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.
52 #include <boost/version.hpp>
54 /* This file is completely threadsafe - keep it that way! */
56 #include "gromacs/legacyheaders/macros.h"
57 #include "gromacs/random/random.h"
58 #include "gromacs/legacyheaders/smalloc.h"
59 #include "gromacs/legacyheaders/string2.h"
60 #include "gromacs/legacyheaders/vec.h"
62 #include "gromacs/fft/fft.h"
63 #include "gromacs/fileio/futil.h"
64 #include "gromacs/fileio/strdb.h"
65 #include "gromacs/utility/exceptions.h"
66 #include "gromacs/utility/gmxassert.h"
67 #include "gromacs/utility/programcontext.h"
69 #include "buildinfo.h"
71 static gmx_bool be_cool(void)
73 /* Yes, it is bad to check the environment variable every call,
74 * but we dont call this routine often, and it avoids using
75 * a mutex for locking the variable...
77 #ifdef GMX_COOL_QUOTES
78 return (getenv("GMX_NO_QUOTES") == NULL);
85 static void pukeit(const char *db, const char *defstring, char *retstring,
86 int retsize, int *cqnum)
93 if (be_cool() && ((fp = low_libopen(db, FALSE)) != NULL))
95 nhlp = fget_lines(fp, &help);
96 /* for libraries we can use the low-level close routines */
98 rng = gmx_rng_init(gmx_rng_make_seed());
99 *cqnum = static_cast<int>(nhlp*gmx_rng_uniform_real(rng));
100 gmx_rng_destroy(rng);
101 if (strlen(help[*cqnum]) >= STRLEN)
103 help[*cqnum][STRLEN-1] = '\0';
105 strncpy(retstring, help[*cqnum], retsize);
106 for (i = 0; (i < nhlp); i++)
115 strncpy(retstring, defstring, retsize);
119 void bromacs(char *retstring, int retsize)
123 pukeit("bromacs.dat",
124 "Groningen Machine for Chemical Simulation",
125 retstring, retsize, &dum);
128 void cool_quote(char *retstring, int retsize, int *cqnum)
143 /* protect audience from explicit lyrics */
144 snew(tmpstr, retsize+1);
145 pukeit("gurgle.dat", "Thanx for Using GROMACS - Have a Nice Day",
146 tmpstr, retsize-2, p);
148 if ((ptr = strchr(tmpstr, '_')) != NULL)
152 sprintf(retstring, "\"%s\" %s", tmpstr, ptr);
156 strcpy(retstring, tmpstr);
161 static void printCopyright(FILE *fp)
163 static const char * const Contributors[] = {
166 "Herman J.C. Berendsen",
173 "Christoph Junghans",
189 "Christian Wennberg",
192 static const char * const CopyrightText[] = {
193 "Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
194 "Copyright (c) 2001-2014, The GROMACS development team at",
195 "Uppsala University, Stockholm University and",
196 "the Royal Institute of Technology, Sweden.",
197 "check out http://www.gromacs.org for more information."
199 static const char * const LicenseText[] = {
200 "GROMACS is free software; you can redistribute it and/or modify it",
201 "under the terms of the GNU Lesser General Public License",
202 "as published by the Free Software Foundation; either version 2.1",
203 "of the License, or (at your option) any later version."
206 #define NCONTRIBUTORS (int)asize(Contributors)
207 #define NCR (int)asize(CopyrightText)
209 // FAH has an exception permission from LGPL to allow digital signatures in Gromacs.
213 #define NLICENSE (int)asize(LicenseText)
216 fprintf(fp, "GROMACS is written by:\n");
217 for (int i = 0; i < NCONTRIBUTORS; )
219 for (int j = 0; j < 4 && i < NCONTRIBUTORS; ++j, ++i)
221 fprintf(fp, "%-18s ", Contributors[i]);
225 fprintf(fp, "and the project leaders:\n");
226 fprintf(fp, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n");
228 for (int i = 0; i < NCR; ++i)
230 fprintf(fp, "%s\n", CopyrightText[i]);
233 for (int i = 0; i < NLICENSE; ++i)
235 fprintf(fp, "%s\n", LicenseText[i]);
240 void gmx_thanx(FILE *fp)
245 /* protect the audience from suggestive discussions */
246 cool_quote(cq, 1023, &cqnum);
250 fprintf(fp, "\ngcq#%d: %s\n\n", cqnum, cq);
254 fprintf(fp, "\n%s\n\n", cq);
267 void please_cite(FILE *fp, const char *key)
269 static const t_citerec citedb[] = {
271 "M. P. Allen and D. J. Tildesley",
272 "Computer simulation of liquids",
273 "Oxford Science Publications",
276 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
277 "GROMACS: A message-passing parallel molecular dynamics implementation",
281 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
282 "Molecular dynamics with coupling to an external bath",
284 81, 1984, "3684-3690" },
286 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
287 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
289 23, 1977, "327-341" },
291 "S. Miyamoto and P. A. Kollman",
292 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
294 13, 1992, "952-962" },
296 "D. T. Cromer & J. B. Mann",
297 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
301 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
302 "Algorithms for Constrained Molecular Dynamics",
304 16, 1995, "1192-1209" },
306 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
307 "A smooth particle mesh Ewald method",
309 103, 1995, "8577-8592" },
311 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
312 "Time-dependent distance restraints in molecular dynamics simulations",
314 157, 1989, "289-294" },
316 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
317 "Generalized reaction field method for molecular dynamics simulations",
319 102, 1995, "5451-5459" },
321 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
322 "LINCS: A Linear Constraint Solver for molecular simulations",
324 18, 1997, "1463-1472" },
327 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
328 "J. Chem. Theory Comput.",
329 4, 2008, "116-122" },
331 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
332 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
333 "J. Chem. Theory Comput.",
334 4, 2008, "435-447" },
336 "J. S. Hub, B. L. de Groot and D. van der Spoel",
337 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
338 "J. Chem. Theory Comput.",
339 6, 2010, "3713-3720"},
341 "Y. In-Chul and M. L. Berkowitz",
342 "Ewald summation for systems with slab geometry",
344 111, 1999, "3155-3162" },
346 "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",
347 "Prediction of Protein Conformational Freedom From Distance Constrains",
349 29, 1997, "240-251" },
351 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
352 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
354 108, 1998, "10220-10230" },
356 "D. S. Wishart and A. M. Nip",
357 "Protein Chemical Shift Analysis: A Practical Guide",
358 "Biochem. Cell Biol.",
359 76, 1998, "153-163" },
361 "V. N. Maiorov and G. M. Crippen",
362 "Size-Independent Comparison of Protein Three-Dimensional Structures",
363 "PROTEINS: Struct. Funct. Gen.",
364 22, 1995, "273-283" },
366 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
367 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
369 20, 1999, "786-798" },
371 "Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David van der Spoel and Luciano T. Costa",
372 "Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View",
373 "Environ. Sci. Technol.",
374 47, 2013, "7421-7429" },
376 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
377 "Auger Electron Cascades in Water and Ice",
379 299, 2004, "277-283" },
381 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
382 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
383 "Phys. Chem. Chem. Phys.",
384 13, 2011, "169-181" },
386 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
387 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
388 "J. Chem. Theo. Comp.",
391 "E. Lindahl and B. Hess and D. van der Spoel",
392 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
394 7, 2001, "306-317" },
396 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
397 "Solvation model based on weighted solvent accessible surface area",
399 105, 2001, "5055-5067" },
401 "D. Eisenberg and A. D. McLachlan",
402 "Solvation energy in protein folding and binding",
404 319, 1986, "199-203" },
407 "van der Waals Volumes and Radii",
409 68, 1964, "441-451" },
411 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
412 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
414 16, 1995, "273-284" },
416 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
417 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
419 116, 2002, "9602-9610" },
421 "Csaba Hetenyi and David van der Spoel",
422 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
424 11, 2002, "1729-1737" },
426 "B. Hess and R.M. Scheek",
427 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
429 164, 2003, "19-27" },
431 "A. K. Rappe and W. A. Goddard III",
432 "Charge Equillibration for Molecular Dynamics Simulations",
434 95, 1991, "3358-3363" },
436 "Y. Mu, P. H. Nguyen and G. Stock",
437 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
438 "Prot. Struct. Funct. Bioinf.",
441 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
442 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
444 335, 2001, "435-439" },
446 "K. Hukushima and K. Nemoto",
447 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
448 "J. Phys. Soc. Jpn.",
449 65, 1996, "1604-1608" },
452 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
454 72, 1980, "6035-6043" },
456 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
457 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
459 106, 2002, "7887-7894" },
461 "Q. Y. Yang and K. A. Sharp",
462 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
463 "J. Chem. Theory Comput.",
464 2, 2006, "1152-1167" },
466 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
467 "GROMACS: Fast, Flexible and Free",
469 26, 2005, "1701-1719" },
471 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
472 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
474 110, 2006, "4393-4398" },
476 "D. van der Spoel and M. M. Seibert",
477 "Protein folding kinetics and thermodynamics from atomistic simulations",
478 "Phys. Rev. Letters",
479 96, 2006, "238102" },
482 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
484 49, 1994, "359-366" },
486 "G. Bussi, D. Donadio and M. Parrinello",
487 "Canonical sampling through velocity rescaling",
489 126, 2007, "014101" },
491 "J. S. Hub and B. L. de Groot",
492 "Does CO2 permeate through Aquaporin-1?",
494 91, 2006, "842-848" },
496 "J. S. Hub and B. L. de Groot",
497 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
499 105, 2008, "1198-1203" },
501 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
502 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
504 30, 2009, "864-872" },
506 "O. Engin, A. Villa, M. Sayar and B. Hess",
507 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
509 114, 2010, "11093" },
511 "S. Fritsch, C. Junghans and K. Kremer",
512 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
513 "J. Chem. Theo. Comp.",
516 "C. Junghans and S. Poblete",
517 "A reference implementation of the adaptive resolution scheme in ESPResSo",
521 "H. Wang, F. Dommert, C.Holm",
522 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
524 133, 2010, "034117" },
526 "Y. Sugita, Y. Okamoto",
527 "Replica-exchange molecular dynamics method for protein folding",
529 314, 1999, "141-151" },
531 "C. Kutzner and J. Czub and H. Grubmuller",
532 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
533 "J. Chem. Theory Comput.",
534 7, 2011, "1381-1393" },
536 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
537 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
541 "R. W. Hockney and J. W. Eastwood",
542 "Computer simulation using particles",
546 "V. Ballenegger, J.J. Cerda, and C. Holm",
547 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
548 "J. Chem. Theory Comput.",
549 8, 2012, "936-947" },
551 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
552 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
553 "Journal of Physics: Conference Series",
554 340, 2012, "012094" },
556 "C. Kutzner, H. Grubmuller, B. L. de Groot, and U. Zachariae",
557 "Computational Electrophysiology: The Molecular Dynamics of Ion Channel Permeation and Selectivity in Atomistic Detail",
559 101, 2011, "809-817"},
561 "M. Lundborg, R. Apostolov, D. Spangberg, A. Gardenas, D. van der Spoel and E. Lindahl",
562 "An efficient and extensible format, library, and API for binary trajectory data from molecular simulations",
566 #define NSTR (int)asize(citedb)
571 #define LINE_WIDTH 79
578 for (index = 0; (index < NSTR) && (strcmp(citedb[index].key, key) != 0); index++)
583 fprintf(fp, "\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
586 /* Insert newlines */
587 author = wrap_lines(citedb[index].author, LINE_WIDTH, 0, FALSE);
588 title = wrap_lines(citedb[index].title, LINE_WIDTH, 0, FALSE);
589 fprintf(fp, "%s\n%s\n%s %d (%d) pp. %s\n",
590 author, title, citedb[index].journal,
591 citedb[index].volume, citedb[index].year,
592 citedb[index].pages);
598 fprintf(fp, "Entry %s not found in citation database\n", key);
600 fprintf(fp, "-------- -------- --- Thank You --- -------- --------\n\n");
604 #ifdef GMX_GIT_VERSION_INFO
605 /* Version information generated at compile time. */
606 #include "gromacs/utility/gitversion.h"
608 /* Fall back to statically defined version. */
609 static const char _gmx_ver_string[] = "VERSION " VERSION;
612 const char *GromacsVersion()
614 return _gmx_ver_string;
617 const char *ShortProgram(void)
621 // TODO: Use the display name once it doesn't break anything.
622 return gmx::getProgramContext().programName();
624 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
627 const char *Program(void)
631 return gmx::getProgramContext().fullBinaryPath();
633 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
637 extern void gmx_print_version_info_gpu(FILE *fp);
639 static void gmx_print_version_info(FILE *fp)
641 fprintf(fp, "Gromacs version: %s\n", _gmx_ver_string);
642 #ifdef GMX_GIT_VERSION_INFO
643 fprintf(fp, "GIT SHA1 hash: %s\n", _gmx_full_git_hash);
644 /* Only print out the branch information if present.
645 * The generating script checks whether the branch point actually
646 * coincides with the hash reported above, and produces an empty string
648 if (_gmx_central_base_hash[0] != 0)
650 fprintf(fp, "Branched from: %s\n", _gmx_central_base_hash);
655 fprintf(fp, "Precision: double\n");
657 fprintf(fp, "Precision: single\n");
659 fprintf(fp, "Memory model: %u bit\n", (unsigned)(8*sizeof(void *)));
661 #ifdef GMX_THREAD_MPI
662 fprintf(fp, "MPI library: thread_mpi\n");
663 #elif defined(GMX_MPI)
664 fprintf(fp, "MPI library: MPI\n");
666 fprintf(fp, "MPI library: none\n");
669 fprintf(fp, "OpenMP support: enabled\n");
671 fprintf(fp, "OpenMP support: disabled\n");
674 fprintf(fp, "GPU support: enabled\n");
676 fprintf(fp, "GPU support: disabled\n");
678 /* A preprocessor trick to avoid duplicating logic from vec.h */
679 #define gmx_stringify2(x) #x
680 #define gmx_stringify(x) gmx_stringify2(x)
681 fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
683 fprintf(fp, "SIMD instructions: %s\n", GMX_SIMD_STRING);
685 fprintf(fp, "SIMD instructions: %s\n", "Intel MIC");
688 fprintf(fp, "FFT library: %s\n", gmx_fft_get_version_info());
690 fprintf(fp, "RDTSCP usage: enabled\n");
692 fprintf(fp, "RDTSCP usage: disabled\n");
695 fprintf(fp, "C++11 compilation: enabled\n");
697 fprintf(fp, "C++11 compilation: disabled\n");
700 fprintf(fp, "TNG support: enabled\n");
702 fprintf(fp, "TNG support: disabled\n");
705 fprintf(fp, "Built on: %s\n", BUILD_TIME);
706 fprintf(fp, "Built by: %s\n", BUILD_USER);
707 fprintf(fp, "Build OS/arch: %s\n", BUILD_HOST);
708 fprintf(fp, "Build CPU vendor: %s\n", BUILD_CPU_VENDOR);
709 fprintf(fp, "Build CPU brand: %s\n", BUILD_CPU_BRAND);
710 fprintf(fp, "Build CPU family: %d Model: %d Stepping: %d\n",
711 BUILD_CPU_FAMILY, BUILD_CPU_MODEL, BUILD_CPU_STEPPING);
712 /* TODO: The below strings can be quite long, so it would be nice to wrap
713 * them. Can wait for later, as the master branch has ready code to do all
715 fprintf(fp, "Build CPU features: %s\n", BUILD_CPU_FEATURES);
716 fprintf(fp, "C compiler: %s\n", BUILD_C_COMPILER);
717 fprintf(fp, "C compiler flags: %s\n", BUILD_CFLAGS);
718 fprintf(fp, "C++ compiler: %s\n", BUILD_CXX_COMPILER);
719 fprintf(fp, "C++ compiler flags: %s\n", BUILD_CXXFLAGS);
721 /* MKL might be used for LAPACK/BLAS even if FFTs use FFTW, so keep it separate */
722 fprintf(fp, "Linked with Intel MKL version %d.%d.%d.\n",
723 __INTEL_MKL__, __INTEL_MKL_MINOR__, __INTEL_MKL_UPDATE__);
725 #ifdef GMX_EXTERNAL_BOOST
726 const bool bExternalBoost = true;
728 const bool bExternalBoost = false;
730 fprintf(fp, "Boost version: %d.%d.%d%s\n", BOOST_VERSION / 100000,
731 BOOST_VERSION / 100 % 1000, BOOST_VERSION % 100,
732 bExternalBoost ? " (external)" : " (internal)");
734 gmx_print_version_info_gpu(fp);
739 void gmx_is_double_precision()
741 /* allow precision detection */
744 void gmx_is_single_precision()
746 /* allow precision detection */
753 BinaryInformationSettings::BinaryInformationSettings()
754 : bExtendedInfo_(false), bCopyright_(false),
755 bGeneratedByHeader_(false), prefix_(""), suffix_("")
759 void printBinaryInformation(FILE *fp,
760 const ProgramContextInterface &programContext)
762 printBinaryInformation(fp, programContext, BinaryInformationSettings());
765 void printBinaryInformation(FILE *fp,
766 const ProgramContextInterface &programContext,
767 const BinaryInformationSettings &settings)
769 const char *prefix = settings.prefix_;
770 const char *suffix = settings.suffix_;
771 const char *precisionString = "";
773 precisionString = " (double precision)";
775 const char *const name = programContext.displayName();
776 if (settings.bGeneratedByHeader_)
778 fprintf(fp, "%sCreated by:%s\n", prefix, suffix);
780 if (settings.bCopyright_)
782 GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
783 "Prefix/suffix not supported with copyright");
784 // This line is printed again after the copyright notice to make it
785 // appear together with all the other information, so that it is not
786 // necessary to read stuff above the copyright notice.
787 // The line above the copyright notice puts the copyright notice is
789 // TODO: It would be nice to know here whether we are really running a
790 // Gromacs binary or some other binary that is calling Gromacs; we
791 // could then print "%s is part of GROMACS" or some alternative text.
792 fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name,
793 GromacsVersion(), precisionString, suffix);
798 fprintf(fp, "%sGROMACS: %s, %s%s%s\n", prefix, name,
799 GromacsVersion(), precisionString, suffix);
800 const char *const binaryPath = programContext.fullBinaryPath();
801 if (binaryPath != NULL && binaryPath[0] != '\0')
803 fprintf(fp, "%sExecutable: %s%s\n", prefix, binaryPath, suffix);
805 const char *const libraryPath = programContext.defaultLibraryDataPath();
806 if (libraryPath != NULL && libraryPath[0] != '\0')
808 fprintf(fp, "%sLibrary dir: %s%s\n", prefix, libraryPath, suffix);
810 const char *const commandLine = programContext.commandLine();
811 if (commandLine != NULL && commandLine[0] != '\0')
813 fprintf(fp, "%sCommand line:%s\n%s %s%s\n",
814 prefix, suffix, prefix, commandLine, suffix);
816 if (settings.bExtendedInfo_)
818 GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
819 "Prefix/suffix not supported with extended info");
821 gmx_print_version_info(fp);