void write_inpfile(const char *fn,int ninp,t_inpfile inp[],gmx_bool bHaltOnUnknown,
warninp_t wi)
{
FILE *out;
int i;
char warn_buf[STRLEN];
sort_inp(ninp,inp);
out=gmx_fio_fopen(fn,"w");
nice_header(out,fn);
for(i=0; (i<ninp); i++) {
if (inp[i].bSet) {
if(inp[i].name[0]==';' || (strlen(inp[i].name)>2 && inp[i].name[1]==';'))
fprintf(out,"%-24s\n",inp[i].name);
else
fprintf(out,"%-24s = %s\n",inp[i].name,inp[i].value ? inp[i].value : "");
} else if (!inp[i].bObsolete) {
sprintf(warn_buf,"Unknown left-hand '%s' in parameter file\n",
inp[i].name);
if (bHaltOnUnknown) {
warning_error(wi,warn_buf);
} else {
warning(wi,warn_buf);
}
}
}
gmx_fio_fclose(out);
check_warning_error(wi,FARGS);
}
void write_inpfile(const char *fn, int ninp, t_inpfile inp[], gmx_bool bHaltOnUnknown,
warninp_t wi)
{
FILE *out;
int i;
char warn_buf[STRLEN];
sort_inp(ninp, inp);
out = gmx_fio_fopen(fn, "w");
nice_header(out, fn);
try
{
gmx::BinaryInformationSettings settings;
settings.generatedByHeader(true);
settings.linePrefix(";\t");
gmx::printBinaryInformation(out, gmx::getProgramContext(), settings);
}
GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
for (i = 0; (i < ninp); i++)
{
if (inp[i].bSet)
{
if (inp[i].name[0] == ';' || (strlen(inp[i].name) > 2 && inp[i].name[1] == ';'))
{
fprintf(out, "%-24s\n", inp[i].name);
}
else
{
fprintf(out, "%-24s = %s\n", inp[i].name, inp[i].value ? inp[i].value : "");
}
}
else if (!inp[i].bObsolete)
{
sprintf(warn_buf, "Unknown left-hand '%s' in parameter file\n",
inp[i].name);
if (bHaltOnUnknown)
{
warning_error(wi, warn_buf);
}
else
{
warning(wi, warn_buf);
}
}
}
gmx_fio_fclose(out);
check_warning_error(wi, FARGS);
}
void print_top_comment(FILE *out,
const char *filename,
const char *generator,
const char *ffdir,
gmx_bool bITP)
{
char tmp[256];
char ffdir_parent[STRLEN];
char *p;
nice_header(out,filename);
fprintf(out,";\tThis is a %s topology file\n;\n",bITP ? "include" : "standalone");
fprintf(out,";\tIt was generated using program:\n;\t%s\n;\n",
(NULL == generator) ? "unknown" : generator);
fprintf(out,";\tCommand line was:\n;\t%s\n;\n",command_line());
if(strchr(ffdir,'/')==NULL)
{
fprintf(out,";\tForce field was read from the standard Gromacs share directory.\n;\n\n");
}
else if(ffdir[0]=='.')
{
fprintf(out,";\tForce field was read from current directory or a relative path - path added.\n;\n\n");
}
else
{
strncpy(ffdir_parent,ffdir,STRLEN-1);
p=strrchr(ffdir_parent,'/');
*p='\0';
fprintf(out,
";\tForce field data was read from:\n"
";\t%s\n"
";\n"
";\tNote:\n"
";\tThis might be a non-standard force field location. When you use this topology, the\n"
";\tforce field must either be present in the current directory, or the location\n"
";\tspecified in the GMXLIB path variable or with the 'include' mdp file option.\n;\n\n",
ffdir_parent);
}
}