本文整理汇总了C++中Pair::swap_eam方法的典型用法代码示例。如果您正苦于以下问题：C++ Pair::swap_eam方法的具体用法？C++ Pair::swap_eam怎么用？C++ Pair::swap_eam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::swap_eam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: write_file
void Pair::write_file(int narg, char **arg)
{
if (narg < 8) error->all(FLERR,"Illegal pair_write command");
if (single_enable == 0) error->all(FLERR,"Pair style does not support pair_write");
// parse arguments
int itype = atoi(arg[0]);
int jtype = atoi(arg[1]);
if (itype < 1 || itype > atom->ntypes || jtype < 1 || jtype > atom->ntypes)
error->all(FLERR,"Invalid atom types in pair_write command");
int n = atoi(arg[2]);
int style;
if (strcmp(arg[3],"r") == 0) style = R;
else if (strcmp(arg[3],"rsq") == 0) style = RSQ;
else if (strcmp(arg[3],"bitmap") == 0) style = BMP;
else error->all(FLERR,"Invalid style in pair_write command");
double inner = atof(arg[4]);
double outer = atof(arg[5]);
if (inner <= 0.0 || inner >= outer)
error->all(FLERR,"Invalid cutoffs in pair_write command");
// open file in append mode
// print header in format used by pair_style table
int me;
MPI_Comm_rank(world,&me);
FILE *fp;
if (me == 0) {
fp = fopen(arg[6],"a");
if (fp == NULL) error->one(FLERR,"Cannot open pair_write file");
fprintf(fp,"# Pair potential %s for atom types %d %d: i,r,energy,force\n",
force->pair_style,itype,jtype);
if (style == R)
fprintf(fp,"\n%s\nN %d R %g %g\n\n",arg[7],n,inner,outer);
if (style == RSQ)
fprintf(fp,"\n%s\nN %d RSQ %g %g\n\n",arg[7],n,inner,outer);
}
// initialize potentials before evaluating pair potential
// insures all pair coeffs are set and force constants
force->init();
// if pair style = any of EAM, swap in dummy fp vector
double eamfp[2];
eamfp[0] = eamfp[1] = 0.0;
double *eamfp_hold;
Pair *epair = force->pair_match("eam",0);
if (epair) epair->swap_eam(eamfp,&eamfp_hold);
// if atom style defines charge, swap in dummy q vec
double q[2];
q[0] = q[1] = 1.0;
if (narg == 10) {
q[0] = atof(arg[8]);
q[1] = atof(arg[9]);
}
double *q_hold;
if (atom->q) {
q_hold = atom->q;
atom->q = q;
}
// evaluate energy and force at each of N distances
int masklo,maskhi,nmask,nshiftbits;
if (style == BMP) {
init_bitmap(inner,outer,n,masklo,maskhi,nmask,nshiftbits);
int ntable = 1 << n;
if (me == 0)
fprintf(fp,"\n%s\nN %d BITMAP %g %g\n\n",arg[7],ntable,inner,outer);
n = ntable;
}
double r,e,f,rsq;
union_int_float_t rsq_lookup;
for (int i = 0; i < n; i++) {
if (style == R) {
r = inner + (outer-inner) * i/(n-1);
rsq = r*r;
} else if (style == RSQ) {
rsq = inner*inner + (outer*outer - inner*inner) * i/(n-1);
r = sqrt(rsq);
} else if (style == BMP) {
rsq_lookup.i = i << nshiftbits;
rsq_lookup.i |= masklo;
if (rsq_lookup.f < inner*inner) {
rsq_lookup.i = i << nshiftbits;
rsq_lookup.i |= maskhi;
}
rsq = rsq_lookup.f;
//.........这里部分代码省略.........