本文整理汇总了C++中Pair::init方法的典型用法代码示例。如果您正苦于以下问题：C++ Pair::init方法的具体用法？C++ Pair::init怎么用？C++ Pair::init使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类Pair的用法示例。
在下文中一共展示了Pair::init方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1: init
void EwaldDisp::init()
{
nkvec = nkvec_max = nevec = nevec_max = 0;
nfunctions = nsums = sums = 0;
nbox = -1;
bytes = 0.0;
if (!comm->me) {
if (screen) fprintf(screen,"EwaldDisp initialization ...\n");
if (logfile) fprintf(logfile,"EwaldDisp initialization ...\n");
}
triclinic_check();
if (domain->dimension == 2)
error->all(FLERR,"Cannot use EwaldDisp with 2d simulation");
if (slabflag == 0 && domain->nonperiodic > 0)
error->all(FLERR,"Cannot use nonperiodic boundaries with EwaldDisp");
if (slabflag == 1) {
if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
error->all(FLERR,"Incorrect boundaries with slab EwaldDisp");
}
scale = 1.0;
mumurd2e = force->qqrd2e;
dielectric = force->dielectric;
int tmp;
Pair *pair = force->pair;
int *ptr = pair ? (int *) pair->extract("ewald_order",tmp) : NULL;
double *cutoff = pair ? (double *) pair->extract("cut_coul",tmp) : NULL;
if (!(ptr||cutoff))
error->all(FLERR,"KSpace style is incompatible with Pair style");
int ewald_order = ptr ? *((int *) ptr) : 1<<1;
int ewald_mix = ptr ? *((int *) pair->extract("ewald_mix",tmp)) : GEOMETRIC;
memset(function, 0, EWALD_NFUNCS*sizeof(int));
for (int i=0; i<=EWALD_NORDER; ++i) // transcribe order
if (ewald_order&(1<<i)) { // from pair_style
int n[] = EWALD_NSUMS, k = 0;
char str[128];
switch (i) {
case 1:
k = 0; break;
case 3:
k = 3; break;
case 6:
if (ewald_mix==GEOMETRIC) { k = 1; break; }
else if (ewald_mix==ARITHMETIC) { k = 2; break; }
error->all(FLERR,
"Unsupported mixing rule in kspace_style ewald/disp");
default:
error->all(FLERR,"Unsupported order in kspace_style ewald/disp");
}
nfunctions += function[k] = 1;
nsums += n[k];
}
if (!gewaldflag) g_ewald = 0.0;
pair->init(); // so B is defined
init_coeffs();
init_coeff_sums();
double qsum, qsqsum, bsbsum;
qsum = qsqsum = bsbsum = 0.0;
if (function[0]) {
qsum = sum[0].x;
qsqsum = sum[0].x2;
}
// turn off coulombic if no charge
if (function[0] && qsqsum == 0.0) {
function[0] = 0;
nfunctions -= 1;
nsums -= 1;
}
if (function[1]) bsbsum = sum[1].x2;
if (function[2]) bsbsum = sum[2].x2;
if (function[3]) M2 = sum[9].x2;
if (function[3] && strcmp(update->unit_style,"electron") == 0)
error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles");
if (qsqsum == 0.0 && bsbsum == 0.0 && M2 == 0.0)
error->all(FLERR,"Cannot use Ewald/disp solver "
"on system with no charge, dipole, or LJ particles");
if (fabs(qsum) > SMALL && comm->me == 0) {
char str[128];
sprintf(str,"System is not charge neutral, net charge = %g",qsum);
error->warning(FLERR,str);
}
if (!function[1] && !function[2])
dispersionflag = 0;
if (!function[3])
dipoleflag = 0;
//.........这里部分代码省略.........