CommandLine.cpp File Reference

#include "eon/CommandLine.h"
#include "eon/Matter.h"
#include "eon/Parameters.h"
#include "eon/Potential.h"
#include "version.h"
#include <argum.h>
#include <cstdlib>
#include <fstream>
#include <iomanip>
#include <iostream>
#include <memory>
#include <optional>
#include <sstream>
#include <string>

Go to the source code of this file.

Namespaces
namespace	eonc
	RAII resource manager for the ARTn C library with global synchronization.

Functions
BasicColorizer< char >	colorizer (colorScheme)
void	singlePoint (std::unique_ptr< Matter > matter)
void	minimize (std::unique_ptr< Matter > matter, const std::string &confileout)
void	printFeatures ()
void	eonc::commandLine (int argc, char **argv)

Variables
constexpr auto	colorScheme = basicDefaultColorScheme<char>

Function Documentation

colorizer()

BasicColorizer< char > colorizer

(

colorScheme

)

minimize()

void minimize	(	std::unique_ptr< Matter >	matter,
		const std::string &	confileout )

Definition at line 47 of file CommandLine.cpp.

                                                                         {
  matter->relax(false, false);
  if (!confileout.empty()) {
    std::cout << "Saving relaxed structure to " << confileout << std::endl;
  } else {
    std::cout << "No output file specified, not saving" << std::endl;
  }
  if (!eonc::io::io_ok(matter->matter2con(confileout))) {
    std::cerr << "Failed to write " << confileout << std::endl;
  }
}

printFeatures()

void printFeatures

(

)

Definition at line 59 of file CommandLine.cpp.

                     {
  std::cout << colorizer.heading("Compile-time features:") << std::endl;
  // Parse FEATURES_STRING and colorize enabled/disabled
  std::istringstream stream(FEATURES_STRING);
  std::string line;
  while (std::getline(stream, line)) {
    if (line.find(": enabled") != std::string::npos) {
      // Extract feature name and colorize "enabled" with warning (yellow)
      size_t colonPos = line.find(": ");
      if (colonPos != std::string::npos) {
        std::string featureName = line.substr(0, colonPos + 2);
        std::string status = line.substr(colonPos + 2);
        std::cout << featureName << colorizer.warning(status) << std::endl;
      } else {
        std::cout << line << std::endl;
      }
    } else if (line.find(": disabled") != std::string::npos) {
      // Extract feature name and colorize "disabled" with error (red)
      size_t colonPos = line.find(": ");
      if (colonPos != std::string::npos) {
        std::string featureName = line.substr(0, colonPos + 2);
        std::string status = line.substr(colonPos + 2);
        std::cout << featureName << colorizer.error(status) << std::endl;
      } else {
        std::cout << line << std::endl;
      }
    } else {
      std::cout << line << std::endl;
    }
  }
}

singlePoint()

void singlePoint

(

std::unique_ptr< Matter >

matter

)

Definition at line 39 of file CommandLine.cpp.

                                               {
  std::cout << "Energy:         " << std::fixed << std::setprecision(15)
            << matter->getPotentialEnergy() << std::endl;
  std::cout << "(free) Forces:         \n" << matter->getForcesFree() << "\n";
  std::cout << "Max atom force: " << std::scientific << matter->maxForce()
            << std::endl;
}

Variable Documentation

colorScheme

auto colorScheme = basicDefaultColorScheme<char>

constexpr

Definition at line 36 of file CommandLine.cpp.