本文整理汇总了C++中Transforms::setDihedral方法的典型用法代码示例。如果您正苦于以下问题：C++ Transforms::setDihedral方法的具体用法？C++ Transforms::setDihedral怎么用？C++ Transforms::setDihedral使用的例子？那么恭喜您, 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Transforms的用法示例。
在下文中一共展示了Transforms::setDihedral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: main
//.........这里部分代码省略.........
if (opt.edits[i].atomNames.size() != 4) {
cerr << "ERROR: Type dihedral/improper requires 4 atom name" << endl;
exit(1);
}
Atom * pAtom1 = NULL;
if (sys.atomExists(opt.edits[i].atomNames[0])) {
pAtom1 = &(sys.getLastFoundAtom());
} else {
cout << "ERROR: Atom " << opt.edits[i].atomNames[0] << " not found" << endl;
exit(1);
}
Atom * pAtom2 = NULL;
if (sys.atomExists(opt.edits[i].atomNames[1])) {
pAtom2 = &(sys.getLastFoundAtom());
} else {
cout << "ERROR: Atom " << opt.edits[i].atomNames[1] << " not found" << endl;
exit(1);
}
Atom * pAtom3 = NULL;
if (sys.atomExists(opt.edits[i].atomNames[2])) {
pAtom3 = &(sys.getLastFoundAtom());
} else {
cout << "ERROR: Atom " << opt.edits[i].atomNames[2] << " not found" << endl;
exit(1);
}
Atom * pAtom4 = NULL;
if (sys.atomExists(opt.edits[i].atomNames[3])) {
pAtom4 = &(sys.getLastFoundAtom());
} else {
cout << "ERROR: Atom " << opt.edits[i].atomNames[3] << " not found" << endl;
exit(1);
}
if (opt.edits[i].type == "dihedral") {
T.setDihedral(*pAtom1, *pAtom2, *pAtom3, *pAtom4, opt.edits[i].value);
cout << i+1 << " Set dihedral [" << opt.edits[i].atomNames[0] << ", " << opt.edits[i].atomNames[1] << ", " << opt.edits[i].atomNames[2] << ", " << opt.edits[i].atomNames[3] << "] to " << opt.edits[i].value << " (" << pAtom1->dihedral(*pAtom2, *pAtom3, *pAtom4) << ")" << endl;
} else {
T.setImproper(*pAtom1, *pAtom2, *pAtom3, *pAtom4, opt.edits[i].value);
cout << i+1 << " Set improper [" << opt.edits[i].atomNames[0] << ", " << opt.edits[i].atomNames[1] << ", " << opt.edits[i].atomNames[2] << ", " << opt.edits[i].atomNames[3] << "] to " << opt.edits[i].value << opt.edits[i].value << " (" << pAtom1->dihedral(*pAtom2, *pAtom3, *pAtom4) << ")" << endl;
}
} else {
cout << "ERROR: Degree of freedom type \"" << opt.edits[i].type << "\" not recognized" << endl;
exit(1);
}
}
cout << endl;
if (!sys.writePdb(opt.outputPdb)) {
cout << "ERROR: cannot write pdb file " << opt.outputPdb << endl;
exit(1);
}
cout << "Output file written to " << opt.outputPdb << endl;
/*
AtomPointerVector av = sys.getAtomPointers();
cout << endl;
cout << "===========================================" << endl;
cout << endl;
Atom * pAtomN4 = NULL;
if (sys.atomExists("A, 4, N")) {
pAtomN4 = &(sys.getLastFoundAtom());
// cout << *pAtomN4 << endl;
} else {
cout << "Atom A 4 N not found" << endl;
exit(1);