* a microstate for gmxapi interfaces.
*/
- // Note: these output options normalize the file names, but not their
- // paths. gmxapi 0.0.7 changes working directory for each session, so the
- // relative paths are appropriate, but a near-future version will avoid
- // changing directories once the process starts and manage file paths explicitly.
- using gmxapi::c_majorVersion;
- using gmxapi::c_minorVersion;
- using gmxapi::c_patchVersion;
- static_assert(!(c_majorVersion != 0 || c_minorVersion != 0 || c_patchVersion > 7),
- "Developer notice: check assumptions about working directory and relative file paths for this "
- "software version.");
-
// Set input TPR name
mdArgs_.emplace_back("-s");
mdArgs_.emplace_back(filename);
+
// Set checkpoint file name
mdArgs_.emplace_back("-cpi");
mdArgs_.emplace_back("state.cpt");
+ /* Note: we normalize the checkpoint file name, but not its full path.
+ * Through version 0.0.8, gmxapi clients change working directory
+ * for each session, so relative path(s) below are appropriate.
+ * A future gmxapi version should avoid changing directories once the
+ * process starts and instead manage files (paths) in an absolute and
+ * immutable way, with abstraction provided through the Context chain-of-responsibility.
+ * TODO: API abstractions for initializing simulations that may be new or partially complete.
+ * Reference gmxapi milestone 13 at https://redmine.gromacs.org/issues/2585
+ */
// Create a mock argv. Note that argv[0] is expected to hold the program name.
const int offset = 1;