#define EEL_RF(e) ((e) == eelRF || (e) == eelGRF || (e) == eelRF_NEC || (e) == eelRF_ZERO )
#define EEL_PME(e) ((e) == eelPME || (e) == eelPMESWITCH || (e) == eelPMEUSER || (e) == eelPMEUSERSWITCH || (e) == eelP3M_AD)
-#define EEL_EWALD(e) (EEL_PME(e) || (e) == eelEWALD)
-#define EEL_FULL(e) (EEL_PME(e) || (e) == eelPOISSON || (e) == eelEWALD)
+#define EEL_PME_EWALD(e) (EEL_PME(e) || (e) == eelEWALD)
+#define EEL_FULL(e) (EEL_PME_EWALD(e) || (e) == eelPOISSON)
+
#define EEL_USER(e) ((e) == eelUSER || (e) == eelPMEUSER || (e) == (eelPMEUSERSWITCH))
enum {
efptFEP, efptMASS, efptCOUL, efptVDW, efptBONDED, efptRESTRAINT, efptTEMPERATURE, efptNR
};
+/* Printing the energy to the free energy dhdl file. YES is an alias to TOTAL, and
+ * will be converted in readir, so we never have to account for it in code.
+ */
+enum {
+ edHdLPrintEnergyNO, edHdLPrintEnergyTOTAL, edHdLPrintEnergyPOTENTIAL, edHdLPrintEnergyYES, edHdLPrintEnergyNR
+};
+
/* How the lambda weights are calculated:
elamstatsMETROPOLIS = using the metropolis criteria
elamstatsBARKER = using the Barker critera for transition weights - also called unoptimized Bennett
enum eSwaptype {
eswapNO, eswapX, eswapY, eswapZ, eSwapTypesNR
};
-/* The following three enums are mainly used for indexing arrays and when
- * looping over the available ions, channels, or compartments. This hopefully
- * adds to the code's readability because it makes clear which object is dealt
- * with in a block of code.
- *
- * The two compartments for CompEL setups */
-enum eCompartment {
- eCompA, eCompB, eCompNR
-};
-/* The positive and negative ions CompEL setups, future versions of the
- * protocol might consider more than two types of ions */
-enum eIontype {
- eIonNEG, eIonPOS, eIonNR
-};
-/* The chanels that define with their COM the compartment boundaries in
- * CompEL setups. In principle one could also use modified setups with
- * more than two channels. */
-enum eChannel {
- eChan0, eChan1, eChanNR
-};
/* QMMM */
enum {
/* flat-bottom posres geometries */
enum {
efbposresZERO, efbposresSPHERE, efbposresCYLINDER, efbposresX, efbposresY, efbposresZ,
- efbposresNR
+ efbposresCYLINDERX, efbposresCYLINDERY, efbposresCYLINDERZ, efbposresNR
};
enum {
GMX_NBKERNEL_VDW_LENNARDJONES,
GMX_NBKERNEL_VDW_BUCKINGHAM,
GMX_NBKERNEL_VDW_CUBICSPLINETABLE,
+ GMX_NBKERNEL_VDW_LJEWALD,
GMX_NBKERNEL_VDW_NR
};
/* Types of interactions inside the neighborlist