// Traj_AmberCoord::ID_TrajFormat()
bool Traj_AmberCoord::ID_TrajFormat(CpptrajFile& fileIn) {
// File must already be set up for read
if (fileIn.OpenFile()) return false;
if (fileIn.NextLine()==0) return false; // Title
std::string buffer2 = fileIn.GetLine(); // REMD header/coords
fileIn.CloseFile();
// Check if second line contains REMD/HREMD, Amber Traj with REMD header
if ( IsRemdHeader( buffer2.c_str() ) ) {
if (debug_>0) mprintf(" AMBER TRAJECTORY with (H)REMD header.\n");
headerSize_ = REMD_HEADER_SIZE + (size_t)fileIn.IsDos();
tStart_ = 33; // 42 - 8 - 1
tEnd_ = 41; // 42 - 1
return true;
}
// TODO: Read these in as indices instead of temperatures
if ( IsRxsgldHeader( buffer2.c_str() ) ) {
mprintf(" AMBER TRAJECTORY with RXSGLD header.\n");
headerSize_ = RXSGLD_HEADER_SIZE + (size_t)fileIn.IsDos();
tStart_ = 35; // 44 - 8 - 1
tEnd_ = 43; // 44 - 1
return true;
}
// Check if we can read 3, 6, 9, or 10 coords (corresponding to 1, 2, 3 or
// > 3 atoms) of width 8; Amber trajectory.
float TrajCoord[10];
int nscan = sscanf(buffer2.c_str(), "%8f%8f%8f%8f%8f%8f%8f%8f%8f%8f",
TrajCoord, TrajCoord+1, TrajCoord+2, TrajCoord+3,
TrajCoord+4, TrajCoord+5, TrajCoord+6, TrajCoord+7,
TrajCoord+8, TrajCoord+9);
if (nscan == 3 || nscan == 6 || nscan == 9 || nscan == 10)
{
if (debug_>0) mprintf(" AMBER TRAJECTORY file\n");
return true;
}
return false;
}
// Traj_AmberCoord::ID_TrajFormat()
bool Traj_AmberCoord::ID_TrajFormat(CpptrajFile& fileIn) {
// File must already be set up for read
if (fileIn.OpenFile()) return false;
if (fileIn.NextLine()==0) return false; // Title
std::string buffer2 = fileIn.GetLine(); // REMD header/coords
fileIn.CloseFile();
// Check if second line contains REMD/HREMD, Amber Traj with REMD header
if ( IsRemdHeader( buffer2.c_str() ) ) {
if (debug_>0) mprintf(" AMBER TRAJECTORY with (H)REMD header.\n");
hasREMD_ = REMD_HEADER_SIZE + (size_t)fileIn.IsDos();
return true;
}
// Check if we can read at least 3 coords of width 8, Amber trajectory
float TrajCoord[3];
if ( sscanf(buffer2.c_str(), "%8f%8f%8f", TrajCoord, TrajCoord+1, TrajCoord+2) == 3 )
{
if (debug_>0) mprintf(" AMBER TRAJECTORY file\n");
return true;
}
return false;
}