hillclimber 0.1.6__cp314-cp314t-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl

plumed/_lib/include/plumed/tools/Stopwatch.h

@@ -0,0 +1,475 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2012-2023 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed.org for more information.
+
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed 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 Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_tools_Stopwatch_h
+#define __PLUMED_tools_Stopwatch_h
+
+#include "Exception.h"
+#include "Tools.h"
+#include <string>
+#include <iosfwd>
+#include <chrono>
+
+namespace PLMD {
+
+/**
+\ingroup TOOLBOX
+Class implementing stopwatch to time execution.
+
+Each instance of this class is a container which
+can keep track of several named stopwatches at
+the same time. Access to the stopwatches
+is obtained using start(), stop(), pause() methods,
+giving as a parameter the name of the specific stopwatch.
+Also an empty string can be used (un-named stopwatch).
+Finally, all the times can be logged using << operator
+
+\verbatim
+#include "Stopwatch.h"
+
+int main(){
+  Stopwatch sw;
+  sw.start();
+
+  sw.start("initialization");
+// do initialization ...
+  sw.stop("initialization");
+
+  for(int i=0;i<100;i++){
+    sw.start("loop");
+// do calculation
+    sw.stop("loop");
+  }
+
+  sw.stop();
+  return 0;
+}
+
+\endverbatim
+
+Using pause a stopwatch can be put on hold until
+the next start:
+
+\verbatim
+#include "Stopwatch.h"
+
+int main(){
+  Stopwatch sw;
+  sw.start();
+
+  sw.start("initialization");
+// do initialization ...
+  sw.stop("initialization");
+
+  for(int i=0;i<100;i++){
+    sw.start("loop");
+// do calculation
+    sw.pause("loop");
+// here goes something that we do not want to include
+    sw.start("loop");
+// do calculation
+    sw.stop("loop");
+  }
+
+  sw.stop();
+  return 0;
+}
+
+\endverbatim
+
+Notice that as of PLUMED 2.5 it is possible to use a slightly modified
+interface that allow for exception safety. In practice,
+one can replace a pair of calls to Stopwatch::start() and Stopwatch::stop()
+with a single call to Stopwatch::startStop(). This call will return an object
+that, when goes out of scope, will stop the timer.
+
+\notice The exception safety interace is highly recommended since it allows
+to make sure that stopwatches are started and stopped consistently.
+
+For instance the following
+code
+\verbatim
+  {
+    sw.start("A");
+  // any code
+    sw.stop("A");
+  }
+\endverbatim
+can be replaced with
+\verbatim
+  {
+    auto sww=sw.startStop("A");
+  // any code
+
+  // stopwatch is stopped when sww goes out of scope
+  }
+\endverbatim
+Similarly, Stopwatch::startPause() can be used to replace a pair of
+Stopwatch::start() and Stopwatch::pause().
+
+The older syntax (explicitly calling `Stopwatch::start()` and `Stopwatch::pause()`) is still
+allowed for backward compatibility.
+
+Notice that the returned object is of type `Stopwatch::Handler`.
+You might be willing to explicitly declare a `Stopwatch::Handler` (instead of using `auto`)
+when you want to conditionally start the stopwatch. For instance:
+\verbatim
+  {
+    Stopwatch::Handler handler;
+    if(you_want_to_time_this) handler=sw.startStop();
+    ... do something ...
+  }
+  // in case it was started, the stopwatch will stop here, at the end of the block
+  // in case it was not started, nothing will happen
+\endverbatim
+
+A `Stopwatch::Handler` can not be copied but it can be moved (it behaves like a unique_ptr).
+Moving it explicitly allows one to transfer it to another `Stopwatch::Handler` with a different scope.
+For instance, in case you want to conditionally stop the stopwatch you might use something like this:
+\verbatim
+  {
+    Stopwatch::Handler handler;
+    if(you_want_to_time_this) handler=sw.startStop();
+    ... do something ...
+    if(you_want_to_stop_here) auto h2=std::move(handler);
+    // the previous instruction moves handler to h2 that is then destroyed, stopping the watch
+    // notice that if the stop was not started it will not stop.
+    ... do something else ...
+  }
+  // in case it is running, the stopwatch will stop here, at the end of the block
+\endverbatim
+
+Finally, notice that in order to write the timers on an output file when the
+Stopwatch is destroyed, one can store a reference to a PLMD::Log by passing it
+to the Stopwatch constructor.
+This will make sure timers are written also in case of a premature end.
+*/
+
+class Log;
+
+/// Return an empty string.
+/// Inline static so that it can store a static variable (for quicker access)
+/// without adding a unique global symbol to a library including this header file.
+inline static const std::string & StopwatchEmptyString() noexcept {
+  const static std::string s;
+  return s;
+}
+
+class Stopwatch {
+
+public:
+/// Forward declaration
+  class Watch;
+/// Auxiliary class for handling exception-safe start/pause and start/stop.
+  class Handler {
+    Watch* watch=nullptr;
+    /// stop (true) or pause (false).
+    /// might be changed to an enum if clearer.
+    bool stop=false;
+    /// Private constructor.
+    /// This is kept private to avoid misuse. Handler objects should
+    /// only be created using startPause() or startStop().
+    /// stop is required to know if the destructor should stop or pause the watch.
+    Handler(Watch* mywatch,bool dostop);
+    /// Allows usage of private constructor
+    friend class Stopwatch;
+  public:
+    /// Default constructor
+    Handler() = default;
+    /// Default copy constructor is deleted (not copyable)
+    Handler(const Handler & handler) = delete;
+    /// Default copy assignment is deleted (not copyable)
+    Handler & operator=(const Handler & handler) = delete;
+    /// Move constructor.
+    Handler(Handler && handler) noexcept;
+    /// Move assignment.
+    Handler & operator=(Handler && handler) noexcept;
+    /// Destructor either stops or pauses the watch
+    ~Handler();
+  };
+
+/// Class to store a single stopwatch.
+/// Class Stopwatch contains a collection of them
+  class Watch {
+/// Instant in time when Watch was started last time
+    std::chrono::time_point<std::chrono::high_resolution_clock> lastStart;
+/// Total accumulated time, in nanoseconds
+    long long int total = 0;
+/// Accumulated time for this lap, in nanoseconds
+    long long int lap = 0;
+/// Slowest lap so far, in nanoseconds
+    long long int max = 0;
+/// Fastest lap so far, in nanoseconds
+    long long int min = 0;
+/// Total number of cycles
+    unsigned cycles = 0;
+/// count how many times Watch was started (+1) or stopped/paused (-1).
+    unsigned running = 0;
+    enum class State {started, stopped, paused};
+/// last lap
+    long long int lastLap = 0;
+/// keep track of state
+    State state = State::stopped;
+/// Allows access to internal data
+    friend class Stopwatch;
+  public:
+/// start the watch
+    Watch & start();
+/// stop the watch
+    Watch & stop();
+/// pause the watch
+    Watch & pause();
+/// returns a start-stop handler
+    Handler startStop();
+/// returns a start-pause handler
+    Handler startPause();
+/// returns the time for the last cycle
+    long long int getLastCycle() noexcept;
+/// returns the total time
+    long long int getTotal() noexcept;
+  };
+
+private:
+
+/// Pointer to a log file.
+/// If set, the stopwatch is logged in its destructor.
+  Log*mylog=nullptr;
+
+/// List of watches.
+/// Each watch is labeled with a string.
+  Tools::FastStringUnorderedMap<Watch> watches;
+
+/// Log over stream os.
+  std::ostream& log(std::ostream& os)const;
+
+public:
+// Constructor.
+  explicit Stopwatch() = default;
+// Constructor.
+// When destructing, stopwatch is logged.
+// Make sure that log survives stopwatch. Typically, it should be declared earlier, in order
+// to be destroyed later.
+  explicit Stopwatch(Log&log): mylog(&log) {}
+// Destructor.
+  ~Stopwatch();
+/// Deleted copy
+  Stopwatch(const Stopwatch&) = delete;
+/// Deleted assignment
+  Stopwatch& operator=(const Stopwatch&) = delete;
+/// Move constructor
+  Stopwatch(Stopwatch&&) noexcept;
+/// Move assignment
+  Stopwatch& operator=(Stopwatch&&) noexcept;
+/// Start timer named "name"
+  Stopwatch& start(const std::string_view&name=StopwatchEmptyString());
+/// Stop timer named "name"
+  Stopwatch& stop(const std::string_view&name=StopwatchEmptyString());
+/// Pause timer named "name"
+  Stopwatch& pause(const std::string_view&name=StopwatchEmptyString());
+/// Dump all timers on an ostream
+  friend std::ostream& operator<<(std::ostream&,const Stopwatch&);
+/// Start with exception safety, then stop.
+/// Starts the Stopwatch and returns an object that, when goes out of scope,
+/// stops the watch. This allows Stopwatch to be started and stopped in
+/// an exception safe manner.
+  Handler startStop(const std::string_view&name=StopwatchEmptyString());
+/// Start with exception safety, then pause.
+/// Starts the Stopwatch and returns an object that, when goes out of scope,
+/// pauses the watch. This allows Stopwatch to be started and paused in
+/// an exception safe manner.
+  Handler startPause(const std::string_view&name=StopwatchEmptyString());
+/// Return the last completed cycle
+  long long int getLastCycle(const std::string_view&name=StopwatchEmptyString());
+/// returns the total time
+  long long int getTotal(const std::string_view&name=StopwatchEmptyString());
+};
+
+inline
+Stopwatch::Handler::Handler(Watch* mywatch,bool dostop) :
+  watch(mywatch),
+  stop(dostop) {
+  watch->start();
+}
+
+inline
+Stopwatch::Handler::~Handler() {
+  if(watch) {
+    if(stop) {
+      watch->stop();
+    } else {
+      watch->pause();
+    }
+  }
+}
+
+inline
+Stopwatch& Stopwatch::start(const std::string_view & name) {
+  watches[name].start();
+  return *this;
+}
+
+inline
+Stopwatch& Stopwatch::stop(const std::string_view & name) {
+  watches[name].stop();
+  return *this;
+}
+
+inline
+Stopwatch& Stopwatch::pause(const std::string_view & name) {
+  watches[name].pause();
+  return *this;
+}
+
+inline
+Stopwatch::Handler Stopwatch::startStop(const std::string_view&name) {
+  return watches[name].startStop();
+}
+
+inline
+Stopwatch::Handler Stopwatch::startPause(const std::string_view&name) {
+  return watches[name].startPause();
+}
+
+inline
+long long int Stopwatch::getLastCycle(const std::string_view&name) {
+  return watches[name].getLastCycle();
+}
+
+inline
+long long int Stopwatch::getTotal(const std::string_view&name) {
+  return watches[name].getTotal();
+}
+
+inline
+Stopwatch::Handler::Handler(Handler && handler) noexcept :
+  watch(handler.watch),
+  stop(handler.stop) {
+  handler.watch=nullptr;
+}
+
+inline
+Stopwatch::Handler & Stopwatch::Handler::operator=(Handler && handler) noexcept {
+  if(this!=&handler) {
+    if(watch) {
+      try {
+        if(stop) {
+          watch->stop();
+        } else {
+          watch->pause();
+        }
+      } catch(...) {
+// this is to avoid problems with cppcheck, given than this method is declared as
+// noexcept and stop and pause might throw in case of an internal bug
+        std::terminate();
+      }
+    }
+    watch=handler.watch;
+    stop=handler.stop;
+    handler.watch=nullptr;
+  }
+  return *this;
+}
+
+inline
+Stopwatch::Watch & Stopwatch::Watch::start() {
+  state=State::started;
+  running++;
+  lastStart=std::chrono::high_resolution_clock::now();
+  return *this;
+}
+
+inline
+Stopwatch::Watch & Stopwatch::Watch::stop() {
+  pause();
+  state=State::stopped;
+  cycles++;
+  total+=lap;
+  if(lap>max) {
+    max=lap;
+  }
+  if(min>lap || cycles==1) {
+    min=lap;
+  }
+  lastLap=lap;
+  lap=0;
+  return *this;
+}
+
+inline
+Stopwatch::Watch & Stopwatch::Watch::pause() {
+  state=State::paused;
+// In case of an internal bug (non matching start stop within the startStop or startPause interface)
+// this assertion could fail in a destructor.
+// If this happens, the program should crash immediately
+  plumed_assert(running>0) << "Non matching start/pause or start/stop commands in a Stopwatch";
+  running--;
+// notice: with exception safety the following might be converted to a plain error.
+// I leave it like this for now:
+  if(running!=0) {
+    return *this;
+  }
+  auto t=std::chrono::duration_cast<std::chrono::nanoseconds>(std::chrono::high_resolution_clock::now()-lastStart);
+  lap+=t.count();
+  return *this;
+}
+
+inline
+Stopwatch::Handler Stopwatch::Watch::startStop() {
+  return Handler( this,true );
+}
+
+inline
+Stopwatch::Handler Stopwatch::Watch::startPause() {
+  return Handler( this,false );
+}
+
+inline
+long long int Stopwatch::Watch::getLastCycle() noexcept {
+  return lastLap;
+}
+
+inline
+long long int Stopwatch::Watch::getTotal() noexcept {
+  return total;
+}
+
+inline
+Stopwatch::Stopwatch(Stopwatch&& other) noexcept:
+  mylog(other.mylog),
+  watches(std::move(other.watches)) {
+  other.mylog=nullptr;
+}
+
+inline
+Stopwatch& Stopwatch::operator=(Stopwatch&& other) noexcept {
+  if(this!=&other) {
+    mylog=other.mylog;
+    watches=std::move(other.watches);
+    other.mylog=nullptr;
+  }
+  return *this;
+}
+
+
+}
+
+
+#endif

plumed/_lib/include/plumed/tools/Subprocess.h

@@ -0,0 +1,142 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2019-2023 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed.org for more information.
+
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed 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 Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_tools_Subprocess_h
+#define __PLUMED_tools_Subprocess_h
+
+#include "OFile.h"
+#include "IFile.h"
+#include <string>
+#include <cstdio>
+#include <memory>
+
+namespace PLMD {
+
+/// Small class to avoid including unistd.h here
+class SubprocessPid;
+
+/**
+Class managing a subprocess.
+
+The subprocess is launched and one can interact with it through a pipe.
+
+In order not to consume resources, it might be possible to use this syntax:
+
+\verbatim
+// at construction:
+Subprocess sp;
+sp.stop();
+
+// when needed
+{
+  auto h=sp.contStop();
+  sp<<"command\n";
+  sp.flush();
+  sp.getline(answer);
+}
+// when h goes out of scope, subprocess is stopped again.
+// If an exception is raised in the block, the subprocess is stopped as well.
+\endverbatim
+
+\warning
+Currently `stop` and `cont` are giving problems with some MPI implementation,
+In addition, notice that the stop signal is only sent to the child process and
+not to the subsequently spawn processes, so it might not work as intended.
+This feature is left here but is probably no a good idea to use it.
+It can be enabled with `export PLUMED_ENABLE_SIGNALS=1`.
+
+*/
+class Subprocess {
+  /// Process ID.
+  /// We store this rather than pid_t to avoid including <unistd.h> in this header file.
+  /// This remains nullptr in the child process.
+  std::unique_ptr<SubprocessPid> pid;
+  /// File descriptor, parent to child
+  int fpc=0;
+  /// File descriptor, child to parent
+  int fcp=0;
+  /// File pointer, parent to child
+  FILE* fppc=NULL;
+  /// File pointer, child to parent
+  FILE* fpcp=NULL;
+  /// PLUMED file object, parent to child.
+  /// Used to simplify formatting
+  OFile parent_to_child;
+  /// PLUMED file object, child to parent.
+  /// Used to simplify formatting
+  IFile child_to_parent;
+public:
+  /// Class used to cont/stop a Subprocess in an exception safe manner.
+  class Handler {
+    Subprocess* sp=nullptr;
+    /// Private constructor.
+    /// Only to be called by Subprocess::contStop()
+    explicit Handler(Subprocess* sp) noexcept;
+    friend class Subprocess;
+  public:
+    /// Default constructor
+    Handler() = default;
+    /// Destructor stops the subprocess.
+    ~Handler();
+    /// Default copy constructor is deleted (not copyable)
+    Handler(const Handler &) = delete;
+    /// Default copy assignment is deleted (not copyable)
+    Handler & operator=(const Handler & handler) = delete;
+    /// Move constructor.
+    Handler(Handler &&) noexcept;
+    /// Move assignment.
+    Handler & operator=(Handler && handler) noexcept;
+  };
+/// Constructor with a command line.
+  explicit Subprocess(const std::string & cmd);
+/// Destructor
+  ~Subprocess();
+/// Flush communication to process.
+  void flush();
+/// Check if subprocess facilities are available.
+/// If it returns false, any call to Subprocess constructor will raise an exception.
+  static bool available() noexcept;
+/// Get a line from the subprocess.
+  Subprocess & getline(std::string &);
+/// Write something to the subprocess.
+  template <class T> friend Subprocess& operator<<(Subprocess& ep,const T &t);
+/// Send a SIGCONT to the subprocess.
+/// Better used through contStop() method.
+  void cont() noexcept;
+/// Send a SIGSTOP to the subprocess.
+/// Better used through contStop() method.
+  void stop() noexcept;
+/// Returns a handler to temporarily resume the process.
+  Handler contStop() noexcept {
+    return Handler(this);
+  }
+};
+
+template <class T>
+Subprocess& operator<<(Subprocess& ep,const T &t) {
+  ep.parent_to_child<<t;
+  return ep;
+}
+
+}
+
+#endif
+