/*
+ * 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,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * 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
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * 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 _inputrec_h_
#define _inputrec_h_
+#include <stdio.h>
-#include "simple.h"
-#include "../sysstuff.h"
+#include "gromacs/legacyheaders/types/enums.h"
+#include "gromacs/legacyheaders/types/simple.h"
+#include "gromacs/swap/enums.h"
#ifdef __cplusplus
extern "C" {
real *weight_loc; /* Weights for the local indices */
int epgrppbc; /* The type of pbc for this pull group, see enum above */
atom_id pbcatom; /* The reference atom for pbc (global number) */
- rvec vec; /* The pull vector, direction or position */
- rvec init; /* Initial reference displacement */
- real rate; /* Rate of motion (nm/ps) */
- real k; /* force constant */
- real kB; /* force constant for state B */
+
+ /* Variables not present in mdp, but used at run time */
real wscale; /* scaling factor for the weights: sum w m/sum w w m */
real invtm; /* inverse total mass of the group: 1/wscale sum w m */
dvec x; /* center of mass before update */
dvec xp; /* center of mass after update before constraining */
+} t_pull_group;
+
+typedef struct {
+ int group[2]; /* The pull groups, index in group in t_pull */
+ rvec origin; /* The origin for the absolute reference */
+ rvec vec; /* The pull vector, direction or position */
+ real init; /* Initial reference displacement */
+ real rate; /* Rate of motion (nm/ps) */
+ real k; /* force constant */
+ real kB; /* force constant for state B */
+
+ /* Variables not present in mdp, but used at run time */
dvec dr; /* The distance from the reference group */
double f_scal; /* Scalar force for directional pulling */
dvec f; /* force due to the pulling/constraining */
-} t_pullgrp;
+} t_pull_coord;
typedef struct {
int eSimTempScale; /* simulated temperature scaling; linear or exponential */
valid value if positive) */
int init_fep_state; /* the initial number of the state */
double delta_lambda; /* change of lambda per time step (fraction of (0.1) */
- gmx_bool bPrintEnergy; /* Whether to print the energy in the dhdl */
+ int edHdLPrintEnergy; /* print no, total or potential energies in dhdl */
int n_lambda; /* The number of foreign lambda points */
double **all_lambda; /* The array of all lambda values */
int lambda_neighbors; /* The number of neighboring lambda states to
real wl_ratio; /* ratio between largest and smallest number for freezing the weights */
real init_wl_delta; /* starting delta for wang-landau */
gmx_bool bWLoneovert; /* use one over t convergece for wang-landau when the delta get sufficiently small */
- gmx_bool bInit_weights; /* did we initialize the weights? */
+ gmx_bool bInit_weights; /* did we initialize the weights? TODO: REMOVE FOR 5.0, no longer needed with new logic */
real mc_temp; /* To override the main temperature, or define it if it's not defined */
real *init_lambda_weights; /* user-specified initial weights to start with */
} t_expanded;
typedef struct {
- int ngrp; /* number of groups */
+ int ngroup; /* number of pull groups */
+ int ncoord; /* number of pull coordinates */
int eGeom; /* pull geometry */
ivec dim; /* used to select components for constraint */
real cyl_r1; /* radius of cylinder for dynamic COM */
real cyl_r0; /* radius of cylinder including switch length */
real constr_tol; /* absolute tolerance for constraints in (nm) */
+ gmx_bool bPrintRef; /* Print coordinates of the first group in each coord */
int nstxout; /* Output frequency for pull x */
int nstfout; /* Output frequency for pull f */
int ePBC; /* the boundary conditions */
gmx_bool bRefAt; /* do we need reference atoms for a group COM ? */
int cosdim; /* dimension for cosine weighting, -1 if none */
gmx_bool bVirial; /* do we need to add the pull virial? */
- t_pullgrp *grp; /* groups to pull/restrain/etc/ */
- t_pullgrp *dyna; /* dynamic groups for use with local constraints */
- rvec *rbuf; /* COM calculation buffer */
- dvec *dbuf; /* COM calculation buffer */
- double *dbuf_cyl; /* cylinder ref. groups COM calculation buffer */
-
- FILE *out_x; /* output file for pull data */
- FILE *out_f; /* output file for pull data */
+ t_pull_group *group; /* groups to pull/restrain/etc/ */
+ t_pull_coord *coord; /* the pull coordinates */
+
+ /* Variables not present in mdp, but used at run time */
+ t_pull_group *dyna; /* dynamic groups for use with local constraints */
+ gmx_bool bSetPBCatoms; /* Do we need to set x_pbc for the groups? */
+
+ rvec *rbuf; /* COM calculation buffer */
+ dvec *dbuf; /* COM calculation buffer */
+ double *dbuf_cyl; /* cylinder ref. groups COM calculation buffer */
+
+ FILE *out_x; /* output file for pull data */
+ FILE *out_f; /* output file for pull data */
} t_pull;
gmx_enfrot_t enfrot; /* Stores non-inputrec enforced rotation data */
} t_rot;
+/* Abstract type for IMD only defined in IMD.c */
+typedef struct gmx_IMD *t_gmx_IMD;
+
+typedef struct {
+ int nat; /* Number of interactive atoms */
+ atom_id *ind; /* The global indices of the interactive atoms */
+ t_gmx_IMD setup; /* Stores non-inputrec IMD data */
+} t_IMD;
+
+/* Abstract types for position swapping only defined in swapcoords.c */
+typedef struct swap *gmx_swapcoords_t;
+
+typedef struct {
+ int nstswap; /* Every how many steps a swap is attempted? */
+ int nat; /* Number of atoms in the ion group */
+ int nat_split[2]; /* Number of atoms in the split group */
+ int nat_sol; /* Number of atoms in the solvent group */
+ atom_id *ind; /* The global ion group atoms numbers */
+ atom_id *ind_split[2]; /* Split groups for compartment partitioning */
+ atom_id *ind_sol; /* The global solvent group atom numbers */
+ gmx_bool massw_split[2]; /* Use mass-weighted positions in split group? */
+ real cyl0r, cyl1r; /* Split cylinders defined by radius, upper and */
+ real cyl0u, cyl1u; /* ... lower extension. The split cylinders de- */
+ real cyl0l, cyl1l; /* ... fine the channels and are each anchored */
+ /* ... in the center of the split group */
+ int nanions[eCompNR]; /* Requested number of anions and */
+ int nAverage; /* Coupling constant (nr of swap attempt steps) */
+ real threshold; /* Ion counts may deviate from the requested
+ values by +-threshold before a swap is done */
+ int ncations[eCompNR]; /* ... cations for both compartments */
+ gmx_swapcoords_t si_priv; /* swap private data accessible in
+ * swapcoords.c */
+} t_swapcoords;
+
typedef struct {
int type; /* type of AdResS simulation */
} t_adress;
typedef struct {
- int eI; /* Integration method */
- gmx_large_int_t nsteps; /* number of steps to be taken */
- int simulation_part; /* Used in checkpointing to separate chunks */
- gmx_large_int_t init_step; /* start at a stepcount >0 (used w. tpbconv) */
- int nstcalcenergy; /* frequency of energy calc. and T/P coupl. upd. */
- int cutoff_scheme; /* group or verlet cutoffs */
- int ns_type; /* which ns method should we use? */
- int nstlist; /* number of steps before pairlist is generated */
- int ndelta; /* number of cells per rlong */
- int nstcomm; /* number of steps after which center of mass */
- /* motion is removed */
- int comm_mode; /* Center of mass motion removal algorithm */
- int nstcheckpoint; /* checkpointing frequency */
- int nstlog; /* number of steps after which print to logfile */
- int nstxout; /* number of steps after which X is output */
- int nstvout; /* id. for V */
- int nstfout; /* id. for F */
- int nstenergy; /* number of steps after which energies printed */
- int nstxtcout; /* id. for compressed trj (.xtc) */
- double init_t; /* initial time (ps) */
- double delta_t; /* time step (ps) */
- real xtcprec; /* precision of xtc file */
- real fourier_spacing; /* requested fourier_spacing, when nk? not set */
- int nkx, nky, nkz; /* number of k vectors in each spatial dimension*/
- /* for fourier methods for long range electrost.*/
- int pme_order; /* interpolation order for PME */
- real ewald_rtol; /* Real space tolerance for Ewald, determines */
- /* the real/reciprocal space relative weight */
- int ewald_geometry; /* normal/3d ewald, or pseudo-2d LR corrections */
- real epsilon_surface; /* Epsilon for PME dipole correction */
- gmx_bool bOptFFT; /* optimize the fft plan at start */
- int ePBC; /* Type of periodic boundary conditions */
- int bPeriodicMols; /* Periodic molecules */
- gmx_bool bContinuation; /* Continuation run: starting state is correct */
- int etc; /* temperature coupling */
- int nsttcouple; /* interval in steps for temperature coupling */
- gmx_bool bPrintNHChains; /* whether to print nose-hoover chains */
- int epc; /* pressure coupling */
- int epct; /* pressure coupling type */
- int nstpcouple; /* interval in steps for pressure coupling */
- real tau_p; /* pressure coupling time (ps) */
- tensor ref_p; /* reference pressure (kJ/(mol nm^3)) */
- tensor compress; /* compressability ((mol nm^3)/kJ) */
- int refcoord_scaling; /* How to scale absolute reference coordinates */
- rvec posres_com; /* The COM of the posres atoms */
- rvec posres_comB; /* The B-state COM of the posres atoms */
- int andersen_seed; /* Random seed for Andersen thermostat (obsolete) */
- real verletbuf_drift; /* Max. drift (kJ/mol/ps/atom) for list buffer */
- real rlist; /* short range pairlist cut-off (nm) */
- real rlistlong; /* long range pairlist cut-off (nm) */
- int nstcalclr; /* Frequency of evaluating direct space long-range interactions */
- real rtpi; /* Radius for test particle insertion */
- int coulombtype; /* Type of electrostatics treatment */
- int coulomb_modifier; /* Modify the Coulomb interaction */
- real rcoulomb_switch; /* Coulomb switch range start (nm) */
- real rcoulomb; /* Coulomb cutoff (nm) */
- real epsilon_r; /* relative dielectric constant */
- real epsilon_rf; /* relative dielectric constant of the RF */
- int implicit_solvent; /* No (=explicit water), or GBSA solvent models */
- int gb_algorithm; /* Algorithm to use for calculation Born radii */
- int nstgbradii; /* Frequency of updating Generalized Born radii */
- real rgbradii; /* Cutoff for GB radii calculation */
- real gb_saltconc; /* Salt concentration (M) for GBSA models */
- real gb_epsilon_solvent; /* dielectric coeff. of implicit solvent */
- real gb_obc_alpha; /* 1st scaling factor for Bashford-Case GB */
- real gb_obc_beta; /* 2nd scaling factor for Bashford-Case GB */
- real gb_obc_gamma; /* 3rd scaling factor for Bashford-Case GB */
- real gb_dielectric_offset; /* Dielectric offset for Still/HCT/OBC */
- int sa_algorithm; /* Algorithm for SA part of GBSA */
- real sa_surface_tension; /* Energy factor for SA part of GBSA */
- int vdwtype; /* Type of Van der Waals treatment */
- int vdw_modifier; /* Modify the VdW interaction */
- real rvdw_switch; /* Van der Waals switch range start (nm) */
- real rvdw; /* Van der Waals cutoff (nm) */
- int eDispCorr; /* Perform Long range dispersion corrections */
- real tabext; /* Extension of the table beyond the cut-off, *
- * as well as the table length for 1-4 interac. */
- real shake_tol; /* tolerance for shake */
- int efep; /* free energy calculations */
- t_lambda *fepvals; /* Data for the FEP state */
- gmx_bool bSimTemp; /* Whether to do simulated tempering */
- t_simtemp *simtempvals; /* Variables for simulated tempering */
- gmx_bool bExpanded; /* Whether expanded ensembles are used */
- t_expanded *expandedvals; /* Expanded ensemble parameters */
- int eDisre; /* Type of distance restraining */
- real dr_fc; /* force constant for ta_disre */
- int eDisreWeighting; /* type of weighting of pairs in one restraints */
- gmx_bool bDisreMixed; /* Use comb of time averaged and instan. viol's */
- int nstdisreout; /* frequency of writing pair distances to enx */
- real dr_tau; /* time constant for memory function in disres */
- real orires_fc; /* force constant for orientational restraints */
- real orires_tau; /* time constant for memory function in orires */
- int nstorireout; /* frequency of writing tr(SD) to enx */
- real dihre_fc; /* force constant for dihedral restraints (obsolete) */
- real em_stepsize; /* The stepsize for updating */
- real em_tol; /* The tolerance */
- int niter; /* Number of iterations for convergence of */
- /* steepest descent in relax_shells */
- real fc_stepsize; /* Stepsize for directional minimization */
- /* in relax_shells */
- int nstcgsteep; /* number of steps after which a steepest */
- /* descents step is done while doing cg */
- int nbfgscorr; /* Number of corrections to the hessian to keep */
- int eConstrAlg; /* Type of constraint algorithm */
- int nProjOrder; /* Order of the LINCS Projection Algorithm */
- real LincsWarnAngle; /* If bond rotates more than %g degrees, warn */
- int nLincsIter; /* Number of iterations in the final Lincs step */
- gmx_bool bShakeSOR; /* Use successive overrelaxation for shake */
- real bd_fric; /* Friction coefficient for BD (amu/ps) */
- int ld_seed; /* Random seed for SD and BD */
- int nwall; /* The number of walls */
- int wall_type; /* The type of walls */
- real wall_r_linpot; /* The potentail is linear for r<=wall_r_linpot */
- int wall_atomtype[2]; /* The atom type for walls */
- real wall_density[2]; /* Number density for walls */
- real wall_ewald_zfac; /* Scaling factor for the box for Ewald */
- int ePull; /* Type of pulling: no, umbrella or constraint */
- t_pull *pull; /* The data for center of mass pulling */
- gmx_bool bRot; /* Calculate enforced rotation potential(s)? */
- t_rot *rot; /* The data for enforced rotation potentials */
- real cos_accel; /* Acceleration for viscosity calculation */
- tensor deform; /* Triclinic deformation velocities (nm/ps) */
- int userint1; /* User determined parameters */
+ int eI; /* Integration method */
+ gmx_int64_t nsteps; /* number of steps to be taken */
+ int simulation_part; /* Used in checkpointing to separate chunks */
+ gmx_int64_t init_step; /* start at a stepcount >0 (used w. convert-tpr) */
+ int nstcalcenergy; /* frequency of energy calc. and T/P coupl. upd. */
+ int cutoff_scheme; /* group or verlet cutoffs */
+ int ns_type; /* which ns method should we use? */
+ int nstlist; /* number of steps before pairlist is generated */
+ int ndelta; /* number of cells per rlong */
+ int nstcomm; /* number of steps after which center of mass */
+ /* motion is removed */
+ int comm_mode; /* Center of mass motion removal algorithm */
+ int nstlog; /* number of steps after which print to logfile */
+ int nstxout; /* number of steps after which X is output */
+ int nstvout; /* id. for V */
+ int nstfout; /* id. for F */
+ int nstenergy; /* number of steps after which energies printed */
+ int nstxout_compressed; /* id. for compressed trj (.xtc,.tng) */
+ double init_t; /* initial time (ps) */
+ double delta_t; /* time step (ps) */
+ real x_compression_precision; /* precision of x in compressed trajectory file */
+ real fourier_spacing; /* requested fourier_spacing, when nk? not set */
+ int nkx, nky, nkz; /* number of k vectors in each spatial dimension*/
+ /* for fourier methods for long range electrost.*/
+ int pme_order; /* interpolation order for PME */
+ real ewald_rtol; /* Real space tolerance for Ewald, determines */
+ /* the real/reciprocal space relative weight */
+ real ewald_rtol_lj; /* Real space tolerance for LJ-Ewald */
+ int ewald_geometry; /* normal/3d ewald, or pseudo-2d LR corrections */
+ real epsilon_surface; /* Epsilon for PME dipole correction */
+ int ljpme_combination_rule; /* Type of combination rule in LJ-PME */
+ int ePBC; /* Type of periodic boundary conditions */
+ int bPeriodicMols; /* Periodic molecules */
+ gmx_bool bContinuation; /* Continuation run: starting state is correct */
+ int etc; /* temperature coupling */
+ int nsttcouple; /* interval in steps for temperature coupling */
+ gmx_bool bPrintNHChains; /* whether to print nose-hoover chains */
+ int epc; /* pressure coupling */
+ int epct; /* pressure coupling type */
+ int nstpcouple; /* interval in steps for pressure coupling */
+ real tau_p; /* pressure coupling time (ps) */
+ tensor ref_p; /* reference pressure (kJ/(mol nm^3)) */
+ tensor compress; /* compressability ((mol nm^3)/kJ) */
+ int refcoord_scaling; /* How to scale absolute reference coordinates */
+ rvec posres_com; /* The COM of the posres atoms */
+ rvec posres_comB; /* The B-state COM of the posres atoms */
+ int andersen_seed; /* Random seed for Andersen thermostat (obsolete) */
+ real verletbuf_tol; /* Per atom pair energy drift tolerance (kJ/mol/ps/atom) for list buffer */
+ real rlist; /* short range pairlist cut-off (nm) */
+ real rlistlong; /* long range pairlist cut-off (nm) */
+ int nstcalclr; /* Frequency of evaluating direct space long-range interactions */
+ real rtpi; /* Radius for test particle insertion */
+ int coulombtype; /* Type of electrostatics treatment */
+ int coulomb_modifier; /* Modify the Coulomb interaction */
+ real rcoulomb_switch; /* Coulomb switch range start (nm) */
+ real rcoulomb; /* Coulomb cutoff (nm) */
+ real epsilon_r; /* relative dielectric constant */
+ real epsilon_rf; /* relative dielectric constant of the RF */
+ int implicit_solvent; /* No (=explicit water), or GBSA solvent models */
+ int gb_algorithm; /* Algorithm to use for calculation Born radii */
+ int nstgbradii; /* Frequency of updating Generalized Born radii */
+ real rgbradii; /* Cutoff for GB radii calculation */
+ real gb_saltconc; /* Salt concentration (M) for GBSA models */
+ real gb_epsilon_solvent; /* dielectric coeff. of implicit solvent */
+ real gb_obc_alpha; /* 1st scaling factor for Bashford-Case GB */
+ real gb_obc_beta; /* 2nd scaling factor for Bashford-Case GB */
+ real gb_obc_gamma; /* 3rd scaling factor for Bashford-Case GB */
+ real gb_dielectric_offset; /* Dielectric offset for Still/HCT/OBC */
+ int sa_algorithm; /* Algorithm for SA part of GBSA */
+ real sa_surface_tension; /* Energy factor for SA part of GBSA */
+ int vdwtype; /* Type of Van der Waals treatment */
+ int vdw_modifier; /* Modify the VdW interaction */
+ real rvdw_switch; /* Van der Waals switch range start (nm) */
+ real rvdw; /* Van der Waals cutoff (nm) */
+ int eDispCorr; /* Perform Long range dispersion corrections */
+ real tabext; /* Extension of the table beyond the cut-off, *
+ * as well as the table length for 1-4 interac. */
+ real shake_tol; /* tolerance for shake */
+ int efep; /* free energy calculations */
+ t_lambda *fepvals; /* Data for the FEP state */
+ gmx_bool bSimTemp; /* Whether to do simulated tempering */
+ t_simtemp *simtempvals; /* Variables for simulated tempering */
+ gmx_bool bExpanded; /* Whether expanded ensembles are used */
+ t_expanded *expandedvals; /* Expanded ensemble parameters */
+ int eDisre; /* Type of distance restraining */
+ real dr_fc; /* force constant for ta_disre */
+ int eDisreWeighting; /* type of weighting of pairs in one restraints */
+ gmx_bool bDisreMixed; /* Use comb of time averaged and instan. viol's */
+ int nstdisreout; /* frequency of writing pair distances to enx */
+ real dr_tau; /* time constant for memory function in disres */
+ real orires_fc; /* force constant for orientational restraints */
+ real orires_tau; /* time constant for memory function in orires */
+ int nstorireout; /* frequency of writing tr(SD) to enx */
+ real em_stepsize; /* The stepsize for updating */
+ real em_tol; /* The tolerance */
+ int niter; /* Number of iterations for convergence of */
+ /* steepest descent in relax_shells */
+ real fc_stepsize; /* Stepsize for directional minimization */
+ /* in relax_shells */
+ int nstcgsteep; /* number of steps after which a steepest */
+ /* descents step is done while doing cg */
+ int nbfgscorr; /* Number of corrections to the hessian to keep */
+ int eConstrAlg; /* Type of constraint algorithm */
+ int nProjOrder; /* Order of the LINCS Projection Algorithm */
+ real LincsWarnAngle; /* If bond rotates more than %g degrees, warn */
+ int nLincsIter; /* Number of iterations in the final Lincs step */
+ gmx_bool bShakeSOR; /* Use successive overrelaxation for shake */
+ real bd_fric; /* Friction coefficient for BD (amu/ps) */
+ gmx_int64_t ld_seed; /* Random seed for SD and BD */
+ int nwall; /* The number of walls */
+ int wall_type; /* The type of walls */
+ real wall_r_linpot; /* The potentail is linear for r<=wall_r_linpot */
+ int wall_atomtype[2]; /* The atom type for walls */
+ real wall_density[2]; /* Number density for walls */
+ real wall_ewald_zfac; /* Scaling factor for the box for Ewald */
+ int ePull; /* Type of pulling: no, umbrella or constraint */
+ t_pull *pull; /* The data for center of mass pulling */
+ gmx_bool bRot; /* Calculate enforced rotation potential(s)? */
+ t_rot *rot; /* The data for enforced rotation potentials */
+ int eSwapCoords; /* Do ion/water position exchanges (CompEL)? */
+ t_swapcoords *swap;
+ gmx_bool bIMD; /* Allow interactive MD sessions for this .tpr? */
+ t_IMD *imd; /* Interactive molecular dynamics */
+ real cos_accel; /* Acceleration for viscosity calculation */
+ tensor deform; /* Triclinic deformation velocities (nm/ps) */
+ int userint1; /* User determined parameters */
int userint2;
int userint3;
int userint4;
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff