Errors and exceptions¶

In chemfiles, the errors are handled by using exceptions. So any program using chemfiles should wrap the call between a try ... catch statment, and handle the errors in any pertinent way.

#include <iostream>
#include "chemfiles.cpp"

int main() {
    try {
        chemfiles::Trajectory file("filename.xyz");
        chemfiles::Frame frame;
        file.read(frame);
        auto positions = frame.positions();
        // Do something here
    } catch (const chemfiles::Error& e) {
        // Basic error handling by just logging error to stdout
        std::cout << "Error in chemfiles:" << e.what() << std::endl;
        return -1;
    }

    return 0;
}

All the exceptions derives from chemfiles::Error, so catching only chemfiles::Error is OK. You also can catch any other error if you need finer grain control. chemfiles::Error derives from std::runtime_error, and thus should play nicely with any exisiting C++ error handling.

struct chemfiles::Error

Base exception class for chemfiles library.

struct chemfiles::FileError

Exception for files related failures.

struct chemfiles::MemoryError

Exception for memory related failures.

struct chemfiles::FormatError

Exception for formats related failures.

struct chemfiles::PluginError

Exception for Molfile plugins errors.

struct chemfiles::SelectionError

Exception for errors in selections.