Refactor MTS preprocessing and checking

[alexxy/gromacs.git] / src / gromacs / mdtypes / multipletimestepping.h

diff --git a/src/gromacs/mdtypes/multipletimestepping.h b/src/gromacs/mdtypes/multipletimestepping.h
index 5796114005aea21d695b4281488294ac672efd4d..f59a5b49f8d7eeab4b6d739f13d33ac33dc139f2 100644 (file)
--- a/src/gromacs/mdtypes/multipletimestepping.h
+++ b/src/gromacs/mdtypes/multipletimestepping.h
@@ -35,6 +35,9 @@
 #ifndef GMX_MULTIPLETIMESTEPPING_H
 #define GMX_MULTIPLETIMESTEPPING_H
 
+#include <string>
+#include <vector>
+
 #include <bitset>
 
 #include "gromacs/utility/arrayref.h"
@@ -58,6 +61,7 @@ enum class MtsForceGroups : int
     Count               //!< The number of groups above
 };
 
+//! Names for the MTS force groups
 static const gmx::EnumerationArray<MtsForceGroups, std::string> mtsForceGroupNames = {
     "longrange-nonbonded", "nonbonded", "pair", "dihedral", "angle", "pull", "awh"
 };
@@ -89,8 +93,42 @@ static inline int forceGroupMtsLevel(ArrayRef<const MtsLevel> mtsLevels, const M
  */
 int nonbondedMtsFactor(const t_inputrec& ir);
 
-//! (Release) Asserts that all multiple time-stepping requirements on \p ir are fulfilled
-void assertMtsRequirements(const t_inputrec& ir);
+//! Struct for passing the MTS mdp options to setupMtsLevels()
+struct GromppMtsOpts
+{
+    //! The number of MTS levels
+    int numLevels = 0;
+    //! The names of the force groups assigned by the user to level 2, internal index 1
+    std::string level2Forces;
+    //! The step factor assigned by the user to level 2, internal index 1
+    int level2Factor = 0;
+};
+
+/*! \brief Sets up and returns the MTS levels and checks requirements of MTS
+ *
+ * Appends errors about allowed input values ir to errorMessages, when not nullptr.
+ *
+ * \param[in]     mtsOpts        Options for setting the MTS levels
+ * \param[in,out] errorMessages  List of error messages, can be nullptr
+ */
+std::vector<MtsLevel> setupMtsLevels(const GromppMtsOpts& mtsOpts, std::vector<std::string>* errorMessages);
+
+/*! \brief Returns whether we use MTS and the MTS setup is internally valid
+ *
+ * Note that setupMtsLevels would have returned at least one error message
+ * when this function returns false
+ */
+bool haveValidMtsSetup(const t_inputrec& ir);
+
+/*! \brief Checks whether the MTS requirements on other algorithms and output frequencies are met
+ *
+ * Note: exits with an assertion failure when
+ * ir.useMts == true && haveValidMtsSetup(ir) == false
+ *
+ * \param[in] ir  Complete input record
+ * \returns list of error messages, empty when all MTS requirements are met
+ */
+std::vector<std::string> checkMtsRequirements(const t_inputrec& ir);
 
 } // namespace gmx