38 constexpr int MAX_FMT_STR_LEN = 100;
40 char format[MAX_FMT_STR_LEN];
44 fprintf(
out_,
"%s\n",
"what a nice title");
56 snprintf(format, MAX_FMT_STR_LEN,
57 "%%%ld.%ldf%%%ld.%ldf%%%ld.%ldf%%%ld.%ldf%%%ld.%ldf%%%ld.%ldf\n", l,
58 pr, l, pr, l, pr, l, vpr, l, vpr, l, vpr);
60 snprintf(format, MAX_FMT_STR_LEN,
"%%%ld.%ldf%%%ld.%ldf%%%ld.%ldf\n", l, pr, l, pr, l, pr);
68 fprintf(
out_,
"%5ld%-5.5s%5.5s%5ld", (resnr + 1) % 100000, resname.c_str(),
69 atomname.c_str(), (i + 1) % 100000);
75 fprintf(
out_, format, r.x(), r.y(), r.z(), vv.x(), vv.y(), vv.z());
77 fprintf(
out_, format, r.x(), r.y(), r.z());
82 Eigen::Matrix3d box = conf->
getBox();
89 Eigen::Matrix3d box_offdiag = box;
90 box_offdiag.diagonal().array() = 0.0;
92 if (box_offdiag.isApproxToConstant(0, 1
e-9)) {
93 snprintf(format, MAX_FMT_STR_LEN,
94 "%%%ld.%ldf%%%ld.%ldf%%%ld.%ldf"
95 "%%%ld.%ldf%%%ld.%ldf%%%ld.%ldf%%%ld.%ldf%%%ld.%ldf%%%ld.%ldf\n",
96 l, pr, l, pr, l, pr, l, pr, l, pr, l, pr, l, pr, l, pr, l, pr);
97 fprintf(
out_, format, box(0, 0), box(1, 1), box(2, 2), box(1, 0), box(2, 0),
98 box(0, 1), box(2, 1), box(0, 2), box(1, 2));
100 snprintf(format, MAX_FMT_STR_LEN,
"%%%ld.%ldf%%%ld.%ldf%%%ld.%ldf\n", l, pr, l, pr, l, pr);
101 fprintf(
out_, format, box(0, 0), box(1, 1), box(2, 2));