本文整理汇总了C++中Transforms::setBondDistance方法的典型用法代码示例。如果您正苦于以下问题：C++ Transforms::setBondDistance方法的具体用法？C++ Transforms::setBondDistance怎么用？C++ Transforms::setBondDistance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::setBondDistance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
int main(int argc,char *argv[]) {
// store start time
time(&start_time);
cout << "Start: " << ctime(&start_time);
cout << "Program: " << programName << endl;
cout << "Program description: " << programDescription << endl;
cout << "Program author: " << programAuthor << endl;
cout << "Program version: " << programVersion << " " << programDate << endl;
cout << "MSL version: " << mslVersion << " " << mslDate << endl;
/******************************************************************************
* === SETTINGS THE DEFAULTS ===
*
* Put here the defaults for some options that are
* not always required
******************************************************************************/
Options defaults; // currently none
/******************************************************************************
* === OPTION PARSING ===
*
* Parse the command line (and possibly input file)
* options. It will also create an input file based
* on the current options in the output directory
* that can be used to re-run the program with the same
* configuration
******************************************************************************/
Options opt = parseOptions(argc, argv, defaults);
if (opt.errorFlag) {
cerr << endl;
cerr << "The program terminated with errors:" << endl;
cerr << endl;
cerr << opt.errorMessages << endl;
cerr << endl;
cerr << opt.OPerrors << endl;
//printErrors(opt);
usage();
exit(1);
}
System sys;
if (!sys.readPdb(opt.pdb)) {
cerr << "ERROR: Cannot read pdb file " << opt.pdb << endl;
exit(1);
}
cout << endl;
cout << "Read pdb file " << opt.pdb << endl;
AtomBondBuilder abb;
abb.buildConnections(sys.getAtomPointers());
Transforms T;
cout << endl;
for (unsigned int i=0; i<opt.edits.size(); i++) {
if (opt.edits[i].type == "bond") {
if (opt.edits[i].atomNames.size() != 2) {
cerr << "ERROR: Type bond requires 2 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);
}
T.setBondDistance(*pAtom1, *pAtom2, opt.edits[i].value);
cout << i+1 << " Set bond [" << opt.edits[i].atomNames[0] << ", " << opt.edits[i].atomNames[1] << "] to " << opt.edits[i].value << " (" << pAtom1->distance(*pAtom2) << ")" << endl;
} else if (opt.edits[i].type == "angle") {
if (opt.edits[i].atomNames.size() != 3) {
cerr << "ERROR: Type angle requires 3 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 {
//.........这里部分代码省略.........