src/gmxlib/copyrite.c

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * GROningen Mixture of Alchemy and Childrens' Stories
  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #ifdef GMX_THREADS
  40 #include <thread_mpi.h>
  41 #endif
  42
  43 /* This file is completely threadsafe - keep it that way! */
  44
  45 #include <string.h>
  46 #include <ctype.h>
  47 #include "sysstuff.h"
  48 #include "smalloc.h"
  49 #include "string2.h"
  50 #include "macros.h"
  51 #include "time.h"
  52 #include "random.h"
  53 #include "statutil.h"
  54 #include "copyrite.h"
  55 #include "strdb.h"
  56 #include "futil.h"
  57
  58 static void pr_two(FILE *out,int c,int i)
  59 {
  60   if (i < 10)
  61     fprintf(out,"%c0%1d",c,i);
  62   else
  63     fprintf(out,"%c%2d",c,i);
  64 }
  65
  66 void pr_difftime(FILE *out,double dt)
  67 {
  68   int    ndays,nhours,nmins,nsecs;
  69   gmx_bool   bPrint,bPrinted;
  70
  71   ndays = dt/(24*3600);
  72   dt    = dt-24*3600*ndays;
  73   nhours= dt/3600;
  74   dt    = dt-3600*nhours;
  75   nmins = dt/60;
  76   dt    = dt-nmins*60;
  77   nsecs = dt;
  78   bPrint= (ndays > 0);
  79   bPrinted=bPrint;
  80   if (bPrint)
  81     fprintf(out,"%d",ndays);
  82   bPrint=bPrint || (nhours > 0);
  83   if (bPrint) {
  84     if (bPrinted)
  85       pr_two(out,'d',nhours);
  86     else
  87       fprintf(out,"%d",nhours);
  88   }
  89   bPrinted=bPrinted || bPrint;
  90   bPrint=bPrint || (nmins > 0);
  91   if (bPrint) {
  92     if (bPrinted)
  93       pr_two(out,'h',nmins);
  94     else
  95       fprintf(out,"%d",nmins);
  96   }
  97   bPrinted=bPrinted || bPrint;
  98   if (bPrinted)
  99     pr_two(out,':',nsecs);
 100   else
 101     fprintf(out,"%ds",nsecs);
 102   fprintf(out,"\n");
 103 }
 104
 105
 106 gmx_bool be_cool(void)
 107 {
 108   /* Yes, it is bad to check the environment variable every call,
 109    * but we dont call this routine often, and it avoids using
 110    * a mutex for locking the variable...
 111    */
 112 #ifdef GMX_FAHCORE
 113   /*be uncool*/
 114   return FALSE;
 115 #else
 116   return (getenv("GMX_NO_QUOTES") == NULL);
 117 #endif
 118 }
 119
 120 void space(FILE *out, int n)
 121 {
 122   fprintf(out,"%*s",n,"");
 123 }
 124
 125 void f(char *a)
 126 {
 127     int i;
 128     int len=strlen(a);
 129
 130     for(i=0;i<len;i++)
 131         a[i]=~a[i];
 132 }
 133
 134 static void sp_print(FILE *out,const char *s)
 135 {
 136   int slen;
 137
 138   slen=strlen(s);
 139   space(out,(80-slen)/2);
 140   fprintf(out,"%s\n",s);
 141 }
 142
 143 static void ster_print(FILE *out,const char *s)
 144 {
 145   int  slen;
 146   char buf[128];
 147
 148   snprintf(buf,128,":-)  %s  (-:",s);
 149   slen=strlen(buf);
 150   space(out,(80-slen)/2);
 151   fprintf(out,"%s\n",buf);
 152 }
 153
 154
 155 static void pukeit(const char *db,const char *defstring, char *retstring,
 156                    int retsize, int *cqnum)
 157 {
 158   FILE *fp;
 159   char **help;
 160   int  i,nhlp;
 161   int  seed;
 162
 163   if (be_cool() && ((fp = low_libopen(db,FALSE)) != NULL)) {
 164     nhlp=fget_lines(fp,&help);
 165     /* for libraries we can use the low-level close routines */
 166     ffclose(fp);
 167     seed=time(NULL);
 168     *cqnum=nhlp*rando(&seed);
 169     if (strlen(help[*cqnum]) >= STRLEN)
 170       help[*cqnum][STRLEN-1] = '\0';
 171     strncpy(retstring,help[*cqnum],retsize);
 172     f(retstring);
 173     for(i=0; (i<nhlp); i++)
 174       sfree(help[i]);
 175     sfree(help);
 176   }
 177   else
 178     strncpy(retstring,defstring,retsize);
 179 }
 180
 181 void bromacs(char *retstring, int retsize)
 182 {
 183   int dum;
 184
 185   pukeit("bromacs.dat",
 186          "Groningen Machine for Chemical Simulation",
 187          retstring,retsize,&dum);
 188 }
 189
 190 void cool_quote(char *retstring, int retsize, int *cqnum)
 191 {
 192   char *tmpstr;
 193   char *s,*ptr;
 194   int tmpcq,*p;
 195
 196   if (cqnum!=NULL)
 197     p = cqnum;
 198   else
 199     p = &tmpcq;
 200
 201   /* protect audience from explicit lyrics */
 202   snew(tmpstr,retsize+1);
 203   pukeit("gurgle.dat","Thanx for Using GROMACS - Have a Nice Day",
 204          tmpstr,retsize-2,p);
 205
 206   if ((ptr = strchr(tmpstr,'_')) != NULL) {
 207     *ptr='\0';
 208     ptr++;
 209     sprintf(retstring,"\"%s\" %s",tmpstr,ptr);
 210   }
 211   else {
 212     strcpy(retstring,tmpstr);
 213   }
 214   sfree(tmpstr);
 215 }
 216
 217 void CopyRight(FILE *out,const char *szProgram)
 218 {
 219   /* Dont change szProgram arbitrarily - it must be argv[0], i.e. the
 220    * name of a file. Otherwise, we won't be able to find the library dir.
 221    */
 222 #define NCR (int)asize(CopyrightText)
 223 #ifdef GMX_FAHCORE
 224 #define NGPL 0 /*FAH has an exception permission from GPL to allow digital signatures in Gromacs*/
 225 #else
 226 #define NGPL (int)asize(GPLText)
 227 #endif
 228
 229   char buf[256],tmpstr[1024];
 230   int i;
 231
 232 #ifdef GMX_FAHCORE
 233   set_program_name("Gromacs");
 234 #else
 235   set_program_name(szProgram);
 236 #endif
 237
 238   ster_print(out,"G  R  O  M  A  C  S");
 239   fprintf(out,"\n");
 240
 241   bromacs(tmpstr,1023);
 242   sp_print(out,tmpstr);
 243   fprintf(out,"\n");
 244
 245   ster_print(out,GromacsVersion());
 246   fprintf(out,"\n");
 247
 248   /* fprintf(out,"\n");*/
 249
 250   /* sp_print(out,"PLEASE NOTE: THIS IS A BETA VERSION\n");
 251
 252   fprintf(out,"\n"); */
 253
 254   for(i=0; (i<NCR); i++)
 255     sp_print(out,CopyrightText[i]);
 256   for(i=0; (i<NGPL); i++)
 257     sp_print(out,GPLText[i]);
 258
 259   fprintf(out,"\n");
 260
 261   snprintf(buf,256,"%s",Program());
 262 #ifdef GMX_DOUBLE
 263   strcat(buf," (double precision)");
 264 #endif
 265   ster_print(out,buf);
 266   fprintf(out,"\n");
 267 }
 268
 269
 270 void thanx(FILE *fp)
 271 {
 272   char cq[1024];
 273   int  cqnum;
 274
 275   /* protect the audience from suggestive discussions */
 276   cool_quote(cq,1023,&cqnum);
 277
 278   if (be_cool())
 279     fprintf(fp,"\ngcq#%d: %s\n\n",cqnum,cq);
 280   else
 281     fprintf(fp,"\n%s\n\n",cq);
 282 }
 283
 284 typedef struct {
 285   const char *key;
 286   const char *author;
 287   const char *title;
 288   const char *journal;
 289   int volume,year;
 290   const char *pages;
 291 } t_citerec;
 292
 293 void please_cite(FILE *fp,const char *key)
 294 {
 295   static const t_citerec citedb[] = {
 296     { "Allen1987a",
 297       "M. P. Allen and D. J. Tildesley",
 298       "Computer simulation of liquids",
 299       "Oxford Science Publications",
 300       1, 1987, "1" },
 301     { "Berendsen95a",
 302       "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
 303       "GROMACS: A message-passing parallel molecular dynamics implementation",
 304       "Comp. Phys. Comm.",
 305       91, 1995, "43-56" },
 306     { "Berendsen84a",
 307       "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
 308       "Molecular dynamics with coupling to an external bath",
 309       "J. Chem. Phys.",
 310       81, 1984, "3684-3690" },
 311     { "Ryckaert77a",
 312       "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
 313       "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints; Molecular Dynamics of n-Alkanes",
 314       "J. Comp. Phys.",
 315       23, 1977, "327-341" },
 316     { "Miyamoto92a",
 317       "S. Miyamoto and P. A. Kollman",
 318       "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
 319       "J. Comp. Chem.",
 320       13, 1992, "952-962" },
 321     { "Cromer1968a",
 322       "D. T. Cromer & J. B. Mann",
 323       "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
 324       "Acta Cryst. A",
 325       24, 1968, "321" },
 326     { "Barth95a",
 327       "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
 328       "Algorithms for Constrained Molecular Dynamics",
 329       "J. Comp. Chem.",
 330       16, 1995, "1192-1209" },
 331     { "Essman95a",
 332       "U. Essman, L. Perela, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
 333       "A smooth particle mesh Ewald method",
 334       "J. Chem. Phys.",
 335       103, 1995, "8577-8592" },
 336     { "Torda89a",
 337       "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
 338       "Time-dependent distance restraints in molecular dynamics simulations",
 339       "Chem. Phys. Lett.",
 340       157, 1989, "289-294" },
 341     { "Tironi95a",
 342       "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
 343       "Generalized reaction field method for molecular dynamics simulations",
 344       "J. Chem. Phys",
 345       102, 1995, "5451-5459" },
 346     { "Hess97a",
 347       "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
 348       "LINCS: A Linear Constraint Solver for molecular simulations",
 349       "J. Comp. Chem.",
 350       18, 1997, "1463-1472" },
 351     { "Hess2008a",
 352       "B. Hess",
 353       "P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
 354       "J. Chem. Theory Comput.",
 355       4, 2008, "116-122" },
 356     { "Hess2008b",
 357       "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
 358       "GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation",
 359       "J. Chem. Theory Comput.",
 360       4, 2008, "435-447" },
 361     { "Hub2010",
 362       "J. S. Hub, B. L. de Groot and D. van der Spoel",
 363       "g_wham - A free weighted histogram analysis implementation including robust error and autocorrelation estimates",
 364       "J. Chem. Theory Comput.",
 365       6, 2010, "3713-3720"},
 366     { "In-Chul99a",
 367       "Y. In-Chul and M. L. Berkowitz",
 368       "Ewald summation for systems with slab geometry",
 369       "J. Chem. Phys.",
 370       111, 1999, "3155-3162" },
 371     { "DeGroot97a",
 372       "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",
 373       "Prediction of Protein Conformational Freedom From Distance Constrains",
 374       "Proteins",
 375       29, 1997, "240-251" },
 376     { "Spoel98a",
 377       "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
 378       "A systematic study of water models for molecular simulation. Derivation of models optimized for use with a reaction-field.",
 379       "J. Chem. Phys.",
 380       108, 1998, "10220-10230" },
 381     { "Wishart98a",
 382       "D. S. Wishart and A. M. Nip",
 383       "Protein Chemical Shift Analysis: A Practical Guide",
 384       "Biochem. Cell Biol.",
 385       76, 1998, "153-163" },
 386     { "Maiorov95",
 387       "V. N. Maiorov and G. M. Crippen",
 388       "Size-Independent Comparison of Protein Three-Dimensional Structures",
 389       "PROTEINS: Struct. Funct. Gen.",
 390       22, 1995, "273-283" },
 391     { "Feenstra99",
 392       "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
 393       "Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of Hydrogen-rich Systems",
 394       "J. Comput. Chem.",
 395       20, 1999, "786-798" },
 396     { "Timneanu2004a",
 397       "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
 398       "Auger Electron Cascades in Water and Ice",
 399       "Chem. Phys.",
 400       299, 2004, "277-283" },
 401     { "Caleman2011b",
 402       "C. Caleman and M. Hong and J. S. Hub and L. T. da Costa and P. J. van Maaren and D. van der Spoel",
 403       "Force Field Benchmark 1: Density, Heat of Vaporization, Heat Capacity, Surface Tension and Dielectric Constant of 152 Organic Liquids",
 404       "Submitted",
 405       0, 2011, "" },
 406     { "Lindahl2001a",
 407       "E. Lindahl and B. Hess and D. van der Spoel",
 408       "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
 409       "J. Mol. Mod.",
 410       7, 2001, "306-317" },
 411     { "Wang2001a",
 412       "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
 413       "Solvation model based on weighted solvent accessible surface area",
 414       "J. Phys. Chem. B",
 415       105, 2001, "5055-5067" },
 416     { "Eisenberg86a",
 417       "D. Eisenberg and A. D. McLachlan",
 418       "Solvation energy in protein folding and binding",
 419       "Nature",
 420       319, 1986, "199-203" },
 421     { "Eisenhaber95",
 422       "Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael Scharf",
 423       "The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
 424       "J. Comp. Chem.",
 425       16, 1995, "273-284" },
 426     { "Hess2002",
 427       "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
 428       "Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable MCDHO model for water",
 429       "J. Chem. Phys.",
 430       116, 2002, "9602-9610" },
 431     { "Hetenyi2002b",
 432       "Csaba Hetenyi and David van der Spoel",
 433       "Efficient docking of peptides to proteins without prior knowledge of the binding site.",
 434       "Prot. Sci.",
 435       11, 2002, "1729-1737" },
 436     { "Hess2003",
 437       "B. Hess and R.M. Scheek",
 438       "Orientation restraints in molecular dynamics simulations using time and ensemble averaging",
 439       "J. Magn. Res.",
 440       164, 2003, "19-27" },
 441     { "Rappe1991a",
 442       "A. K. Rappe and W. A. Goddard III",
 443       "Charge Equillibration for Molecular Dynamics Simulations",
 444       "J. Phys. Chem.",
 445       95, 1991, "3358-3363" },
 446     { "Mu2005a",
 447       "Y. Mu, P. H. Nguyen and G. Stock",
 448       "Energy landscape of a small peptide revelaed by dihedral angle principal component analysis",
 449       "Prot. Struct. Funct. Bioinf.",
 450       58, 2005, "45-52" },
 451     { "Okabe2001a",
 452       "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
 453       "Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
 454       "Chem. Phys. Lett.",
 455       335, 2001, "435-439" },
 456     { "Hukushima96a",
 457       "K. Hukushima and K. Nemoto",
 458       "Exchange Monte Carlo Method and Application to Spin Glass Simulations",
 459       "J. Phys. Soc. Jpn.",
 460       65, 1996, "1604-1608" },
 461     { "Tropp80a",
 462       "J. Tropp",
 463       "Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances",
 464       "J. Chem. Phys.",
 465       72, 1980, "6035-6043" },
 466     { "Bultinck2002a",
 467        "P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. Waroquier and J. P. Tollenaere",
 468       "The electronegativity equalization method I: Parametrization and validation for atomic charge calculations",
 469       "J. Phys. Chem. A",
 470       106, 2002, "7887-7894" },
 471     { "Yang2006b",
 472       "Q. Y. Yang and K. A. Sharp",
 473       "Atomic charge parameters for the finite difference Poisson-Boltzmann method using electronegativity neutralization",
 474       "J. Chem. Theory Comput.",
 475       2, 2006, "1152-1167" },
 476     { "Spoel2005a",
 477       "D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
 478       "GROMACS: Fast, Flexible and Free",
 479       "J. Comp. Chem.",
 480       26, 2005, "1701-1719" },
 481     { "Spoel2006b",
 482       "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
 483       "Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
 484       "J. Phys. Chem. B",
 485       110, 2006, "4393-4398" },
 486     { "Spoel2006d",
 487       "D. van der Spoel and M. M. Seibert",
 488       "Protein folding kinetics and thermodynamics from atomistic simulations",
 489       "Phys. Rev. Letters",
 490       96, 2006, "238102" },
 491     { "Palmer94a",
 492       "B. J. Palmer",
 493       "Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids",
 494       "Phys. Rev. E",
 495       49, 1994, "359-366" },
 496     { "Bussi2007a",
 497       "G. Bussi, D. Donadio and M. Parrinello",
 498       "Canonical sampling through velocity rescaling",
 499       "J. Chem. Phys.",
 500       126, 2007, "014101" },
 501     { "Hub2006",
 502       "J. S. Hub and B. L. de Groot",
 503       "Does CO2 permeate through Aquaporin-1?",
 504       "Biophys. J.",
 505       91, 2006, "842-848" },
 506     { "Hub2008",
 507       "J. S. Hub and B. L. de Groot",
 508       "Mechanism of selectivity in aquaporins and aquaglyceroporins",
 509       "PNAS",
 510       105, 2008, "1198-1203" },
 511     { "Friedrich2009",
 512       "M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, and V. S. Pande",
 513       "Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
 514       "J. Comp. Chem.",
 515       30, 2009, "864-872" },
 516     { "Engin2010",
 517       "O. Engin, A. Villa, M. Sayar and B. Hess",
 518       "Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
 519       "J. Phys. Chem. B",
 520       0, 2010, "???" },
 521     { "Wang2010",
 522       "H. Wang, F. Dommert, C.Holm",
 523       "Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency",
 524       "J. Chem. Phys. B",
 525       133, 2010, "034117"
 526     }
 527   };
 528 #define NSTR (int)asize(citedb)
 529
 530   int  j,index;
 531   char *author;
 532   char *title;
 533 #define LINE_WIDTH 79
 534
 535   if (fp == NULL)
 536     return;
 537
 538   for(index=0; (index<NSTR) && (strcmp(citedb[index].key,key) != 0); index++)
 539     ;
 540
 541   fprintf(fp,"\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
 542   if (index < NSTR) {
 543     /* Insert newlines */
 544     author = wrap_lines(citedb[index].author,LINE_WIDTH,0,FALSE);
 545     title  = wrap_lines(citedb[index].title,LINE_WIDTH,0,FALSE);
 546     fprintf(fp,"%s\n%s\n%s %d (%d) pp. %s\n",
 547             author,title,citedb[index].journal,
 548             citedb[index].volume,citedb[index].year,
 549             citedb[index].pages);
 550     sfree(author);
 551     sfree(title);
 552   }
 553   else {
 554     fprintf(fp,"Entry %s not found in citation database\n",key);
 555   }
 556   fprintf(fp,"-------- -------- --- Thank You --- -------- --------\n\n");
 557   fflush(fp);
 558 }
 559
 560 #ifdef USE_VERSION_H
 561 /* Version information generated at compile time. */
 562 #include "version.h"
 563 #else
 564 /* Fall back to statically defined version. */
 565 static const char _gmx_ver_string[]="VERSION " VERSION;
 566 #endif
 567
 568 /* This routine only returns a static (constant) string, so we use a
 569  * mutex to initialize it. Since the string is only written to the
 570  * first time, there is no risk with multiple calls overwriting the
 571  * output for each other.
 572  */
 573 const char *GromacsVersion()
 574 {
 575   return _gmx_ver_string;
 576 }
 577
 578
 579 void gmx_print_version_info(FILE *fp)
 580 {
 581     fprintf(fp, "Version:          %s\n", _gmx_ver_string);
 582 #ifdef USE_VERSION_H
 583     fprintf(fp, "GIT SHA1 hash:    %s\n", _gmx_full_git_hash);
 584     /* Only print out the branch information if present.
 585      * The generating script checks whether the branch point actually
 586      * coincides with the hash reported above, and produces an empty string
 587      * in such cases. */
 588     if (_gmx_central_base_hash[0] != 0)
 589     {
 590         fprintf(fp, "Branched from:    %s\n", _gmx_central_base_hash);
 591     }
 592 #endif
 593
 594 #ifdef GMX_DOUBLE
 595     fprintf(fp, "Precision:        double\n");
 596 #else
 597     fprintf(fp, "Precision:        single\n");
 598 #endif
 599
 600 #ifdef GMX_THREADS
 601     fprintf(fp, "Parallellization: thread_mpi\n");
 602 #elif defined(GMX_MPI)
 603     fprintf(fp, "Parallellization: MPI\n");
 604 #else
 605     fprintf(fp, "Parallellization: none\n");
 606 #endif
 607
 608 #ifdef GMX_FFT_FFTPACK
 609     fprintf(fp, "FFT Library:      fftpack\n");
 610 #elif defined(GMX_FFT_FFTW2)
 611     fprintf(fp, "FFT Library:      fftw2\n");
 612 #elif defined(GMX_FFT_FFTW3)
 613     fprintf(fp, "FFT Library:      fftw3\n");
 614 #elif defined(GMX_FFT_MKL)
 615     fprintf(fp, "FFT Library:      MKL\n");
 616 #else
 617     fprintf(fp, "FFT Library:      unknown\n");
 618 #endif
 619 }