2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
53 #include "extrae_user_events.h"
56 #include <boost/version.hpp>
58 /* This file is completely threadsafe - keep it that way! */
60 #include "gromacs/legacyheaders/macros.h"
61 #include "gromacs/legacyheaders/vec.h"
63 #include "gromacs/fft/fft.h"
64 #include "gromacs/fileio/futil.h"
65 #include "gromacs/fileio/strdb.h"
66 #include "gromacs/random/random.h"
67 #include "gromacs/utility/baseversion.h"
68 #include "gromacs/utility/cstringutil.h"
69 #include "gromacs/utility/exceptions.h"
70 #include "gromacs/utility/gmxassert.h"
71 #include "gromacs/utility/programcontext.h"
72 #include "gromacs/utility/smalloc.h"
74 #include "buildinfo.h"
76 static gmx_bool be_cool(void)
78 /* Yes, it is bad to check the environment variable every call,
79 * but we dont call this routine often, and it avoids using
80 * a mutex for locking the variable...
82 #ifdef GMX_COOL_QUOTES
83 return (getenv("GMX_NO_QUOTES") == NULL);
90 static void pukeit(const char *db, const char *defstring, char *retstring,
91 int retsize, int *cqnum)
98 if (be_cool() && ((fp = low_libopen(db, FALSE)) != NULL))
100 nhlp = fget_lines(fp, &help);
101 /* for libraries we can use the low-level close routines */
103 rng = gmx_rng_init(gmx_rng_make_seed());
104 *cqnum = static_cast<int>(nhlp*gmx_rng_uniform_real(rng));
105 gmx_rng_destroy(rng);
106 if (strlen(help[*cqnum]) >= STRLEN)
108 help[*cqnum][STRLEN-1] = '\0';
110 strncpy(retstring, help[*cqnum], retsize);
111 for (i = 0; (i < nhlp); i++)
120 strncpy(retstring, defstring, retsize);
124 void bromacs(char *retstring, int retsize)
128 pukeit("bromacs.dat",
129 "Groningen Machine for Chemical Simulation",
130 retstring, retsize, &dum);
133 void cool_quote(char *retstring, int retsize, int *cqnum)
148 /* protect audience from explicit lyrics */
149 snew(tmpstr, retsize+1);
150 pukeit("gurgle.dat", "Thanx for Using GROMACS - Have a Nice Day",
151 tmpstr, retsize-2, p);
153 if ((ptr = strchr(tmpstr, '_')) != NULL)
157 sprintf(retstring, "\"%s\" %s", tmpstr, ptr);
161 strcpy(retstring, tmpstr);
166 static void printCopyright(FILE *fp)
168 static const char * const Contributors[] = {
171 "Herman J.C. Berendsen",
178 "Christoph Junghans",
194 "Christian Wennberg",
197 static const char * const CopyrightText[] = {
198 "Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
199 "Copyright (c) 2001-2014, The GROMACS development team at",
200 "Uppsala University, Stockholm University and",
201 "the Royal Institute of Technology, Sweden.",
202 "check out http://www.gromacs.org for more information."
204 static const char * const LicenseText[] = {
205 "GROMACS is free software; you can redistribute it and/or modify it",
206 "under the terms of the GNU Lesser General Public License",
207 "as published by the Free Software Foundation; either version 2.1",
208 "of the License, or (at your option) any later version."
211 #define NCONTRIBUTORS (int)asize(Contributors)
212 #define NCR (int)asize(CopyrightText)
214 // FAH has an exception permission from LGPL to allow digital signatures in Gromacs.
218 #define NLICENSE (int)asize(LicenseText)
221 fprintf(fp, "GROMACS is written by:\n");
222 for (int i = 0; i < NCONTRIBUTORS; )
224 for (int j = 0; j < 4 && i < NCONTRIBUTORS; ++j, ++i)
226 fprintf(fp, "%-18s ", Contributors[i]);
230 fprintf(fp, "and the project leaders:\n");
231 fprintf(fp, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n");
233 for (int i = 0; i < NCR; ++i)
235 fprintf(fp, "%s\n", CopyrightText[i]);
238 for (int i = 0; i < NLICENSE; ++i)
240 fprintf(fp, "%s\n", LicenseText[i]);
245 void gmx_thanx(FILE *fp)
250 /* protect the audience from suggestive discussions */
251 cool_quote(cq, 1023, &cqnum);
255 fprintf(fp, "\ngcq#%d: %s\n\n", cqnum, cq);
259 fprintf(fp, "\n%s\n\n", cq);
272 void please_cite(FILE *fp, const char *key)
274 static const t_citerec citedb[] = {
276 "M. P. Allen and D. J. Tildesley",
277 "Computer simulation of liquids",
278 "Oxford Science Publications",
281 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
282 "GROMACS: A message-passing parallel molecular dynamics implementation",
286 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
287 "Molecular dynamics with coupling to an external bath",
289 81, 1984, "3684-3690" },
291 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
292 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
294 23, 1977, "327-341" },
296 "S. Miyamoto and P. A. Kollman",
297 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
299 13, 1992, "952-962" },
301 "D. T. Cromer & J. B. Mann",
302 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
306 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
307 "Algorithms for Constrained Molecular Dynamics",
309 16, 1995, "1192-1209" },
311 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
312 "A smooth particle mesh Ewald method",
314 103, 1995, "8577-8592" },
316 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
317 "Time-dependent distance restraints in molecular dynamics simulations",
319 157, 1989, "289-294" },
321 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
322 "Generalized reaction field method for molecular dynamics simulations",
324 102, 1995, "5451-5459" },
326 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
327 "LINCS: A Linear Constraint Solver for molecular simulations",
329 18, 1997, "1463-1472" },
332 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
333 "J. Chem. Theory Comput.",
334 4, 2008, "116-122" },
336 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
337 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
338 "J. Chem. Theory Comput.",
339 4, 2008, "435-447" },
341 "J. S. Hub, B. L. de Groot and D. van der Spoel",
342 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
343 "J. Chem. Theory Comput.",
344 6, 2010, "3713-3720"},
346 "Y. In-Chul and M. L. Berkowitz",
347 "Ewald summation for systems with slab geometry",
349 111, 1999, "3155-3162" },
351 "B. L. de Groot and D. M. F. van Aalten and R. M. Scheek and A. Amadei and G. Vriend and H. J. C. Berendsen",
352 "Prediction of Protein Conformational Freedom From Distance Constrains",
354 29, 1997, "240-251" },
356 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
357 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
359 108, 1998, "10220-10230" },
361 "D. S. Wishart and A. M. Nip",
362 "Protein Chemical Shift Analysis: A Practical Guide",
363 "Biochem. Cell Biol.",
364 76, 1998, "153-163" },
366 "V. N. Maiorov and G. M. Crippen",
367 "Size-Independent Comparison of Protein Three-Dimensional Structures",
368 "PROTEINS: Struct. Funct. Gen.",
369 22, 1995, "273-283" },
371 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
372 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
374 20, 1999, "786-798" },
376 "Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David van der Spoel and Luciano T. Costa",
377 "Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View",
378 "Environ. Sci. Technol.",
379 47, 2013, "7421-7429" },
381 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
382 "Auger Electron Cascades in Water and Ice",
384 299, 2004, "277-283" },
386 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
387 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
388 "Phys. Chem. Chem. Phys.",
389 13, 2011, "169-181" },
391 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
392 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
393 "J. Chem. Theo. Comp.",
396 "E. Lindahl and B. Hess and D. van der Spoel",
397 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
399 7, 2001, "306-317" },
401 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
402 "Solvation model based on weighted solvent accessible surface area",
404 105, 2001, "5055-5067" },
406 "D. Eisenberg and A. D. McLachlan",
407 "Solvation energy in protein folding and binding",
409 319, 1986, "199-203" },
412 "van der Waals Volumes and Radii",
414 68, 1964, "441-451" },
416 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
417 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
419 16, 1995, "273-284" },
421 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
422 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
424 116, 2002, "9602-9610" },
426 "Csaba Hetenyi and David van der Spoel",
427 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
429 11, 2002, "1729-1737" },
431 "B. Hess and R.M. Scheek",
432 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
434 164, 2003, "19-27" },
436 "A. K. Rappe and W. A. Goddard III",
437 "Charge Equillibration for Molecular Dynamics Simulations",
439 95, 1991, "3358-3363" },
441 "Y. Mu, P. H. Nguyen and G. Stock",
442 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
443 "Prot. Struct. Funct. Bioinf.",
446 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
447 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
449 335, 2001, "435-439" },
451 "K. Hukushima and K. Nemoto",
452 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
453 "J. Phys. Soc. Jpn.",
454 65, 1996, "1604-1608" },
457 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
459 72, 1980, "6035-6043" },
461 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
462 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
464 106, 2002, "7887-7894" },
466 "Q. Y. Yang and K. A. Sharp",
467 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
468 "J. Chem. Theory Comput.",
469 2, 2006, "1152-1167" },
471 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
472 "GROMACS: Fast, Flexible and Free",
474 26, 2005, "1701-1719" },
476 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
477 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
479 110, 2006, "4393-4398" },
481 "D. van der Spoel and M. M. Seibert",
482 "Protein folding kinetics and thermodynamics from atomistic simulations",
483 "Phys. Rev. Letters",
484 96, 2006, "238102" },
487 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
489 49, 1994, "359-366" },
491 "G. Bussi, D. Donadio and M. Parrinello",
492 "Canonical sampling through velocity rescaling",
494 126, 2007, "014101" },
496 "J. S. Hub and B. L. de Groot",
497 "Does CO2 permeate through Aquaporin-1?",
499 91, 2006, "842-848" },
501 "J. S. Hub and B. L. de Groot",
502 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
504 105, 2008, "1198-1203" },
506 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
507 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
509 30, 2009, "864-872" },
511 "O. Engin, A. Villa, M. Sayar and B. Hess",
512 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
514 114, 2010, "11093" },
516 "S. Fritsch, C. Junghans and K. Kremer",
517 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
518 "J. Chem. Theo. Comp.",
521 "C. Junghans and S. Poblete",
522 "A reference implementation of the adaptive resolution scheme in ESPResSo",
526 "H. Wang, F. Dommert, C.Holm",
527 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
529 133, 2010, "034117" },
531 "Y. Sugita, Y. Okamoto",
532 "Replica-exchange molecular dynamics method for protein folding",
534 314, 1999, "141-151" },
536 "C. Kutzner and J. Czub and H. Grubmuller",
537 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
538 "J. Chem. Theory Comput.",
539 7, 2011, "1381-1393" },
541 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
542 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
546 "R. W. Hockney and J. W. Eastwood",
547 "Computer simulation using particles",
551 "V. Ballenegger, J.J. Cerda, and C. Holm",
552 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
553 "J. Chem. Theory Comput.",
554 8, 2012, "936-947" },
556 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
557 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
558 "Journal of Physics: Conference Series",
559 340, 2012, "012094" },
561 "C. Kutzner, H. Grubmuller, B. L. de Groot, and U. Zachariae",
562 "Computational Electrophysiology: The Molecular Dynamics of Ion Channel Permeation and Selectivity in Atomistic Detail",
564 101, 2011, "809-817"},
566 "M. Lundborg, R. Apostolov, D. Spangberg, A. Gardenas, D. van der Spoel and E. Lindahl",
567 "An efficient and extensible format, library, and API for binary trajectory data from molecular simulations",
569 35, 2014, "260-269"},
571 "N. Goga and A. J. Rzepiela and A. H. de Vries and S. J. Marrink and H. J. C. Berendsen",
572 "Efficient Algorithms for Langevin and DPD Dynamics",
573 "J. Chem. Theory Comput.",
574 8, 2012, "3637--3649"}
576 #define NSTR (int)asize(citedb)
581 #define LINE_WIDTH 79
588 for (index = 0; (index < NSTR) && (strcmp(citedb[index].key, key) != 0); index++)
593 fprintf(fp, "\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
596 /* Insert newlines */
597 author = wrap_lines(citedb[index].author, LINE_WIDTH, 0, FALSE);
598 title = wrap_lines(citedb[index].title, LINE_WIDTH, 0, FALSE);
599 fprintf(fp, "%s\n%s\n%s %d (%d) pp. %s\n",
600 author, title, citedb[index].journal,
601 citedb[index].volume, citedb[index].year,
602 citedb[index].pages);
608 fprintf(fp, "Entry %s not found in citation database\n", key);
610 fprintf(fp, "-------- -------- --- Thank You --- -------- --------\n\n");
614 const char *GromacsVersion()
616 return gmx_version();
619 const char *ShortProgram(void)
623 // TODO: Use the display name once it doesn't break anything.
624 return gmx::getProgramContext().programName();
626 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
629 const char *Program(void)
633 return gmx::getProgramContext().fullBinaryPath();
635 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
639 extern void gmx_print_version_info_gpu(FILE *fp);
641 static void gmx_print_version_info(FILE *fp)
643 fprintf(fp, "Gromacs version: %s\n", gmx_version());
644 const char *const git_hash = gmx_version_git_full_hash();
645 if (git_hash[0] != '\0')
647 fprintf(fp, "GIT SHA1 hash: %s\n", git_hash);
649 const char *const base_hash = gmx_version_git_central_base_hash();
650 if (base_hash[0] != '\0')
652 fprintf(fp, "Branched from: %s\n", base_hash);
656 fprintf(fp, "Precision: double\n");
658 fprintf(fp, "Precision: single\n");
660 fprintf(fp, "Memory model: %u bit\n", (unsigned)(8*sizeof(void *)));
662 #ifdef GMX_THREAD_MPI
663 fprintf(fp, "MPI library: thread_mpi\n");
664 #elif defined(GMX_MPI)
665 fprintf(fp, "MPI library: MPI\n");
667 fprintf(fp, "MPI library: none\n");
670 fprintf(fp, "OpenMP support: enabled\n");
672 fprintf(fp, "OpenMP support: disabled\n");
675 fprintf(fp, "GPU support: enabled\n");
677 fprintf(fp, "GPU support: disabled\n");
679 /* A preprocessor trick to avoid duplicating logic from vec.h */
680 #define gmx_stringify2(x) #x
681 #define gmx_stringify(x) gmx_stringify2(x)
682 fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
684 fprintf(fp, "SIMD instructions: %s\n", GMX_SIMD_STRING);
686 fprintf(fp, "SIMD instructions: %s\n", "Intel MIC");
689 fprintf(fp, "FFT library: %s\n", gmx_fft_get_version_info());
691 fprintf(fp, "RDTSCP usage: enabled\n");
693 fprintf(fp, "RDTSCP usage: disabled\n");
696 fprintf(fp, "C++11 compilation: enabled\n");
698 fprintf(fp, "C++11 compilation: disabled\n");
701 fprintf(fp, "TNG support: enabled\n");
703 fprintf(fp, "TNG support: disabled\n");
706 unsigned major, minor, revision;
707 Extrae_get_version(&major, &minor, &revision);
708 fprintf(fp, "Tracing support: enabled. Using Extrae-%d.%d.%d\n", major, minor, revision);
710 fprintf(fp, "Tracing support: disabled\n");
714 fprintf(fp, "Built on: %s\n", BUILD_TIME);
715 fprintf(fp, "Built by: %s\n", BUILD_USER);
716 fprintf(fp, "Build OS/arch: %s\n", BUILD_HOST);
717 fprintf(fp, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR);
718 fprintf(fp, "Build CPU brand: %s\n", BUILD_CPU_BRAND);
719 fprintf(fp, "Build CPU family: %d Model: %d Stepping: %d\n",
720 BUILD_CPU_FAMILY, BUILD_CPU_MODEL, BUILD_CPU_STEPPING);
721 /* TODO: The below strings can be quite long, so it would be nice to wrap
722 * them. Can wait for later, as the master branch has ready code to do all
724 fprintf(fp, "Build CPU features: %s\n", BUILD_CPU_FEATURES);
725 fprintf(fp, "C compiler: %s\n", BUILD_C_COMPILER);
726 fprintf(fp, "C compiler flags: %s\n", BUILD_CFLAGS);
727 fprintf(fp, "C++ compiler: %s\n", BUILD_CXX_COMPILER);
728 fprintf(fp, "C++ compiler flags: %s\n", BUILD_CXXFLAGS);
730 /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
731 fprintf(fp, "Linked with Intel MKL version %d.%d.%d.\n",
732 __INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__);
734 #ifdef GMX_EXTERNAL_BOOST
735 const bool bExternalBoost = true;
737 const bool bExternalBoost = false;
739 fprintf(fp, "Boost version: %d.%d.%d%s\n", BOOST_VERSION / 100000,
740 BOOST_VERSION / 100 % 1000, BOOST_VERSION % 100,
741 bExternalBoost ? " (external)" : " (internal)");
743 gmx_print_version_info_gpu(fp);
748 void gmx_is_double_precision()
750 /* allow precision detection */
753 void gmx_is_single_precision()
755 /* allow precision detection */
762 BinaryInformationSettings::BinaryInformationSettings()
763 : bExtendedInfo_(false), bCopyright_(false),
764 bGeneratedByHeader_(false), prefix_(""), suffix_("")
768 void printBinaryInformation(FILE *fp,
769 const ProgramContextInterface &programContext)
771 printBinaryInformation(fp, programContext, BinaryInformationSettings());
774 void printBinaryInformation(FILE *fp,
775 const ProgramContextInterface &programContext,
776 const BinaryInformationSettings &settings)
778 const char *prefix = settings.prefix_;
779 const char *suffix = settings.suffix_;
780 const char *precisionString = "";
782 precisionString = " (double precision)";
784 const char *const name = programContext.displayName();
785 if (settings.bGeneratedByHeader_)
787 fprintf(fp, "%sCreated by:%s\n", prefix, suffix);
789 if (settings.bCopyright_)
791 GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
792 "Prefix/suffix not supported with copyright");
793 // This line is printed again after the copyright notice to make it
794 // appear together with all the other information, so that it is not
795 // necessary to read stuff above the copyright notice.
796 // The line above the copyright notice puts the copyright notice is
798 // TODO: It would be nice to know here whether we are really running a
799 // Gromacs binary or some other binary that is calling Gromacs; we
800 // could then print "%s is part of GROMACS" or some alternative text.
801 fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name,
802 gmx_version(), precisionString, suffix);
807 fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name,
808 gmx_version(), precisionString, suffix);
809 const char *const binaryPath = programContext.fullBinaryPath();
810 if (binaryPath != NULL && binaryPath[0] != '\0')
812 fprintf(fp, "%sExecutable: %s%s\n", prefix, binaryPath, suffix);
814 const char *const libraryPath = programContext.defaultLibraryDataPath();
815 if (libraryPath != NULL && libraryPath[0] != '\0')
817 fprintf(fp, "%sLibrary dir: %s%s\n", prefix, libraryPath, suffix);
819 const char *const commandLine = programContext.commandLine();
820 if (commandLine != NULL && commandLine[0] != '\0')
822 fprintf(fp, "%sCommand line:%s\n%s %s%s\n",
823 prefix, suffix, prefix, commandLine, suffix);
825 if (settings.bExtendedInfo_)
827 GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
828 "Prefix/suffix not supported with extended info");
830 gmx_print_version_info(fp);