/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * 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.
* 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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+ * Lesser General Public License for more details.
*
- * 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.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
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*
- * For more info, check our website at http://www.gromacs.org
+ * 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.
*
- * And Hey:
- * GRoups of Organic Molecules in ACtion for Science
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef ENUMS_H_
};
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
};
/*
#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_PME_EWALD(e) (EEL_PME(e) || (e) == eelEWALD)
+#define EEL_FULL(e) (EEL_PME_EWALD(e) || (e) == eelPOISSON)
-#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)
+#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
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
edispcNO, edispcEnerPres, edispcEner, edispcAllEnerPres, edispcAllEner, edispcNR
};
-/* Shell types, for completion stuff */
-enum {
- eshellCSH, eshellBASH, eshellZSH, eshellNR
-};
-
/* Center of mass motion selection */
enum {
ecmLINEAR, ecmANGULAR, ecmNO, ecmNR
};
enum {
- epullgDIST, epullgDIR, epullgCYL, epullgPOS, epullgDIRPBC, epullgNR
+ epullgDIST, epullgDIR, epullgCYL, epullgDIRPBC, epullgNR
};
#define PULL_CYL(pull) ((pull)->eGeom == epullgCYL)
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,
/* 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
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff