// Take a copy of the current error message
void VapourSynther::setError(const char *_text, const wchar_t *alt) {
if (errText)
free(errText);
const int maxLength = 2046;
char text[maxLength+2];
int i = 0;
// Exception protected copy error message,
// reformat \r and \n for windows text output.
__try {
// We are accessing a string pointer that can easily point to an invalid
// memory address or fail to have the expected null string terminator.
// Do not call any routines inside the __try { } block.
for (i=0; i<maxLength; i++) {
char ch = *_text++;
while (ch == '\r') ch = *_text++;
text[i] = ch;
if (ch == '\0') break;
if (ch == '\n') {
text[i++] = '\r';
text[i] = '\n';
}
}
}
__except (EXCEPTION_EXECUTE_HANDLER) {
text[i] = '\0';
// trace->printf("setError: Trap accessing 0x%08X current contents :-\n%s\n",
// _text, text);
if (alt) {
errText = ssdup(alt);
}
else {
errText = ssdup(L"Error message corrupted.");
}
return;
}
text[maxLength+1] = '\0';
errText = ssconvalloc(text);
// trace->printf("%s\n",text);
}
/* at_cfgopen_low: initialize members of at_t from configuration
* file `cfg', or if unavailable, from default values */
static int at_cfgopen_low(at_t *at, cfgdata_t *cfg, double tmstep)
{
char buf1[100], buf2[100];
char suf[2];
suf[0] = at->suffix;
suf[1] = '\0';
/* NOTE: only at->beta won't be initialized in this function */
die_if((at == NULL),"null pointer to at_t\n");
die_if((cfg == NULL),"cannot load *.cfg file\n");
/* bmin: minimal beta (highest temperature) */
die_if(cfgget(cfg, &at->bmin, "beta_min", "%lf"), "missing var: at->bmin, key: beta_min, fmt: %%lf\n");
die_if((at->bmin <= 0.0), "at->bmin should be positive!\n");
/* bmax: maximum beta (lowest temperature) */
die_if(cfgget(cfg, &at->bmax, "beta_max", "%lf"), "missing var: at->bmax, key: beta_min, fmt: %%lf\n");
die_if((at->bmax <= 0.0), "at->bmax: should be positive!\n");
die_if(!(at->bmax > at->bmin), "at->bmax: failed validation: at->bmax > at->bmin\n");
/* T0: thermostat temperature */
at->T0 = 300.0;
if (cfgget(cfg, &at->T0, "T0", "%lf"))
fprintf(stderr, "assuming default: at->T0 = 300.0, key: T0\n");
/* nsttemp: frequency of tempering, 0: disable, -1: only ns */
at->nsttemp = -1;
if (cfgget(cfg, &at->nsttemp, "nsttemp", "%d"))
fprintf(stderr, "assuming default: at->nsttemp = -1, key: nsttemp\n");
/* mvreps: number of repeating Langevin eq */
at->mvreps = 1;
if (cfgget(cfg, &at->mvreps, "move_repeats", "%d"))
fprintf(stderr, "assuming default: at->mvreps = 1, key: move_repeats\n");
/* tmstep: MD integration step, for convenience */
at->tmstep = tmstep;
/* nsttrace: interval of writing trace file; -1: only when doing neighbor search, 0: disable */
at->nsttrace = -1;
if (cfgget(cfg, &at->nsttrace, "nsttrace", "%d"))
fprintf(stderr, "assuming default: at->nsttrace = -1, key: nsttrace\n");
/* grand: function pointer to a gaussian random number generator */
at->grand = &grand0;
/* rng_file: file name of random number state */
if (cfgget(cfg, &buf1, "rng_file", "%s"))
{
fprintf(stderr, "assuming default: at->rng_file = \"MTSEED\", key: rng_file\n");
strcpy(buf1, "MTSEED");
}
strcat(buf1, suf);
at->rng_file = ssdup(buf1);
/* trace_file: name of trace file */
if (cfgget(cfg, &buf2, "trace_file", "%s"))
{
fprintf(stderr, "assuming default: at->trace_file = \"TRACE\", key: trace_file\n");
strcpy(buf2, "TRACE");
}
strcat(buf2, suf);
at->trace_file = ssdup(buf2);
/* log: logfile */
at->log = NULL;
/* bTH : 0: disable; 1:enable */
at->bTH = 0;
if (cfgget(cfg, &at->bTH, "boost_mode", "%d"))
fprintf(stderr, "assuming default: at->th_mode = 0, key: boost_mode\n");
/* TH_Tref */
at->TH_Tref = 300.0;
if (at->bTH)
if (cfgget(cfg, &at->TH_Tref, "boost_Tref", "%lf"))
fprintf(stderr, "assuming default: at->th_Tref = 300.0, key: boost_Tref\n");
/* kappa0 */
at->kappa0 = 1.0;
if (at->bTH)
if (cfgget(cfg, &at->kappa0, "kappa0", "%lf"))
fprintf(stderr, "assuming default: at->kappa0 = 1.0, key: kappa0\n");
/* epsilon0 */
at->epsilon0 = 0.0;
if (at->bTH)
if (cfgget(cfg, &at->epsilon0, "epsilon0", "%lf"))
fprintf(stderr, "assuming default: at->epsilon0 = 0.0, key: epsilon0\n");
/* mb: handle for multiple-bin estimator */
at->mb = mb_cfgopen(cfg, at->bmin, at->bmax, at->suffix);
die_if((at->mb == NULL), "failed to initialize at->mb\n\n");
/* Ea: total potential energy */
at->Ea = 0.0;
return 1;
}
