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) 2013,2014,2015, 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.
39 #include "gromacs/legacyheaders/copyrite.h"
52 #include <extrae_user_events.h>
54 #include <boost/version.hpp>
56 /* This file is completely threadsafe - keep it that way! */
58 #include "buildinfo.h"
59 #include "gromacs/fft/fft.h"
60 #include "gromacs/fileio/strdb.h"
61 #include "gromacs/legacyheaders/macros.h"
62 #include "gromacs/math/vec.h"
63 #include "gromacs/random/random.h"
64 #include "gromacs/utility/baseversion.h"
65 #include "gromacs/utility/cstringutil.h"
66 #include "gromacs/utility/exceptions.h"
67 #include "gromacs/utility/futil.h"
68 #include "gromacs/utility/gmxassert.h"
69 #include "gromacs/utility/programcontext.h"
70 #include "gromacs/utility/smalloc.h"
71 #include "gromacs/utility/stringutil.h"
73 static gmx_bool be_cool(void)
75 /* Yes, it is bad to check the environment variable every call,
76 * but we dont call this routine often, and it avoids using
77 * a mutex for locking the variable...
79 #ifdef GMX_COOL_QUOTES
80 return (getenv("GMX_NO_QUOTES") == NULL);
87 static void pukeit(const char *db, const char *defstring, char *retstring,
88 int retsize, int *cqnum)
95 if (be_cool() && ((fp = low_libopen(db, FALSE)) != NULL))
97 nhlp = fget_lines(fp, &help);
98 /* for libraries we can use the low-level close routines */
100 rng = gmx_rng_init(gmx_rng_make_seed());
101 *cqnum = static_cast<int>(nhlp*gmx_rng_uniform_real(rng));
102 gmx_rng_destroy(rng);
103 if (strlen(help[*cqnum]) >= STRLEN)
105 help[*cqnum][STRLEN-1] = '\0';
107 strncpy(retstring, help[*cqnum], retsize);
108 for (i = 0; (i < nhlp); i++)
117 strncpy(retstring, defstring, retsize);
121 void bromacs(char *retstring, int retsize)
125 pukeit("bromacs.dat",
126 "Groningen Machine for Chemical Simulation",
127 retstring, retsize, &dum);
130 void cool_quote(char *retstring, int retsize, int *cqnum)
145 /* protect audience from explicit lyrics */
146 snew(tmpstr, retsize+1);
147 pukeit("gurgle.dat", "Thanx for Using GROMACS - Have a Nice Day",
148 tmpstr, retsize-2, p);
150 if ((ptr = strchr(tmpstr, '_')) != NULL)
154 sprintf(retstring, "\"%s\" %s", tmpstr, ptr);
158 strcpy(retstring, tmpstr);
163 static void printCopyright(FILE *fp)
165 static const char * const Contributors[] = {
168 "Herman J.C. Berendsen",
175 "Christoph Junghans",
191 "Christian Wennberg",
194 static const char * const CopyrightText[] = {
195 "Copyright (c) 1991-2000, University of Groningen, The Netherlands.",
196 "Copyright (c) 2001-2015, The GROMACS development team at",
197 "Uppsala University, Stockholm University and",
198 "the Royal Institute of Technology, Sweden.",
199 "check out http://www.gromacs.org for more information."
201 static const char * const LicenseText[] = {
202 "GROMACS is free software; you can redistribute it and/or modify it",
203 "under the terms of the GNU Lesser General Public License",
204 "as published by the Free Software Foundation; either version 2.1",
205 "of the License, or (at your option) any later version."
208 #define NCONTRIBUTORS (int)asize(Contributors)
209 #define NCR (int)asize(CopyrightText)
211 // FAH has an exception permission from LGPL to allow digital signatures in Gromacs.
215 #define NLICENSE (int)asize(LicenseText)
218 fprintf(fp, "GROMACS is written by:\n");
219 for (int i = 0; i < NCONTRIBUTORS; )
221 for (int j = 0; j < 4 && i < NCONTRIBUTORS; ++j, ++i)
223 fprintf(fp, "%-18s ", Contributors[i]);
227 fprintf(fp, "and the project leaders:\n");
228 fprintf(fp, "Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel\n");
230 for (int i = 0; i < NCR; ++i)
232 fprintf(fp, "%s\n", CopyrightText[i]);
235 for (int i = 0; i < NLICENSE; ++i)
237 fprintf(fp, "%s\n", LicenseText[i]);
242 void gmx_thanx(FILE *fp)
247 /* protect the audience from suggestive discussions */
248 cool_quote(cq, 1023, &cqnum);
252 fprintf(fp, "\ngcq#%d: %s\n\n", cqnum, cq);
256 fprintf(fp, "\n%s\n\n", cq);
269 void please_cite(FILE *fp, const char *key)
271 static const t_citerec citedb[] = {
273 "M. P. Allen and D. J. Tildesley",
274 "Computer simulation of liquids",
275 "Oxford Science Publications",
278 "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
279 "GROMACS: A message-passing parallel molecular dynamics implementation",
283 "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
284 "Molecular dynamics with coupling to an external bath",
286 81, 1984, "3684-3690" },
288 "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
289 "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
291 23, 1977, "327-341" },
293 "S. Miyamoto and P. A. Kollman",
294 "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
296 13, 1992, "952-962" },
298 "D. T. Cromer & J. B. Mann",
299 "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
303 "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
304 "Algorithms for Constrained Molecular Dynamics",
306 16, 1995, "1192-1209" },
308 "U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
309 "A smooth particle mesh Ewald method",
311 103, 1995, "8577-8592" },
313 "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
314 "Time-dependent distance restraints in molecular dynamics simulations",
316 157, 1989, "289-294" },
318 "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
319 "Generalized reaction field method for molecular dynamics simulations",
321 102, 1995, "5451-5459" },
323 "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
324 "LINCS: A Linear Constraint Solver for molecular simulations",
326 18, 1997, "1463-1472" },
329 "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
330 "J. Chem. Theory Comput.",
331 4, 2008, "116-122" },
333 "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
334 "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
335 "J. Chem. Theory Comput.",
336 4, 2008, "435-447" },
338 "J. S. Hub, B. L. de Groot and D. van der Spoel",
339 "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
340 "J. Chem. Theory Comput.",
341 6, 2010, "3713-3720"},
343 "Y. In-Chul and M. L. Berkowitz",
344 "Ewald summation for systems with slab geometry",
346 111, 1999, "3155-3162" },
348 "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",
349 "Prediction of Protein Conformational Freedom From Distance Constrains",
351 29, 1997, "240-251" },
353 "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
354 "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
356 108, 1998, "10220-10230" },
358 "D. S. Wishart and A. M. Nip",
359 "Protein Chemical Shift Analysis: A Practical Guide",
360 "Biochem. Cell Biol.",
361 76, 1998, "153-163" },
363 "V. N. Maiorov and G. M. Crippen",
364 "Size-Independent Comparison of Protein Three-Dimensional Structures",
365 "PROTEINS: Struct. Funct. Gen.",
366 22, 1995, "273-283" },
368 "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
369 "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
371 20, 1999, "786-798" },
373 "Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David van der Spoel and Luciano T. Costa",
374 "Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View",
375 "Environ. Sci. Technol.",
376 47, 2013, "7421-7429" },
378 "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
379 "Auger Electron Cascades in Water and Ice",
381 299, 2004, "277-283" },
383 "T. A. Pascal and S. T. Lin and W. A. Goddard III",
384 "Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics",
385 "Phys. Chem. Chem. Phys.",
386 13, 2011, "169-181" },
388 "C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van der Spoel",
389 "Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant",
390 "J. Chem. Theo. Comp.",
393 "E. Lindahl and B. Hess and D. van der Spoel",
394 "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
396 7, 2001, "306-317" },
398 "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
399 "Solvation model based on weighted solvent accessible surface area",
401 105, 2001, "5055-5067" },
403 "D. Eisenberg and A. D. McLachlan",
404 "Solvation energy in protein folding and binding",
406 319, 1986, "199-203" },
409 "van der Waals Volumes and Radii",
411 68, 1964, "441-451" },
413 "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
414 "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
416 16, 1995, "273-284" },
418 "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
419 "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
421 116, 2002, "9602-9610" },
423 "Csaba Hetenyi and David van der Spoel",
424 "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
426 11, 2002, "1729-1737" },
428 "B. Hess and R.M. Scheek",
429 "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
431 164, 2003, "19-27" },
433 "A. K. Rappe and W. A. Goddard III",
434 "Charge Equillibration for Molecular Dynamics Simulations",
436 95, 1991, "3358-3363" },
438 "Y. Mu, P. H. Nguyen and G. Stock",
439 "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
440 "Prot. Struct. Funct. Bioinf.",
443 "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
444 "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
446 335, 2001, "435-439" },
448 "K. Hukushima and K. Nemoto",
449 "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
450 "J. Phys. Soc. Jpn.",
451 65, 1996, "1604-1608" },
454 "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
456 72, 1980, "6035-6043" },
458 "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
459 "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
461 106, 2002, "7887-7894" },
463 "Q. Y. Yang and K. A. Sharp",
464 "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
465 "J. Chem. Theory Comput.",
466 2, 2006, "1152-1167" },
468 "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
469 "GROMACS: Fast, Flexible and Free",
471 26, 2005, "1701-1719" },
473 "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
474 "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
476 110, 2006, "4393-4398" },
478 "D. van der Spoel and M. M. Seibert",
479 "Protein folding kinetics and thermodynamics from atomistic simulations",
480 "Phys. Rev. Letters",
481 96, 2006, "238102" },
484 "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
486 49, 1994, "359-366" },
488 "G. Bussi, D. Donadio and M. Parrinello",
489 "Canonical sampling through velocity rescaling",
491 126, 2007, "014101" },
493 "J. S. Hub and B. L. de Groot",
494 "Does CO2 permeate through Aquaporin-1?",
496 91, 2006, "842-848" },
498 "J. S. Hub and B. L. de Groot",
499 "Mechanism of selectivity in aquaporins and aquaglyceroporins",
501 105, 2008, "1198-1203" },
503 "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
504 "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
506 30, 2009, "864-872" },
508 "O. Engin, A. Villa, M. Sayar and B. Hess",
509 "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
511 114, 2010, "11093" },
513 "S. Fritsch, C. Junghans and K. Kremer",
514 "Adaptive molecular simulation study on structure formation of toluene around C60 using Gromacs",
515 "J. Chem. Theo. Comp.",
518 "C. Junghans and S. Poblete",
519 "A reference implementation of the adaptive resolution scheme in ESPResSo",
523 "H. Wang, F. Dommert, C.Holm",
524 "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
526 133, 2010, "034117" },
528 "Y. Sugita, Y. Okamoto",
529 "Replica-exchange molecular dynamics method for protein folding",
531 314, 1999, "141-151" },
533 "C. Kutzner and J. Czub and H. Grubmuller",
534 "Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS",
535 "J. Chem. Theory Comput.",
536 7, 2011, "1381-1393" },
538 "M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
539 "Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach",
543 "R. W. Hockney and J. W. Eastwood",
544 "Computer simulation using particles",
548 "V. Ballenegger, J.J. Cerda, and C. Holm",
549 "How to Convert SPME to P3M: Influence Functions and Error Estimates",
550 "J. Chem. Theory Comput.",
551 8, 2012, "936-947" },
553 "Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
554 "Correlated motion of protein subdomains and large-scale conformational flexibility of RecA protein filament",
555 "Journal of Physics: Conference Series",
556 340, 2012, "012094" },
558 "C. Kutzner, H. Grubmuller, B. L. de Groot, and U. Zachariae",
559 "Computational Electrophysiology: The Molecular Dynamics of Ion Channel Permeation and Selectivity in Atomistic Detail",
561 101, 2011, "809-817"},
563 "M. Lundborg, R. Apostolov, D. Spangberg, A. Gardenas, D. van der Spoel and E. Lindahl",
564 "An efficient and extensible format, library, and API for binary trajectory data from molecular simulations",
566 35, 2014, "260-269"},
568 "N. Goga and A. J. Rzepiela and A. H. de Vries and S. J. Marrink and H. J. C. Berendsen",
569 "Efficient Algorithms for Langevin and DPD Dynamics",
570 "J. Chem. Theory Comput.",
571 8, 2012, "3637--3649"}
573 #define NSTR (int)asize(citedb)
578 #define LINE_WIDTH 79
585 for (index = 0; (index < NSTR) && (strcmp(citedb[index].key, key) != 0); index++)
590 fprintf(fp, "\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
593 /* Insert newlines */
594 author = wrap_lines(citedb[index].author, LINE_WIDTH, 0, FALSE);
595 title = wrap_lines(citedb[index].title, LINE_WIDTH, 0, FALSE);
596 fprintf(fp, "%s\n%s\n%s %d (%d) pp. %s\n",
597 author, title, citedb[index].journal,
598 citedb[index].volume, citedb[index].year,
599 citedb[index].pages);
605 fprintf(fp, "Entry %s not found in citation database\n", key);
607 fprintf(fp, "-------- -------- --- Thank You --- -------- --------\n\n");
611 const char *GromacsVersion()
613 return gmx_version();
616 const char *ShortProgram(void)
618 const char *programName = NULL;
622 // TODO: Use the display name once it doesn't break anything.
623 programName = gmx::getProgramContext().programName();
625 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
630 const char *Program(void)
632 const char *programName = NULL;
636 programName = gmx::getProgramContext().fullBinaryPath();
638 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
644 extern void gmx_print_version_info_gpu(FILE *fp);
646 static void gmx_print_version_info(FILE *fp)
648 fprintf(fp, "Gromacs version: %s\n", gmx_version());
649 const char *const git_hash = gmx_version_git_full_hash();
650 if (git_hash[0] != '\0')
652 fprintf(fp, "GIT SHA1 hash: %s\n", git_hash);
654 const char *const base_hash = gmx_version_git_central_base_hash();
655 if (base_hash[0] != '\0')
657 fprintf(fp, "Branched from: %s\n", base_hash);
661 fprintf(fp, "Precision: double\n");
663 fprintf(fp, "Precision: single\n");
665 fprintf(fp, "Memory model: %u bit\n", (unsigned)(8*sizeof(void *)));
667 #ifdef GMX_THREAD_MPI
668 fprintf(fp, "MPI library: thread_mpi\n");
669 #elif defined(GMX_MPI)
670 fprintf(fp, "MPI library: MPI\n");
672 fprintf(fp, "MPI library: none\n");
675 fprintf(fp, "OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = %d)\n", GMX_OPENMP_MAX_THREADS);
677 fprintf(fp, "OpenMP support: disabled\n");
680 fprintf(fp, "GPU support: enabled\n");
682 fprintf(fp, "GPU support: disabled\n");
684 /* A preprocessor trick to avoid duplicating logic from vec.h */
685 #define gmx_stringify2(x) #x
686 #define gmx_stringify(x) gmx_stringify2(x)
687 fprintf(fp, "invsqrt routine: %s\n", gmx_stringify(gmx_invsqrt(x)));
688 fprintf(fp, "SIMD instructions: %s\n", GMX_SIMD_STRING);
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 (!gmx::isNullOrEmpty(binaryPath))
812 fprintf(fp, "%sExecutable: %s%s\n", prefix, binaryPath, suffix);
814 const gmx::InstallationPrefixInfo installPrefix = programContext.installationPrefix();
815 if (!gmx::isNullOrEmpty(installPrefix.path))
817 fprintf(fp, "%sData prefix: %s%s%s\n", prefix, installPrefix.path,
818 installPrefix.bSourceLayout ? " (source tree)" : "", suffix);
820 const char *const commandLine = programContext.commandLine();
821 if (!gmx::isNullOrEmpty(commandLine))
823 fprintf(fp, "%sCommand line:%s\n%s %s%s\n",
824 prefix, suffix, prefix, commandLine, suffix);
826 if (settings.bExtendedInfo_)
828 GMX_RELEASE_ASSERT(prefix[0] == '\0' && suffix[0] == '\0',
829 "Prefix/suffix not supported with extended info");
831 gmx_print_version_info(fp);