Added flat-bottom cylindrical restraints in x and y.

[alexxy/gromacs.git] / src / gromacs / legacyheaders / types / enums.h

diff --git a/src/gromacs/legacyheaders/types/enums.h b/src/gromacs/legacyheaders/types/enums.h
index 16ca1b92a18a40d600d29ef5cf8bb3c1f7af0e47..8756469d3dd5a19057e7b2acb2ca4e33b30f2216 100644 (file)
--- a/src/gromacs/legacyheaders/types/enums.h
+++ b/src/gromacs/legacyheaders/types/enums.h
@@ -90,7 +90,7 @@ enum {
  * Exactcutoff is only used by Reaction-field-zero, and is not user-selectable.
  */
 enum eintmod {
-    eintmodPOTSHIFT_VERLET, eintmodPOTSHIFT, eintmodNONE, eintmodPOTSWITCH, eintmodEXACTCUTOFF, eintmodNR
+    eintmodPOTSHIFT_VERLET, eintmodPOTSHIFT, eintmodNONE, eintmodPOTSWITCH, eintmodEXACTCUTOFF, eintmodFORCESWITCH, eintmodNR
 };
 
 /*
@@ -112,17 +112,11 @@ enum {
 #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_SWITCHED(e) ((e) == eelSWITCH || (e) == eelSHIFT || (e) == eelENCADSHIFT || (e) == eelPMESWITCH || (e) == eelPMEUSERSWITCH)
+#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))
 
-#define EEL_IS_ZERO_AT_CUTOFF(e) (EEL_SWITCHED(e) || (e) == eelRF_ZERO)
-
-#define EEL_MIGHT_BE_ZERO_AT_CUTOFF(e) (EEL_IS_ZERO_AT_CUTOFF(e) || (e) == eelUSER || (e) == eelPMEUSER)
-
 enum {
     evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT,
     evdwPME, evdwNR
@@ -134,12 +128,6 @@ enum {
 
 #define EVDW_PME(e) ((e) == evdwPME)
 
-#define EVDW_SWITCHED(e) ((e) == evdwSWITCH || (e) == evdwSHIFT || (e) == evdwENCADSHIFT)
-
-#define EVDW_IS_ZERO_AT_CUTOFF(e) EVDW_SWITCHED(e)
-
-#define EVDW_MIGHT_BE_ZERO_AT_CUTOFF(e) (EVDW_IS_ZERO_AT_CUTOFF(e) || (e) == evdwUSER)
-
 enum {
     ensGRID, ensSIMPLE, ensNR
 };
@@ -203,6 +191,13 @@ 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
@@ -325,26 +320,6 @@ enum {
 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 {
@@ -371,7 +346,7 @@ enum {
 /* flat-bottom posres geometries */
 enum {
     efbposresZERO, efbposresSPHERE, efbposresCYLINDER, efbposresX, efbposresY, efbposresZ,
-    efbposresNR
+    efbposresCYLINDERX, efbposresCYLINDERY, efbposresCYLINDERZ, efbposresNR
 };
 
 enum {
@@ -461,6 +436,7 @@ enum gmx_nbkernel_vdw
     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