/**
* This function determines if the bond breaks given the deviation from equilibrium length
* Equation: kr = kr0 * exp (gamma * sigma * delta / kB / T)
*
* @param: delta: the length that the bond is stretched or compressed
* from the equilibrium length
* @return: if breaks
*
*/
bool ifBreak(double delta) {
double kr;
static const double kr_cal = (_sigma * 1000.0 * _gama) / _thermal; // (nm^-1)
kr = _kr0 * exp(kr_cal * fabs(delta));
return (sfmt_genrand_res53(&sfmt)< (1.0 - exp(-1.0 * kr * _timeInc)));
}
/**
* This function determines if a potential bond would form
* given the distance between pairing ligand and receptor
* Equation: kf = kf0 * exp ( - sigma_ts * delta * delta / (2*kB*T))
*
* @param: bondLength: the distance between pairing ligand and receptor
* @return: if forms
*
*/
bool ifForm(double delta) {
double kf;
static const double kf_cal = -1.0 * (sigma_ts * 500.0) / _thermal; // (nm^-2)
kf = _kf0 * exp(kf_cal * delta * delta);
if (sfmt_genrand_res53(&sfmt)< 1.0 - exp(-1.0 * kf * _timeInc)) {
return !ifBreak(delta);
}
return false;
}
int main(int argc, char* argv[]) {
int i, cnt, seed;
double x, y, pi;
const int NUM = 10000;
sfmt_t sfmt;
if (argc >= 2) {
seed = strtol(argv[1], NULL, 10);
} else {
seed = 12345;
}
cnt = 0;
sfmt_init_gen_rand(&sfmt, seed);
for (i = 0; i < NUM; i++) {
x = sfmt_genrand_res53(&sfmt);
y = sfmt_genrand_res53(&sfmt);
if (x * x + y * y < 1.0) {
cnt++;
}
}
pi = (double)cnt / NUM * 4;
printf("%lf\n", pi);
return 0;
}
double wrap_genrand_res53(sfmt_t* sfmt) {
return sfmt_genrand_res53(sfmt);
}
