/** \file myconfig-sample.h This is a sample for the file myconfig.h. Uncomment any of the following lines to myconfig.h to activate the corresponding feature of Espresso. It is recommended to turn only those features on that you actually need to optimize the performance of Espresso for your problem. For details on these features see the user's guide, Sec. 2.6 "Configuration options". To access the information on the compilation status of the code you are working with in your Espresso Tcl-script, use the corresponding \ref tcl_features "Tcl-commands". If you add a new feature to Espresso, you also have to add the corresponding lines in the function \ref compilation_callback and to add documentation in doc/text/features.doc. Responsible: Axel Compilation Notes: ./configure --without-mpi CPPFLAGS=-I/usr/include/tcl8.5 --enable-debug */ /**********************************************************************/ /* general core features */ /**********************************************************************/ /* #define PARTIAL_PERIODIC */ /* #define ELECTROSTATICS */ #define ROTATION #define GB_DIHED /* #define DIPOLES */ /* #define MAGNETOSTATICS */ /* #define EXTERNAL_FORCES */ /* #define CONSTRAINTS */ #define MASS #define ROTATIONAL_INERTIA */ #define SUBPARTICLE */ /* #define EXCLUSIONS */ /* #define COMFORCE */ /* #define COMFIXED */ /* #define MOLFORCES */ /* #define BOND_CONSTRAINT */ /* #define MODES */ /* #define BOND_VIRTUAL */ /* #define VIRTUAL_SITES */ /* #define ADRESS*/ /* #define DAWAANR */ /* #define MAGNETIC_DIPOLAR_DIRECT_SUM */ /* #define MDLC */ /**********************************************************************/ /* integrator features */ /**********************************************************************/ //#define NEMD #define NPT /* #define DPD */ /* #define TRANS_DPD */ /*Note: Activate ONLY ONE dpd mass out of the following! */ #define DPD_MASS_RED /* #define DPD_MASS_LIN */ /* #define LB */ /**********************************************************************/ /* interactions */ /**********************************************************************/ /* #define TABULATED */ #define LENNARD_JONES /* #define LENNARD_JONES_GENERIC */ /* #define SMOOTH_STEP */ /* #define BMHTF_NACL */ /* #define LJ_WARN_WHEN_CLOSE */ /* #define MORSE */ /* #define LJCOS */ /* #define LJCOS2 */ /* #define LJ_ANGLE */ /* #define BUCKINGHAM */ /* #define SOFT_SPHERE */ /* #define INTER_DPD */ /* #define INTER_RF */ /* #define MOL_CUT */ /* #define TUNABLE_SLIP */ /* #define NO_INTRA_NB */ /* Note: Activate ONLY ONE bonded angle potential out of the following! */ #define BOND_ANGLE_HARMONIC /* #define BOND_ANGLE_COSINE */ /* #define BOND_ANGLE_COSSQUARE */ /* activate the old dihedral form. Only uncomment this if you need to run old code using the previous phase definition. */ /* #define OLD_DIHEDRAL */ /**********************************************************************/ /* debugging */ /**********************************************************************/ /* #define ADDITIONAL_CHECKS */ /* #define COMM_DEBUG */ /* #define EVENT_DEBUG */ /* #define INTEG_DEBUG */ /* #define CELL_DEBUG */ /* #define GHOST_DEBUG */ /* #define LATTICE_DEBUG */ /* #define HALO_DEBUG */ /* #define GRID_DEBUG */ /* #define VERLET_DEBUG */ /* #define PARTICLE_DEBUG */ /* #define P3M_DEBUG */ /* #define EWALD_DEBUG */ /* #define FFT_DEBUG */ /* #define RANDOM_DEBUG */ /* #define FORCE_DEBUG */ /* #define THERMO_DEBUG */ /* #define LJ_DEBUG */ /* #define MORSE_DEBUG */ /* #define ESR_DEBUG */ /* #define ESK_DEBUG */ /* #define FENE_DEBUG */ /* #define GHOST_FORCE_DEBUG */ /* #define ONEPART_DEBUG 13 */ /* #define STAT_DEBUG */ /* #define POLY_DEBUG */ /* #define MOLFORCES_DEBUG */ /* #define PTENSOR_DEBUG*/ /* #define MEM_DEBUG */ /* #define MAGGS_DEBUG */ /* #define LB_DEBUG */ /* #define VIRTUAL_SITES_DEBUG */ /* #define ASYNC_BARRIER */ /* #define MPI_CORE */ /* #define FORCE_CORE */ /* #define OLD_RW_VERSION*/