自学教程：C++ thanx函数代码示例

void gmx_abort(int noderank, int nnodes, int errorno){#ifndef GMX_MPI    gmx_call("gmx_abort");#else#ifdef GMX_THREAD_MPI    fprintf(stderr, "Halting program %s/n", ShortProgram());    thanx(stderr);    exit(1);#else    if (nnodes > 1)    {        fprintf(stderr, "Halting parallel program %s on CPU %d out of %d/n",                ShortProgram(), noderank, nnodes);    }    else    {        fprintf(stderr, "Halting program %s/n", ShortProgram());    }    thanx(stderr);    MPI_Abort(MPI_COMM_WORLD, errorno);    exit(1);#endif#endif}

int main(int argc,char *argv[]){  const char *desc[] = {    "[TT]g_anadock[tt] analyses the results of an Autodock run and clusters the",    "structures together, based on distance or RMSD. The docked energy",    "and free energy estimates are analysed, and for each cluster the",    "energy statistics are printed.[PAR]",    "An alternative approach to this is to cluster the structures first",    "using [TT]g_cluster[tt] and then sort the clusters on either lowest",    "energy or average energy."  };  t_filenm fnm[] = {    { efPDB, "-f", NULL,       ffREAD  },    { efPDB, "-ox", "cluster", ffWRITE },    { efXVG, "-od", "edocked", ffWRITE },    { efXVG, "-of", "efree",   ffWRITE },    { efLOG, "-g",  "anadock", ffWRITE }  };  output_env_t oenv;#define NFILE asize(fnm)  static gmx_bool bFree=FALSE,bRMS=TRUE;  static real cutoff = 0.2;  t_pargs pa[] = {    { "-free",   FALSE, etBOOL, {&bFree},       "Use Free energy estimate from autodock for sorting the classes" },    { "-rms",    FALSE, etBOOL, {&bRMS},      "Cluster on RMS or distance" },    { "-cutoff", FALSE, etREAL, {&cutoff},      "Maximum RMSD/distance for belonging to the same cluster" }  };#define NPA asize(pa)  FILE      *fp;  t_pdbfile **pdbf=NULL;  int       npdbf;    CopyRight(stderr,argv[0]);  parse_common_args(&argc,argv,0,NFILE,fnm,NPA,pa, asize(desc),desc,0,                    NULL,&oenv);    fp = ffopen(opt2fn("-g",NFILE,fnm),"w");  please_cite(stdout,"Hetenyi2002b");  please_cite(fp,"Hetenyi2002b");    pdbf = read_em_all(opt2fn("-f",NFILE,fnm),&npdbf);    analyse_em_all(npdbf,pdbf,opt2fn("-od",NFILE,fnm),opt2fn("-of",NFILE,fnm),                 oenv);    cluster_em_all(fp,npdbf,pdbf,opt2fn("-ox",NFILE,fnm),		 bFree,bRMS,cutoff);    thanx(fp);  ffclose(fp);    thanx(stdout);    return 0;}

int main(int argc,char *argv[]){  const char *desc[] = {    "proptrj"  };  t_manual man = { asize(desc),desc,0,NULL,NULL,0,NULL};  t_filenm  fnm[] = {    { efGRO, "-c", "aver",FALSE },    { efDAT, "-d", "eigenvec", FALSE },    { efTPX, NULL, NULL, FALSE },    { efDAT, "-pi","pinp", FALSE },    { efDAT, "-po","poutp", FALSE }  };#define NFILE asize(fnm)  t_topology *top;  t_pinp     *p;    CopyRight(stderr,argv[0]);  parse_common_args(&argc,argv,PCA_CAN_VIEW | PCA_CAN_TIME,		    NFILE,fnm,TRUE,&man);		        top=read_top(ftp2fn(efTPX,NFILE,fnm));  init_debug("proptim.dbg",0);  snew(p,1);  read_inp(opt2fn("-pi",NFILE,fnm),opt2fn("-po",NFILE,fnm),p);    proptrj(ftp2fn(efGRO,NFILE,fnm),ftp2fn(efDAT,NFILE,fnm),top,p);        thanx(stderr);    return 0;}

int main(int argc,char *argv[]){  static char *desc[] = {    "[TT]gmxdump[tt] reads a run input file ([TT].tpa[tt]/[TT].tpr[tt]/[TT].tpb[tt]),",    "a trajectory ([TT].trj[tt]/[TT].trr[tt]/[TT].xtc[tt]) or an energy",    "file ([TT].ene[tt]/[TT].edr[tt]) and prints that to standard",    "output in a readable format. This program is essential for",    "checking your run input file in case of problems.[PAR]"  };  t_filenm fnm[] = {    { efTRN, "-f", NULL, ffOPTRD }  };#define NFILE asize(fnm)  char *fn;    /* Command line options */    CopyRight(stdout,argv[0]);  parse_common_args(&argc,argv,0,NFILE,fnm,0,NULL,		    asize(desc),desc,0,NULL);    if (ftp2bSet(efTRN,NFILE,fnm)) {    fn = ftp2fn(efTRN,NFILE,fnm);    printf("Going to open %s/n",fn);    list_trn(fn);  }    thanx(stderr);  return 0;}

int main(int argc,char *argv[]){  static char *desc[] = {    "gmxdump reads a run input file ([TT].tpa[tt]/[TT].tpr[tt]/[TT].tpb[tt]),",    "a trajectory ([TT].trj[tt]/[TT].trr[tt]/[TT].xtc[tt]), an energy",    "file ([TT].ene[tt]/[TT].edr[tt]), or a checkpoint file ([TT].cpt[tt])",    "and prints that to standard output in a readable format.",    "This program is essential for checking your run input file in case of",    "problems.[PAR]",    "The program can also preprocess a topology to help finding problems.",    "Note that currently setting GMXLIB is the only way to customize",    "directories used for searching include files.",  };  t_filenm fnm[] = {    { efTPX, "-s", NULL, ffOPTRD },    { efTRX, "-f", NULL, ffOPTRD },    { efENX, "-e", NULL, ffOPTRD },    { efCPT, NULL, NULL, ffOPTRD },    { efTOP, "-p", NULL, ffOPTRD },    { efMTX, "-mtx", "hessian", ffOPTRD },     { efMDP, "-om", NULL, ffOPTWR }  };#define NFILE asize(fnm)  /* Command line options */  static bool bXVG=FALSE;  static bool bShowNumbers=TRUE;  static bool bSysTop=FALSE;  t_pargs pa[] = {    { "-xvg", FALSE, etBOOL, {&bXVG}, "HIDDENXVG layout for xtc" },    { "-nr",FALSE, etBOOL, {&bShowNumbers},"Show index numbers in output (leaving them out makes comparison easier, but creates a useless topology)" },    { "-sys", FALSE, etBOOL, {&bSysTop}, "List the atoms and bonded interactions for the whole system instead of for each molecule type" }  };    CopyRight(stderr,argv[0]);  parse_common_args(&argc,argv,0,NFILE,fnm,asize(pa),pa,		    asize(desc),desc,0,NULL);  if (ftp2bSet(efTPX,NFILE,fnm))    list_tpx(ftp2fn(efTPX,NFILE,fnm),bShowNumbers,	     ftp2fn_null(efMDP,NFILE,fnm),bSysTop);  else if (ftp2bSet(efTRX,NFILE,fnm))     list_trx(ftp2fn(efTRX,NFILE,fnm),bXVG);  else if (ftp2bSet(efENX,NFILE,fnm))    list_ene(ftp2fn(efENX,NFILE,fnm));  else if (ftp2bSet(efCPT,NFILE,fnm))    list_checkpoint(ftp2fn(efCPT,NFILE,fnm),stdout);  else if (ftp2bSet(efTOP,NFILE,fnm))    list_top(ftp2fn(efTOP,NFILE,fnm));  else if (ftp2bSet(efMTX,NFILE,fnm))    list_mtx(ftp2fn(efMTX,NFILE,fnm));      thanx(stderr);  return 0;}

int gmx_rama(int argc,char *argv[]){  const char *desc[] = {    "[TT]g_rama[tt] selects the [GRK]phi[grk]/[GRK]psi[grk] dihedral combinations from your topology file",    "and computes these as a function of time.",    "Using simple Unix tools such as [IT]grep[it] you can select out",     "specific residues."  };  FILE      *out;  t_xrama   *xr;  int       j;  output_env_t oenv;  t_filenm  fnm[] = {    { efTRX, "-f", NULL,  ffREAD },    { efTPX, NULL, NULL,  ffREAD },    { efXVG, NULL, "rama",ffWRITE }  };#define NFILE asize(fnm)  parse_common_args(&argc,argv,PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,		    NFILE,fnm,0,NULL,asize(desc),desc,0,NULL,&oenv);		        snew(xr,1);  init_rama(oenv,ftp2fn(efTRX,NFILE,fnm),ftp2fn(efTPX,NFILE,fnm),xr,3);    out=xvgropen(ftp2fn(efXVG,NFILE,fnm),"Ramachandran Plot","Phi","Psi",oenv);  xvgr_line_props(out,0,elNone,ecFrank,oenv);  xvgr_view(out,0.2,0.2,0.8,0.8,oenv);  xvgr_world(out,-180,-180,180,180,oenv);  fprintf(out,"@    xaxis  tick on/[email
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