] = profiling;
R["setup"] = *global_rt_setup;
R["setup$out_ext"] = run_params.out_ext;
string r_vis_code;
r_vis_code =
"saveRDS(profiling, file=paste0(setup$out_dir,'/timings.rds'));";
r_vis_code = "SaveRObj(x = profiling, path = paste0(out_dir, "
"'/timings.', setup$out_ext));";
R.parseEval(r_vis_code);
MSG("Done! Results are stored as R objects into <" + run_params.out_dir +
"/timings.rds>");
"/timings." + run_params.out_ext);
}
}

61
src/poet.hpp.in
View File

@ -35,62 +35,37 @@ static const char *poet_version = "@POET_VERSION@";
static const inline std::string kin_r_library = R"(@R_KIN_LIB@)";
static const inline std::string init_r_library = R"(@R_INIT_LIB@)";
static const inline std::string ai_surrogate_r_library = R"(@R_AI_SURROGATE_LIB@)";
static const inline std::string ai_surrogate_r_library =
R"(@R_AI_SURROGATE_LIB@)";
static const inline std::string r_runtime_parameters = "mysetup";
const std::set<std::string> flaglist{"ignore-result", "dht", "P", "progress",
"interp", "ai-surrogate"};
const std::set<std::string> paramlist{
"work-package-size", "dht-strategy", "dht-size", "dht-snaps",
"dht-file", "interp-size", "interp-min", "interp-bucket-entries"};
constexpr uint32_t CHEM_DEFAULT_WORK_PACKAGE_SIZE = 32;
constexpr uint32_t CHEM_DHT_SIZE_PER_PROCESS_MB = 1.5E3;
struct RuntimeParameters {
std::string out_dir;
std::vector<double> timesteps;
bool print_progressbar;
uint32_t work_package_size;
Rcpp::List init_params;
bool use_dht;
bool as_rds = false;
std::string out_ext; // MDL added to accomodate for qs::qsave/qread
bool print_progress = false;
static constexpr std::uint32_t WORK_PACKAGE_SIZE_DEFAULT = 32;
std::uint32_t work_package_size;
bool use_dht = false;
static constexpr std::uint32_t DHT_SIZE_DEFAULT = 1.5E3;
std::uint32_t dht_size;
static constexpr std::uint8_t DHT_SNAPS_DEFAULT = 0;
std::uint8_t dht_snaps;
bool use_interp;
bool use_interp = false;
static constexpr std::uint32_t INTERP_SIZE_DEFAULT = 100;
std::uint32_t interp_size;
static constexpr std::uint32_t INTERP_MIN_ENTRIES_DEFAULT = 5;
std::uint32_t interp_min_entries;
static constexpr std::uint32_t INTERP_BUCKET_ENTRIES_DEFAULT = 20;
std::uint32_t interp_bucket_entries;
bool use_ai_surrogate;
struct ChemistryParams {
// std::string database_path;
// std::string input_script;
// bool use_dht;
// std::uint64_t dht_size;
// int dht_snaps;
// std::string dht_file;
// std::string dht_outdir;
// NamedVector<std::uint32_t> dht_signifs;
// bool use_interp;
// std::uint64_t pht_size;
// std::uint32_t pht_max_entries;
// std::uint32_t interp_min_entries;
// NamedVector<std::uint32_t> pht_signifs;
// struct Chem_Hook_Functions {
// RHookFunction<bool> dht_fill;
// RHookFunction<std::vector<double>> dht_fuzz;
// RHookFunction<std::vector<std::size_t>> interp_pre;
// RHookFunction<bool> interp_post;
// } hooks;
// void initFromR(RInsidePOET &R);
};
bool use_ai_surrogate = false;
};

4
test/testField.cpp
View File

@ -89,14 +89,14 @@ TEST_CASE("Field") {
}
SUBCASE("Apply R function (set Na to zero)") {
RHookFunction<Field> to_call(R, "simple_field");
poet::DEFunc to_call("simple_field");
Field field_proc = to_call(dut.asSEXP());
CHECK_EQ(field_proc["Na"], FieldColumn(dut.GetRequestedVecSize(), 0));
}
SUBCASE("Apply R function (add two fields)") {
RHookFunction<Field> to_call(R, "extended_field");
poet::DEFunc to_call("extended_field");
Field field_proc = to_call(dut.asSEXP(), dut.asSEXP());
CHECK_EQ(field_proc["Na"],

10
test/testNamedVector.cpp
View File

@ -9,7 +9,7 @@
#include "testDataStructures.hpp"
TEST_CASE("NamedVector") {
RInsidePOET &R = RInsidePOET::getInstance();
poet::RInsidePOET &R = poet::RInsidePOET::getInstance();
R["sourcefile"] = RInside_source_file;
R.parseEval("source(sourcefile)");
@ -36,14 +36,14 @@ TEST_CASE("NamedVector") {
}
SUBCASE("Apply R function (set to zero)") {
RHookFunction<poet::NamedVector<double>> to_call(R, "simple_named_vec");
poet::DEFunc to_call("simple_named_vec");
nv = to_call(nv);
CHECK_EQ(nv[2], 0);
}
SUBCASE("Apply R function (second NamedVector)") {
RHookFunction<poet::NamedVector<double>> to_call(R, "extended_named_vec");
poet::DEFunc to_call("extended_named_vec");
const std::vector<std::string> names{{"C", "H", "Mg"}};
const std::vector<double> values{{0, 1, 2}};
@ -56,8 +56,8 @@ TEST_CASE("NamedVector") {
}
SUBCASE("Apply R function (check if zero)") {
RHookFunction<bool> to_call(R, "bool_named_vec");
poet::DEFunc to_call("bool_named_vec");
CHECK_FALSE(to_call(nv));
CHECK_FALSE(Rcpp::as<bool>(to_call(nv)));
}
}