int main(int argc, char** argv){
if(argc < 3){
printf("Usage: %s infile.pdb infile.xyz.dcd infile.ang.dcd outfile.dcd\n", argv[0]);
exit(1);
}
readPDB(argv[1], &pdbdata);
dcdOpenRead(&dcdxyz, argv[2]);
dcdOpenRead(&dcdang, argv[3]);
dcdOpenWrite(&dcdout, argv[4]);
dcdReadHeader(&dcdxyz);
dcdReadHeader(&dcdang);
createDCD(&dcdout, pdbdata.atomCount, dcdxyz.header.nfile, 0, 1.0, dcdxyz.header.nsavc, 0, 0, 0, 0);
dcdWriteHeader(dcdout);
allocdcd(&dcdxyz, pdbdata.atomCount);
allocdcd(&dcdang, pdbdata.atomCount);
allocdcd(&dcdout, pdbdata.atomCount);
long int frames = 0;
do{
dcdReadFrame(&dcdxyz); dcdReadFrame(&dcdang);
frames ++;
for(int i=0; i < pdbdata.atomCount; i++){
float x = dcdxyz.frame.X[i];
float y = dcdxyz.frame.Y[i];
float z = dcdxyz.frame.Z[i];
float fi = dcdang.frame.X[i];
float psi = dcdang.frame.Y[i];
float theta = dcdang.frame.Z[i];
dcdout.frame.X[i] = sqrtf(x*x + y*y);
dcdout.frame.Y[i] = z;
dcdout.frame.Z[i] = theta;
}
dcdWriteFrame(dcdout);
}while(!feof(dcdxyz.file) && !feof(dcdang.file));
printf("%ld frames processed!\nHave a nice day!\n", frames);
// What, you really expected me to deallocate memory?
return 0;
}
inline bool readPDB(std::vector<POINT> &coords, std::string path)
{
return readPDB(path + domainName, coords);
}
