src/gromacs/mdtypes/inputrec.h

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  38 #ifndef GMX_MDTYPES_INPUTREC_H
  39 #define GMX_MDTYPES_INPUTREC_H
  40
  41 #include <cstdio>
  42
  43 #include <memory>
  44
  45 #include "gromacs/math/vectypes.h"
  46 #include "gromacs/mdtypes/md_enums.h"
  47 #include "gromacs/utility/basedefinitions.h"
  48 #include "gromacs/utility/real.h"
  49
  50 #define EGP_EXCL (1 << 0)
  51 #define EGP_TABLE (1 << 1)
  52
  53 struct gmx_enfrot;
  54 struct gmx_enfrotgrp;
  55 struct pull_params_t;
  56
  57 namespace gmx
  58 {
  59 class Awh;
  60 struct AwhParams;
  61 class KeyValueTreeObject;
  62 } // namespace gmx
  63
  64 enum class PbcType;
  65
  66 struct t_grpopts
  67 {
  68     //! Number of T-Coupl groups
  69     int ngtc;
  70     //! Number of of Nose-Hoover chains per group
  71     int nhchainlength;
  72     //! Number of Accelerate groups
  73     int ngacc;
  74     //! Number of Freeze groups
  75     int ngfrz;
  76     //! Number of Energy groups
  77     int ngener;
  78     //! Number of degrees of freedom in a group
  79     real* nrdf;
  80     //! Coupling temperature    per group
  81     real* ref_t;
  82     //! No/simple/periodic simulated annealing for each group
  83     int* annealing;
  84     //! Number of annealing time points per group
  85     int* anneal_npoints;
  86     //! For each group: Time points
  87     real** anneal_time;
  88     //! For each group: Temperature at these times. Final temp after all intervals is ref_t
  89     real** anneal_temp;
  90     //! Tau coupling time
  91     real* tau_t;
  92     //! Acceleration per group
  93     rvec* acc;
  94     //! Whether the group will be frozen in each direction
  95     ivec* nFreeze;
  96     //! Exclusions/tables of energy group pairs
  97     int* egp_flags;
  98
  99     /* QMMM stuff */
 100     //! Number of QM groups
 101     int ngQM;
 102     //! Level of theory in the QM calculation
 103     int* QMmethod;
 104     //! Basisset in the QM calculation
 105     int* QMbasis;
 106     //! Total charge in the QM region
 107     int* QMcharge;
 108     //! Spin multiplicicty in the QM region
 109     int* QMmult;
 110     //! Surface hopping (diabatic hop only)
 111     gmx_bool* bSH;
 112     //! Number of orbiatls in the active space
 113     int* CASorbitals;
 114     //! Number of electrons in the active space
 115     int* CASelectrons;
 116     //! At which gap (A.U.) the SA is switched on
 117     real* SAon;
 118     //! At which gap (A.U.) the SA is switched off
 119     real* SAoff;
 120     //! In how many steps SA goes from 1-1 to 0.5-0.5
 121     int* SAsteps;
 122 };
 123
 124 struct t_simtemp
 125 {
 126     //! Simulated temperature scaling; linear or exponential
 127     int eSimTempScale;
 128     //! The low temperature for simulated tempering
 129     real simtemp_low;
 130     //! The high temperature for simulated tempering
 131     real simtemp_high;
 132     //! The range of temperatures used for simulated tempering
 133     real* temperatures;
 134 };
 135
 136 struct t_lambda
 137 {
 138     //! The frequency for calculating dhdl
 139     int nstdhdl;
 140     //! Fractional value of lambda (usually will use init_fep_state, this will only be for slow growth, and for legacy free energy code. Only has a valid value if positive)
 141     double init_lambda;
 142     //! The initial number of the state
 143     int init_fep_state;
 144     //! Change of lambda per time step (fraction of (0.1)
 145     double delta_lambda;
 146     //! Print no, total or potential energies in dhdl
 147     int edHdLPrintEnergy;
 148     //! The number of foreign lambda points
 149     int n_lambda;
 150     //! The array of all lambda values
 151     double** all_lambda;
 152     //! The number of neighboring lambda states to calculate the energy for in up and down directions (-1 for all)
 153     int lambda_neighbors;
 154     //! The first lambda to calculate energies for
 155     int lambda_start_n;
 156     //! The last lambda +1 to calculate energies for
 157     int lambda_stop_n;
 158     //! Free energy soft-core parameter
 159     real sc_alpha;
 160     //! Lambda power for soft-core interactions
 161     int sc_power;
 162     //! R power for soft-core interactions
 163     real sc_r_power;
 164     //! Free energy soft-core sigma when c6 or c12=0
 165     real sc_sigma;
 166     //! Free energy soft-core sigma for ?????
 167     real sc_sigma_min;
 168     //! Use softcore for the coulomb portion as well (default FALSE)
 169     gmx_bool bScCoul;
 170     //! Whether to print the dvdl term associated with this term; if it is not specified as separate, it is lumped with the FEP term
 171     gmx_bool separate_dvdl[efptNR];
 172     //! Whether to write a separate dhdl.xvg file note: NOT a gmx_bool, but an enum
 173     int separate_dhdl_file;
 174     //! Whether to calculate+write dhdl derivatives note: NOT a gmx_bool, but an enum
 175     int dhdl_derivatives;
 176     //! The maximum table size for the dH histogram
 177     int dh_hist_size;
 178     //! The spacing for the dH histogram
 179     double dh_hist_spacing;
 180 };
 181
 182 struct t_expanded
 183 {
 184     //! The frequency of expanded ensemble state changes
 185     int nstexpanded;
 186     //! Which type of move updating do we use for lambda monte carlo (or no for none)
 187     int elamstats;
 188     //! What move set will be we using for state space moves
 189     int elmcmove;
 190     //! The method we use to decide of we have equilibrated the weights
 191     int elmceq;
 192     //! The minumum number of samples at each lambda for deciding whether we have reached a minimum
 193     int equil_n_at_lam;
 194     //! Wang-Landau delta at which we stop equilibrating weights
 195     real equil_wl_delta;
 196     //! Use the ratio of weights (ratio of minimum to maximum) to decide when to stop equilibrating
 197     real equil_ratio;
 198     //! After equil_steps steps we stop equilibrating the weights
 199     int equil_steps;
 200     //! After equil_samples total samples (steps/nstfep), we stop equilibrating the weights
 201     int equil_samples;
 202     //! Random number seed for lambda mc switches
 203     int lmc_seed;
 204     //! Whether to use minumum variance weighting
 205     gmx_bool minvar;
 206     //! The number of samples needed before kicking into minvar routine
 207     int minvarmin;
 208     //! The offset for the variance in MinVar
 209     real minvar_const;
 210     //! Range of cvalues used for BAR
 211     int c_range;
 212     //! Whether to print symmetrized matrices
 213     gmx_bool bSymmetrizedTMatrix;
 214     //! How frequently to print the transition matrices
 215     int nstTij;
 216     //! Number of repetitions in the MC lambda jumps MRS -- VERIFY THIS
 217     int lmc_repeats;
 218     //! Minimum number of samples for each state before free sampling MRS -- VERIFY THIS!
 219     int lmc_forced_nstart;
 220     //! Distance in lambda space for the gibbs interval
 221     int gibbsdeltalam;
 222     //! Scaling factor for Wang-Landau
 223     real wl_scale;
 224     //! Ratio between largest and smallest number for freezing the weights
 225     real wl_ratio;
 226     //! Starting delta for Wang-Landau
 227     real init_wl_delta;
 228     //! Use one over t convergence for Wang-Landau when the delta get sufficiently small
 229     gmx_bool bWLoneovert;
 230     //! Did we initialize the weights? TODO: REMOVE FOR 5.0, no longer needed with new logic
 231     gmx_bool bInit_weights;
 232     //! To override the main temperature, or define it if it's not defined
 233     real mc_temp;
 234     //! User-specified initial weights to start with
 235     real* init_lambda_weights;
 236 };
 237
 238 struct t_rotgrp
 239 {
 240     //! Rotation type for this group
 241     int eType;
 242     //! Use mass-weighed positions?
 243     int bMassW;
 244     //! Number of atoms in the group
 245     int nat;
 246     //! The global atoms numbers
 247     int* ind;
 248     //! The reference positions
 249     rvec* x_ref;
 250     //! The normalized rotation vector
 251     rvec inputVec;
 252     //! Rate of rotation (degree/ps)
 253     real rate;
 254     //! Force constant (kJ/(mol nm^2)
 255     real k;
 256     //! Pivot point of rotation axis (nm)
 257     rvec pivot;
 258     //! Type of fit to determine actual group angle
 259     int eFittype;
 260     //! Number of angles around the reference angle for which the rotation potential is also evaluated (for fit type 'potential' only)
 261     int PotAngle_nstep;
 262     //! Distance between two angles in degrees (for fit type 'potential' only)
 263     real PotAngle_step;
 264     //! Slab distance (nm)
 265     real slab_dist;
 266     //! Minimum value the gaussian must have so that the force is actually evaluated
 267     real min_gaussian;
 268     //! Additive constant for radial motion2 and flexible2 potentials (nm^2)
 269     real eps;
 270 };
 271
 272 struct t_rot
 273 {
 274     //! Number of rotation groups
 275     int ngrp;
 276     //! Output frequency for main rotation outfile
 277     int nstrout;
 278     //! Output frequency for per-slab data
 279     int nstsout;
 280     //! Groups to rotate
 281     t_rotgrp* grp;
 282 };
 283
 284 struct t_IMD
 285 {
 286     //! Number of interactive atoms
 287     int nat;
 288     //! The global indices of the interactive atoms
 289     int* ind;
 290 };
 291
 292 struct t_swapGroup
 293 {
 294     //! Name of the swap group, e.g. NA, CL, SOL
 295     char* molname;
 296     //! Number of atoms in this group
 297     int nat;
 298     //! The global ion group atoms numbers
 299     int* ind;
 300     //! Requested number of molecules of this type per compartment
 301     int nmolReq[eCompNR];
 302 };
 303
 304 struct t_swapcoords
 305 {
 306     //! Period between when a swap is attempted
 307     int nstswap;
 308     //! Use mass-weighted positions in split group
 309     gmx_bool massw_split[2];
 310     /*! \brief Split cylinders defined by radius, upper and lower
 311      * extension. The split cylinders define the channels and are
 312      * each anchored in the center of the split group */
 313     /**@{*/
 314     real cyl0r, cyl1r;
 315     real cyl0u, cyl1u;
 316     real cyl0l, cyl1l;
 317     /**@}*/
 318     //! Coupling constant (number of swap attempt steps)
 319     int nAverage;
 320     //! Ion counts may deviate from the requested values by +-threshold before a swap is done
 321     real threshold;
 322     //! Offset of the swap layer (='bulk') with respect to the compartment-defining layers
 323     real bulkOffset[eCompNR];
 324     //! Number of groups to be controlled
 325     int ngrp;
 326     //! All swap groups, including split and solvent
 327     t_swapGroup* grp;
 328 };
 329
 330 struct t_inputrec // NOLINT (clang-analyzer-optin.performance.Padding)
 331 {
 332     t_inputrec();
 333     explicit t_inputrec(const t_inputrec&) = delete;
 334     t_inputrec& operator=(const t_inputrec&) = delete;
 335     ~t_inputrec();
 336
 337     //! Integration method
 338     int eI;
 339     //! Number of steps to be taken
 340     int64_t nsteps;
 341     //! Used in checkpointing to separate chunks
 342     int simulation_part;
 343     //! Start at a stepcount >0 (used w. convert-tpr)
 344     int64_t init_step;
 345     //! Frequency of energy calc. and T/P coupl. upd.
 346     int nstcalcenergy;
 347     //! Group or verlet cutoffs
 348     int cutoff_scheme;
 349     //! Number of steps before pairlist is generated
 350     int nstlist;
 351     //! Number of steps after which center of mass motion is removed
 352     int nstcomm;
 353     //! Center of mass motion removal algorithm
 354     int comm_mode;
 355     //! Number of steps after which print to logfile
 356     int nstlog;
 357     //! Number of steps after which X is output
 358     int nstxout;
 359     //! Number of steps after which V is output
 360     int nstvout;
 361     //! Number of steps after which F is output
 362     int nstfout;
 363     //! Number of steps after which energies printed
 364     int nstenergy;
 365     //! Number of steps after which compressed trj (.xtc,.tng) is output
 366     int nstxout_compressed;
 367     //! Initial time (ps)
 368     double init_t;
 369     //! Time step (ps)
 370     double delta_t;
 371     //! Precision of x in compressed trajectory file
 372     real x_compression_precision;
 373     //! Requested fourier_spacing, when nk? not set
 374     real fourier_spacing;
 375     //! Number of k vectors in x dimension for fourier methods for long range electrost.
 376     int nkx;
 377     //! Number of k vectors in y dimension for fourier methods for long range electrost.
 378     int nky;
 379     //! Number of k vectors in z dimension for fourier methods for long range electrost.
 380     int nkz;
 381     //! Interpolation order for PME
 382     int pme_order;
 383     //! Real space tolerance for Ewald, determines the real/reciprocal space relative weight
 384     real ewald_rtol;
 385     //! Real space tolerance for LJ-Ewald
 386     real ewald_rtol_lj;
 387     //! Normal/3D ewald, or pseudo-2D LR corrections
 388     int ewald_geometry;
 389     //! Epsilon for PME dipole correction
 390     real epsilon_surface;
 391     //! Type of combination rule in LJ-PME
 392     int ljpme_combination_rule;
 393     //! Type of periodic boundary conditions
 394     PbcType pbcType;
 395     //! Periodic molecules
 396     bool bPeriodicMols;
 397     //! Continuation run: starting state is correct (ie. constrained)
 398     gmx_bool bContinuation;
 399     //! Temperature coupling
 400     int etc;
 401     //! Interval in steps for temperature coupling
 402     int nsttcouple;
 403     //! Whether to print nose-hoover chains
 404     gmx_bool bPrintNHChains;
 405     //! Pressure coupling
 406     int epc;
 407     //! Pressure coupling type
 408     int epct;
 409     //! Interval in steps for pressure coupling
 410     int nstpcouple;
 411     //! Pressure coupling time (ps)
 412     real tau_p;
 413     //! Reference pressure (kJ/(mol nm^3))
 414     tensor ref_p;
 415     //! Compressibility ((mol nm^3)/kJ)
 416     tensor compress;
 417     //! How to scale absolute reference coordinates
 418     int refcoord_scaling;
 419     //! The COM of the posres atoms
 420     rvec posres_com;
 421     //! The B-state COM of the posres atoms
 422     rvec posres_comB;
 423     //! Random seed for Andersen thermostat (obsolete)
 424     int andersen_seed;
 425     //! Per atom pair energy drift tolerance (kJ/mol/ps/atom) for list buffer
 426     real verletbuf_tol;
 427     //! Short range pairlist cut-off (nm)
 428     real rlist;
 429     //! Radius for test particle insertion
 430     real rtpi;
 431     //! Type of electrostatics treatment
 432     int coulombtype;
 433     //! Modify the Coulomb interaction
 434     int coulomb_modifier;
 435     //! Coulomb switch range start (nm)
 436     real rcoulomb_switch;
 437     //! Coulomb cutoff (nm)
 438     real rcoulomb;
 439     //! Relative dielectric constant
 440     real epsilon_r;
 441     //! Relative dielectric constant of the RF
 442     real epsilon_rf;
 443     //! Always false (no longer supported)
 444     bool implicit_solvent;
 445     //! Type of Van der Waals treatment
 446     int vdwtype;
 447     //! Modify the Van der Waals interaction
 448     int vdw_modifier;
 449     //! Van der Waals switch range start (nm)
 450     real rvdw_switch;
 451     //! Van der Waals cutoff (nm)
 452     real rvdw;
 453     //! Perform Long range dispersion corrections
 454     int eDispCorr;
 455     //! Extension of the table beyond the cut-off, as well as the table length for 1-4 interac.
 456     real tabext;
 457     //! Tolerance for shake
 458     real shake_tol;
 459     //! Free energy calculations
 460     int efep;
 461     //! Data for the FEP state
 462     t_lambda* fepvals;
 463     //! Whether to do simulated tempering
 464     gmx_bool bSimTemp;
 465     //! Variables for simulated tempering
 466     t_simtemp* simtempvals;
 467     //! Whether expanded ensembles are used
 468     gmx_bool bExpanded;
 469     //! Expanded ensemble parameters
 470     t_expanded* expandedvals;
 471     //! Type of distance restraining
 472     int eDisre;
 473     //! Force constant for time averaged distance restraints
 474     real dr_fc;
 475     //! Type of weighting of pairs in one restraints
 476     int eDisreWeighting;
 477     //! Use combination of time averaged and instantaneous violations
 478     gmx_bool bDisreMixed;
 479     //! Frequency of writing pair distances to enx
 480     int nstdisreout;
 481     //! Time constant for memory function in disres
 482     real dr_tau;
 483     //! Force constant for orientational restraints
 484     real orires_fc;
 485     //! Time constant for memory function in orires
 486     real orires_tau;
 487     //! Frequency of writing tr(SD) to energy output
 488     int nstorireout;
 489     //! The stepsize for updating
 490     real em_stepsize;
 491     //! The tolerance
 492     real em_tol;
 493     //! Number of iterations for convergence of steepest descent in relax_shells
 494     int niter;
 495     //! Stepsize for directional minimization in relax_shells
 496     real fc_stepsize;
 497     //! Number of steps after which a steepest descents step is done while doing cg
 498     int nstcgsteep;
 499     //! Number of corrections to the Hessian to keep
 500     int nbfgscorr;
 501     //! Type of constraint algorithm
 502     int eConstrAlg;
 503     //! Order of the LINCS Projection Algorithm
 504     int nProjOrder;
 505     //! Warn if any bond rotates more than this many degrees
 506     real LincsWarnAngle;
 507     //! Number of iterations in the final LINCS step
 508     int nLincsIter;
 509     //! Use successive overrelaxation for shake
 510     gmx_bool bShakeSOR;
 511     //! Friction coefficient for BD (amu/ps)
 512     real bd_fric;
 513     //! Random seed for SD and BD
 514     int64_t ld_seed;
 515     //! The number of walls
 516     int nwall;
 517     //! The type of walls
 518     int wall_type;
 519     //! The potentail is linear for r<=wall_r_linpot
 520     real wall_r_linpot;
 521     //! The atom type for walls
 522     int wall_atomtype[2];
 523     //! Number density for walls
 524     real wall_density[2];
 525     //! Scaling factor for the box for Ewald
 526     real wall_ewald_zfac;
 527
 528     /* COM pulling data */
 529     //! Do we do COM pulling?
 530     gmx_bool bPull;
 531     //! The data for center of mass pulling
 532     pull_params_t* pull;
 533
 534     /* AWH bias data */
 535     //! Whether to use AWH biasing for PMF calculations
 536     gmx_bool bDoAwh;
 537     //! AWH biasing parameters
 538     gmx::AwhParams* awhParams;
 539
 540     /* Enforced rotation data */
 541     //! Whether to calculate enforced rotation potential(s)
 542     gmx_bool bRot;
 543     //! The data for enforced rotation potentials
 544     t_rot* rot;
 545
 546     //! Whether to do ion/water position exchanges (CompEL)
 547     int eSwapCoords;
 548     //! Swap data structure.
 549     t_swapcoords* swap;
 550
 551     //! Whether the tpr makes an interactive MD session possible.
 552     gmx_bool bIMD;
 553     //! Interactive molecular dynamics
 554     t_IMD* imd;
 555
 556     //! Acceleration for viscosity calculation
 557     real cos_accel;
 558     //! Triclinic deformation velocities (nm/ps)
 559     tensor deform;
 560     /*! \brief User determined parameters */
 561     /**@{*/
 562     int  userint1;
 563     int  userint2;
 564     int  userint3;
 565     int  userint4;
 566     real userreal1;
 567     real userreal2;
 568     real userreal3;
 569     real userreal4;
 570     /**@}*/
 571     //! Group options
 572     t_grpopts opts;
 573     //! QM/MM calculation
 574     gmx_bool bQMMM;
 575     //! Constraints on QM bonds
 576     int QMconstraints;
 577     //! Scheme: ONIOM or normal
 578     int QMMMscheme;
 579     //! Factor for scaling the MM charges in QM calc.
 580     real scalefactor;
 581
 582     /* Fields for removed features go here (better caching) */
 583     //! Whether AdResS is enabled - always false if a valid .tpr was read
 584     gmx_bool bAdress;
 585     //! Whether twin-range scheme is active - always false if a valid .tpr was read
 586     gmx_bool useTwinRange;
 587
 588     //! KVT object that contains input parameters converted to the new style.
 589     gmx::KeyValueTreeObject* params;
 590
 591     //! KVT for storing simulation parameters that are not part of the mdp file.
 592     std::unique_ptr<gmx::KeyValueTreeObject> internalParameters;
 593 };
 594
 595 int ir_optimal_nstcalcenergy(const t_inputrec* ir);
 596
 597 int tcouple_min_integration_steps(int etc);
 598
 599 int ir_optimal_nsttcouple(const t_inputrec* ir);
 600
 601 int pcouple_min_integration_steps(int epc);
 602
 603 int ir_optimal_nstpcouple(const t_inputrec* ir);
 604
 605 /* Returns if the Coulomb force or potential is switched to zero */
 606 gmx_bool ir_coulomb_switched(const t_inputrec* ir);
 607
 608 /* Returns if the Coulomb interactions are zero beyond the rcoulomb.
 609  * Note: always returns TRUE for the Verlet cut-off scheme.
 610  */
 611 gmx_bool ir_coulomb_is_zero_at_cutoff(const t_inputrec* ir);
 612
 613 /* As ir_coulomb_is_zero_at_cutoff, but also returns TRUE for user tabulated
 614  * interactions, since these might be zero beyond rcoulomb.
 615  */
 616 gmx_bool ir_coulomb_might_be_zero_at_cutoff(const t_inputrec* ir);
 617
 618 /* Returns if the Van der Waals force or potential is switched to zero */
 619 gmx_bool ir_vdw_switched(const t_inputrec* ir);
 620
 621 /* Returns if the Van der Waals interactions are zero beyond the rvdw.
 622  * Note: always returns TRUE for the Verlet cut-off scheme.
 623  */
 624 gmx_bool ir_vdw_is_zero_at_cutoff(const t_inputrec* ir);
 625
 626 /* As ir_vdw_is_zero_at_cutoff, but also returns TRUE for user tabulated
 627  * interactions, since these might be zero beyond rvdw.
 628  */
 629 gmx_bool ir_vdw_might_be_zero_at_cutoff(const t_inputrec* ir);
 630
 631 /*! \brief Free memory from input record.
 632  *
 633  * All arrays and pointers will be freed.
 634  *
 635  * \param[in] ir The data structure
 636  */
 637 void done_inputrec(t_inputrec* ir);
 638
 639 void pr_inputrec(FILE* fp, int indent, const char* title, const t_inputrec* ir, gmx_bool bMDPformat);
 640
 641 void cmp_inputrec(FILE* fp, const t_inputrec* ir1, const t_inputrec* ir2, real ftol, real abstol);
 642
 643 void comp_pull_AB(FILE* fp, pull_params_t* pull, real ftol, real abstol);
 644
 645
 646 gmx_bool inputrecDeform(const t_inputrec* ir);
 647
 648 gmx_bool inputrecDynamicBox(const t_inputrec* ir);
 649
 650 gmx_bool inputrecPreserveShape(const t_inputrec* ir);
 651
 652 gmx_bool inputrecNeedMutot(const t_inputrec* ir);
 653
 654 gmx_bool inputrecTwinRange(const t_inputrec* ir);
 655
 656 gmx_bool inputrecExclForces(const t_inputrec* ir);
 657
 658 gmx_bool inputrecNptTrotter(const t_inputrec* ir);
 659
 660 gmx_bool inputrecNvtTrotter(const t_inputrec* ir);
 661
 662 gmx_bool inputrecNphTrotter(const t_inputrec* ir);
 663
 664 /*! \brief Return true if the simulation is 2D periodic with two walls. */
 665 bool inputrecPbcXY2Walls(const t_inputrec* ir);
 666
 667 /*! \brief Returns true for MD integator with T and/or P-coupling that supports
 668  * calculating the conserved energy quantity.
 669  */
 670 bool integratorHasConservedEnergyQuantity(const t_inputrec* ir);
 671
 672 /*! \brief Returns true when temperature is coupled or constant. */
 673 bool integratorHasReferenceTemperature(const t_inputrec* ir);
 674
 675 /*! \brief Return the number of bounded dimensions
 676  *
 677  * \param[in] ir The input record with MD parameters
 678  * \return the number of dimensions in which
 679  * the coordinates of the particles are bounded, starting at X.
 680  */
 681 int inputrec2nboundeddim(const t_inputrec* ir);
 682
 683 /*! \brief Returns the number of degrees of freedom in center of mass motion
 684  *
 685  * \param[in] ir  The inputrec structure
 686  * \return the number of degrees of freedom of the center of mass
 687  */
 688 int ndof_com(const t_inputrec* ir);
 689
 690 /*! \brief Returns the maximum reference temperature over all coupled groups
 691  *
 692  * Returns 0 for energy minimization and normal mode computation.
 693  * Returns -1 for MD without temperature coupling.
 694  *
 695  * \param[in] ir  The inputrec structure
 696  */
 697 real maxReferenceTemperature(const t_inputrec& ir);
 698
 699 /*! \brief Returns whether there is an Ewald surface contribution
 700  */
 701 bool haveEwaldSurfaceContribution(const t_inputrec& ir);
 702
 703 #endif /* GMX_MDTYPES_INPUTREC_H */