int _tmain(int argc, _TCHAR* argv[]) //命令行传参调用
{
TCHAR dir_in[MAX_PATH]; // 打包目录
TCHAR dir_out[MAX_PATH]; // 输出目录
TCHAR dir_index[MAX_PATH]; // 索引文件目录
switch (argc)
{
case 2:
// 检查路径是否合法（不允许反斜线结束）
if (isFolderExist(argv[1]))
{
lstrcpynW(dir_in, argv[1], MAX_PATH);
swprintf_s(dir_out, MAX_PATH, _T("%s.pak"), dir_in);
swprintf_s(dir_index, MAX_PATH, _T("%s.dat"), dir_in);
}
else
{
printf_s("无法打开指定的路径\n");
return 0;
}
break;
case 3:
if (isFolderExist(argv[1]) && isFolderExist(argv[2]))
{
lstrcpynW(dir_in, argv[1], MAX_PATH);
swprintf_s(dir_out, MAX_PATH, _T("%s\\%s.pak"), argv[2], GetFolderName(argv[2]));
swprintf_s(dir_index, MAX_PATH, _T("%s\\%s.dat"), argv[2], GetFolderName(argv[2]));
}
else
{
printf_s("无法打开指定的路径\n");
return 0;
}
break;
default:
printf_s("用法： KEPacker 资源目录 [输出目录]\n注意： 路径不能以反斜线结尾\n");
return 0;
}
try
{
pack mypack(dir_out, TCHAR dir_index, TCHAR dir_in);
}
catch(int)
{
printf_s("打包过程中出现错误\n");
}
getchar();
return 0;
}
void SecondaryStructureRMSD::performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const {
// Retrieve the positions
std::vector<Vector> pos( references[0]->getNumberOfAtoms() );
const unsigned n=pos.size();
for(unsigned i=0;i<n;++i) pos[i]=ActionAtomistic::getPosition( getAtomIndex(current,i) );
// This does strands cutoff
Vector distance=pbcDistance( pos[align_atom_1],pos[align_atom_2] );
if( s_cutoff2>0 ){
if( distance.modulo2()>s_cutoff2 ){
myvals.setValue( 0, 0.0 );
return;
}
}
// This aligns the two strands if this is required
if( alignType!="DRMSD" && align_strands ){
Vector origin_old, origin_new; origin_old=pos[align_atom_2];
origin_new=pos[align_atom_1]+distance;
for(unsigned i=15;i<30;++i){
pos[i]+=( origin_new - origin_old );
}
}
// Create a holder for the derivatives
ReferenceValuePack mypack( 0, pos.size(), myvals ); mypack.setValIndex( 1 );
for(unsigned i=0;i<n;++i) mypack.setAtomIndex( i, getAtomIndex(current,i) );
// And now calculate the RMSD
const Pbc& pbc=getPbc();
unsigned closest=0;
double r = references[0]->calculate( pos, pbc, mypack, false );
const unsigned rs = references.size();
for(unsigned i=1;i<rs;++i){
mypack.setValIndex( i+1 );
double nr=references[i]->calculate( pos, pbc, mypack, false );
if( nr<r ){ closest=i; r=nr; }
}
// Transfer everything to the value
myvals.setValue( 0, 1.0 ); myvals.setValue( 1, r );
if( closest>0 ) mypack.moveDerivatives( closest+1, 1 );
if( !mypack.virialWasSet() ){
Tensor vir;
const unsigned cacs = colvar_atoms[current].size();
for(unsigned i=0;i<cacs;++i){
vir+=(-1.0*Tensor( pos[i], mypack.getAtomDerivative(i) ));
}
mypack.setValIndex(1); mypack.addBoxDerivatives( vir );
}
return;
}
