/*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
- *
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
+ * GROMACS is distributed in the hope that it will be useful,
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+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
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+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
* To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
- *
- * For more info, check our website at http://www.gromacs.org
- *
- * And Hey:
- * GRoups of Organic Molecules in ACtion for Science
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef ENUMS_H_
/* note: these enums should correspond to the names in gmxlib/names.c */
enum {
- epbcXYZ, epbcNONE, epbcXY, epbcSCREW, epbcNR
+ epbcXYZ, epbcNONE, epbcXY, epbcSCREW, epbcNR
};
enum {
- etcNO, etcBERENDSEN, etcNOSEHOOVER, etcYES, etcANDERSEN, etcANDERSENMASSIVE, etcVRESCALE, etcNR
+ etcNO, etcBERENDSEN, etcNOSEHOOVER, etcYES, etcANDERSEN, etcANDERSENMASSIVE, etcVRESCALE, etcNR
}; /* yes is an alias for berendsen */
#define ETC_ANDERSEN(e) (((e) == etcANDERSENMASSIVE) || ((e) == etcANDERSEN))
enum {
- epcNO, epcBERENDSEN, epcPARRINELLORAHMAN, epcISOTROPIC, epcMTTK, epcNR
+ epcNO, epcBERENDSEN, epcPARRINELLORAHMAN, epcISOTROPIC, epcMTTK, epcNR
}; /* isotropic is an alias for berendsen */
/* trotter decomposition extended variable parts */
enum {
- etrtNONE, etrtNHC, etrtBAROV, etrtBARONHC, etrtNHC2, etrtBAROV2, etrtBARONHC2,
- etrtVELOCITY1, etrtVELOCITY2, etrtPOSITION, etrtSKIPALL, etrtNR
+ etrtNONE, etrtNHC, etrtBAROV, etrtBARONHC, etrtNHC2, etrtBAROV2, etrtBARONHC2,
+ etrtVELOCITY1, etrtVELOCITY2, etrtPOSITION, etrtSKIPALL, etrtNR
};
/* sequenced parts of the trotter decomposition */
enum {
- ettTSEQ0, ettTSEQ1, ettTSEQ2, ettTSEQ3, ettTSEQ4, ettTSEQMAX
+ ettTSEQ0, ettTSEQ1, ettTSEQ2, ettTSEQ3, ettTSEQ4, ettTSEQMAX
};
enum {
- epctISOTROPIC, epctSEMIISOTROPIC, epctANISOTROPIC,
- epctSURFACETENSION, epctNR
+ epctISOTROPIC, epctSEMIISOTROPIC, epctANISOTROPIC,
+ epctSURFACETENSION, epctNR
};
enum {
- erscNO, erscALL, erscCOM, erscNR
+ erscNO, erscALL, erscCOM, erscNR
};
enum {
- ecutsGROUP, ecutsVERLET, ecutsNR
+ ecutsVERLET, ecutsGROUP, ecutsNR
};
/* Coulomb / VdW interaction modifiers.
* 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
};
/*
* separately (through the implicit_solvent option).
*/
enum {
- eelCUT, eelRF, eelGRF, eelPME, eelEWALD, eelP3M_AD,
- eelPOISSON, eelSWITCH, eelSHIFT, eelUSER, eelGB_NOTUSED, eelRF_NEC, eelENCADSHIFT,
- eelPMEUSER, eelPMESWITCH, eelPMEUSERSWITCH, eelRF_ZERO, eelNR
+ eelCUT, eelRF, eelGRF, eelPME, eelEWALD, eelP3M_AD,
+ eelPOISSON, eelSWITCH, eelSHIFT, eelUSER, eelGB_NOTUSED, eelRF_NEC, eelENCADSHIFT,
+ eelPMEUSER, eelPMESWITCH, eelPMEUSERSWITCH, eelRF_ZERO, eelNR
};
/* Ewald geometry */
-enum {
- eewg3D, eewg3DC, eewgNR
+enum {
+ eewg3D, eewg3DC, eewgNR
};
#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_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_USER(e) ((e) == eelUSER || (e) == eelPMEUSER || (e) == (eelPMESWITCH))
-
-#define EEL_IS_ZERO_AT_CUTOFF(e) (EEL_SWITCHED(e) || (e) == eelRF_ZERO)
+#define EEL_PME_EWALD(e) (EEL_PME(e) || (e) == eelEWALD)
+#define EEL_FULL(e) (EEL_PME_EWALD(e) || (e) == eelPOISSON)
-#define EEL_MIGHT_BE_ZERO_AT_CUTOFF(e) (EEL_IS_ZERO_AT_CUTOFF(e) || (e) == eelUSER || (e) == eelPMEUSER)
+#define EEL_USER(e) ((e) == eelUSER || (e) == eelPMEUSER || (e) == (eelPMEUSERSWITCH))
enum {
- evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT, evdwNR
+ evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT,
+ evdwPME, evdwNR
};
-#define EVDW_SWITCHED(e) ((e) == evdwSWITCH || (e) == evdwSHIFT || (e) == evdwENCADSHIFT)
-
-#define EVDW_IS_ZERO_AT_CUTOFF(e) EVDW_SWITCHED(e)
+enum {
+ eljpmeGEOM, eljpmeLB, eljpmeNR
+};
-#define EVDW_MIGHT_BE_ZERO_AT_CUTOFF(e) (EVDW_IS_ZERO_AT_CUTOFF(e) || (e) == evdwUSER)
+#define EVDW_PME(e) ((e) == evdwPME)
-enum {
- ensGRID, ensSIMPLE, ensNR
+enum {
+ ensGRID, ensSIMPLE, ensNR
};
/* eiVV is normal velocity verlet -- eiVVAK uses 1/2*(KE(t-dt/2)+KE(t+dt/2)) as the kinetic energy, and the half step kinetic
energy for temperature control */
enum {
- eiMD, eiSteep, eiCG, eiBD, eiSD2, eiNM, eiLBFGS, eiTPI, eiTPIC, eiSD1, eiVV, eiVVAK, eiNR
+ eiMD, eiSteep, eiCG, eiBD, eiSD2, eiNM, eiLBFGS, eiTPI, eiTPIC, eiSD1, eiVV, eiVVAK, eiNR
};
#define EI_VV(e) ((e) == eiVV || (e) == eiVVAK)
#define EI_MD(e) ((e) == eiMD || EI_VV(e))
#define EI_STATE_VELOCITY(e) (EI_MD(e) || EI_SD(e))
enum {
- econtLINCS, econtSHAKE, econtNR
+ econtLINCS, econtSHAKE, econtNR
};
enum {
- edrNone, edrSimple, edrEnsemble, edrNR
+ edrNone, edrSimple, edrEnsemble, edrNR
};
enum {
- edrwConservative, edrwEqual, edrwNR
+ edrwConservative, edrwEqual, edrwNR
};
/* Combination rule things */
-enum {
- eCOMB_NONE, eCOMB_GEOMETRIC, eCOMB_ARITHMETIC, eCOMB_GEOM_SIG_EPS, eCOMB_NR
+enum {
+ eCOMB_NONE, eCOMB_GEOMETRIC, eCOMB_ARITHMETIC, eCOMB_GEOM_SIG_EPS, eCOMB_NR
};
/* NBF selection */
-enum {
- eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
+enum {
+ eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
};
/* simulated tempering methods */
enum {
- esimtempGEOMETRIC, esimtempEXPONENTIAL, esimtempLINEAR, esimtempNR
+ esimtempGEOMETRIC, esimtempEXPONENTIAL, esimtempLINEAR, esimtempNR
};
/* FEP selection */
enum {
- efepNO, efepYES, efepSTATIC, efepSLOWGROWTH, efepEXPANDED, efepNR
+ efepNO, efepYES, efepSTATIC, efepSLOWGROWTH, efepEXPANDED, efepNR
};
- /* if efepNO, there are no evaluations at other states.
- if efepYES, treated equivalently to efepSTATIC.
- if efepSTATIC, then lambdas do not change during the simulation.
- if efepSLOWGROWTH, then the states change monotonically throughout the simulation.
- if efepEXPANDED, then expanded ensemble simulations are occuring.
- */
+/* if efepNO, there are no evaluations at other states.
+ if efepYES, treated equivalently to efepSTATIC.
+ if efepSTATIC, then lambdas do not change during the simulation.
+ if efepSLOWGROWTH, then the states change monotonically throughout the simulation.
+ if efepEXPANDED, then expanded ensemble simulations are occuring.
+ */
/* FEP coupling types */
enum {
- efptFEP,efptMASS,efptCOUL,efptVDW,efptBONDED,efptRESTRAINT,efptTEMPERATURE,efptNR
+ 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:
elamstatsMINVAR = using Barker + minimum variance for weights
elamstatsWL = Wang-Landu (using visitation counts)
elamstatsWWL = Weighted Wang-Landau (using optimized gibbs weighted visitation counts)
-*/
+ */
enum {
- elamstatsNO, elamstatsMETROPOLIS, elamstatsBARKER, elamstatsMINVAR, elamstatsWL, elamstatsWWL, elamstatsNR
+ elamstatsNO, elamstatsMETROPOLIS, elamstatsBARKER, elamstatsMINVAR, elamstatsWL, elamstatsWWL, elamstatsNR
};
#define ELAMSTATS_EXPANDED(e) ((e) > elamstatsNO)
elmovemcBARKER - using the Barker criteria, and 50% up and down
elmovemcGIBBS - computing the transition using the marginalized probabilities of the lambdas
elmovemcMETGIBBS - computing the transition using the metropolized version of Gibbs (Monte Carlo Strategies in Scientific computing, Liu, p. 134)
-*/
+ */
enum {
- elmcmoveNO,elmcmoveMETROPOLIS, elmcmoveBARKER, elmcmoveGIBBS, elmcmoveMETGIBBS, elmcmoveNR
+ elmcmoveNO, elmcmoveMETROPOLIS, elmcmoveBARKER, elmcmoveGIBBS, elmcmoveMETGIBBS, elmcmoveNR
};
/* how we decide whether weights have reached equilibrium
elmceqSTEPS - stop when we've run a certain total number of steps
elmceqSAMPLES - stop when we've run a certain total number of samples
elmceqRATIO - stop when the ratio of samples (lowest to highest) is sufficiently large
-*/
+ */
enum {
- elmceqNO,elmceqYES,elmceqWLDELTA,elmceqNUMATLAM,elmceqSTEPS,elmceqSAMPLES,elmceqRATIO,elmceqNR
+ elmceqNO, elmceqYES, elmceqWLDELTA, elmceqNUMATLAM, elmceqSTEPS, elmceqSAMPLES, elmceqRATIO, elmceqNR
};
/* separate_dhdl_file selection */
enum
{
- /* NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool */
- esepdhdlfileYES, esepdhdlfileNO, esepdhdlfileNR
+ /* NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool */
+ esepdhdlfileYES, esepdhdlfileNO, esepdhdlfileNR
};
/* dhdl_derivatives selection */
enum
{
- /* NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool */
- edhdlderivativesYES, edhdlderivativesNO, edhdlderivativesNR
+ /* NOTE: YES is the first one. Do NOT interpret this one as a gmx_bool */
+ edhdlderivativesYES, edhdlderivativesNO, edhdlderivativesNR
};
/* Solvent model */
enum {
- esolNO, esolSPC, esolTIP4P, esolNR
+ esolNO, esolSPC, esolTIP4P, esolNR
};
/* Dispersion correction */
enum {
- edispcNO, edispcEnerPres, edispcEner, edispcAllEnerPres, edispcAllEner, edispcNR
-};
-
-/* Shell types, for completion stuff */
-enum {
- eshellCSH, eshellBASH, eshellZSH, eshellNR
-};
+ edispcNO, edispcEnerPres, edispcEner, edispcAllEnerPres, edispcAllEner, edispcNR
+};
/* Center of mass motion selection */
-enum {
- ecmLINEAR, ecmANGULAR, ecmNO, ecmNR
+enum {
+ ecmLINEAR, ecmANGULAR, ecmNO, ecmNR
};
/* New version of simulated annealing */
-enum {
- eannNO, eannSINGLE, eannPERIODIC, eannNR
+enum {
+ eannNO, eannSINGLE, eannPERIODIC, eannNR
};
/* Implicit solvent algorithms */
-enum {
- eisNO, eisGBSA, eisNR
+enum {
+ eisNO, eisGBSA, eisNR
};
/* Algorithms for calculating GB radii */
-enum {
- egbSTILL, egbHCT, egbOBC, egbNR
+enum {
+ egbSTILL, egbHCT, egbOBC, egbNR
};
enum {
- esaAPPROX, esaNO, esaSTILL, esaNR
+ esaAPPROX, esaNO, esaSTILL, esaNR
};
/* Wall types */
enum {
- ewt93, ewt104, ewtTABLE, ewt126, ewtNR
+ ewt93, ewt104, ewtTABLE, ewt126, ewtNR
};
/* Pull stuff */
enum {
- epullNO, epullUMBRELLA, epullCONSTRAINT, epullCONST_F, epullNR
+ epullNO, epullUMBRELLA, epullCONSTRAINT, epullCONST_F, epullNR
};
enum {
- epullgDIST, epullgDIR, epullgCYL, epullgPOS, epullgDIRPBC, epullgNR
+ epullgDIST, epullgDIR, epullgCYL, epullgDIRPBC, epullgNR
};
#define PULL_CYL(pull) ((pull)->eGeom == epullgCYL)
/* Enforced rotation groups */
enum {
- erotgISO , erotgISOPF ,
- erotgPM , erotgPMPF ,
- erotgRM , erotgRMPF ,
- erotgRM2 , erotgRM2PF ,
- erotgFLEX , erotgFLEXT ,
- erotgFLEX2, erotgFLEX2T,
- erotgNR
+ erotgISO, erotgISOPF,
+ erotgPM, erotgPMPF,
+ erotgRM, erotgRMPF,
+ erotgRM2, erotgRM2PF,
+ erotgFLEX, erotgFLEXT,
+ erotgFLEX2, erotgFLEX2T,
+ erotgNR
};
enum {
erotgFitRMSD, erotgFitNORM, erotgFitPOT, erotgFitNR
};
+/* Direction along which ion/water swaps happen in "Computational
+ * Electrophysiology" (CompEL) setups */
+enum eSwaptype {
+ eswapNO, eswapX, eswapY, eswapZ, eSwapTypesNR
+};
+
/* QMMM */
enum {
- eQMmethodAM1, eQMmethodPM3, eQMmethodRHF,
- eQMmethodUHF, eQMmethodDFT, eQMmethodB3LYP, eQMmethodMP2, eQMmethodCASSCF, eQMmethodB3LYPLAN,
- eQMmethodDIRECT, eQMmethodNR
+ eQMmethodAM1, eQMmethodPM3, eQMmethodRHF,
+ eQMmethodUHF, eQMmethodDFT, eQMmethodB3LYP, eQMmethodMP2, eQMmethodCASSCF, eQMmethodB3LYPLAN,
+ eQMmethodDIRECT, eQMmethodNR
};
enum {
- eQMbasisSTO3G, eQMbasisSTO3G2, eQMbasis321G,
- eQMbasis321Gp, eQMbasis321dGp, eQMbasis621G,
- eQMbasis631G, eQMbasis631Gp, eQMbasis631dGp,
- eQMbasis6311G, eQMbasisNR
+ eQMbasisSTO3G, eQMbasisSTO3G2, eQMbasis321G,
+ eQMbasis321Gp, eQMbasis321dGp, eQMbasis621G,
+ eQMbasis631G, eQMbasis631Gp, eQMbasis631dGp,
+ eQMbasis6311G, eQMbasisNR
};
enum {
- eQMMMschemenormal,eQMMMschemeoniom,eQMMMschemeNR
+ eQMMMschemenormal, eQMMMschemeoniom, eQMMMschemeNR
};
enum {
- eMultentOptName, eMultentOptNo, eMultentOptLast, eMultentOptNR
+ eMultentOptName, eMultentOptNo, eMultentOptLast, eMultentOptNR
};
/* flat-bottom posres geometries */
enum {
- efbposresZERO, efbposresSPHERE, efbposresCYLINDER, efbposresX, efbposresY, efbposresZ,
- efbposresNR
+ efbposresZERO, efbposresSPHERE, efbposresCYLINDER, efbposresX, efbposresY, efbposresZ,
+ efbposresCYLINDERX, efbposresCYLINDERY, efbposresCYLINDERZ, efbposresNR
};
enum {
- eAdressOff,eAdressConst, eAdressXSplit, eAdressSphere, eAdressNR
+ eAdressOff, eAdressConst, eAdressXSplit, eAdressSphere, eAdressNR
};
enum {
- eAdressICOff, eAdressICThermoForce, eAdressICNR
+ eAdressICOff, eAdressICThermoForce, eAdressICNR
};
enum {
- eAdressSITEcom,eAdressSITEcog, eAdressSITEatom, eAdressSITEatomatom, eAdressSITENR
+ eAdressSITEcom, eAdressSITEcog, eAdressSITEatom, eAdressSITEatomatom, eAdressSITENR
};
/* The interactions contained in a (possibly merged) table
- * for computing electrostatic, VDW repulsion and/or VDW dispersion
+ * for computing electrostatic, VDW repulsion and/or VDW dispersion
* contributions.
*/
enum gmx_table_interaction
};
/* Neighborlist geometry type.
- * Kernels will compute interactions between two particles,
+ * Kernels will compute interactions between two particles,
* 3-center water, 4-center water or coarse-grained beads.
*/
enum gmx_nblist_kernel_geometry
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
+ */
+enum gmx_nblist_interaction_type
+{
+ GMX_NBLIST_INTERACTION_STANDARD,
+ GMX_NBLIST_INTERACTION_FREE_ENERGY,
+ GMX_NBLIST_INTERACTION_ADRESS,
+ GMX_NBLIST_INTERACTION_NR
+};
#ifdef __cplusplus
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff