// Traj_NcEnsemble::readArray() //TODO RemdValues
int Traj_NcEnsemble::readArray(int set, FrameArray& f_ensemble) {
# ifdef HAS_PNETCDF
MPI_Offset pstart_[4];
MPI_Offset pcount_[4];
# define start_ pstart_
# define count_ pcount_
# endif
start_[0] = set; // Frame
start_[2] = 0; // Atoms
start_[3] = 0; // XYZ
count_[0] = 1; // Frame
count_[1] = 1; // Ensemble
count_[3] = 3; // XYZ
//rprintf("DEBUG: Reading frame %i\n", set+1);
for (int member = ensembleStart_; member != ensembleEnd_; member++) {
# ifdef MPI
Frame& frm = f_ensemble[0];
# else
Frame& frm = f_ensemble[member];
# endif
start_[1] = member; // Ensemble
count_[2] = Ncatom(); // Atoms
// Read Coords
# ifdef HAS_PNETCDF
if (checkPNCerr(ncmpi_get_vara_float_all(ncid_, coordVID_, start_, count_, Coord_)))
# else
if (NC::CheckErr(nc_get_vara_float(ncid_, coordVID_, start_, count_, Coord_)))
# endif
{
rprinterr("Error: Getting coordinates for frame %i\n", set+1);
return 1;
}
FloatToDouble(frm.xAddress(), Coord_);
//mprintf("Frm=%8i Rep=%8i ", set+1, member+1); // DEBUG
//frm.printAtomCoord(0); // DEBUG
// Read Velocities
if (velocityVID_ != -1) {
# ifdef HAS_PNETCDF
if (checkPNCerr(ncmpi_get_vara_float_all(ncid_, velocityVID_, start_, count_, Coord_)))
# else
if (NC::CheckErr(nc_get_vara_float(ncid_, velocityVID_, start_, count_, Coord_)))
# endif
{
rprinterr("Error: Getting velocities for frame %i\n", set+1);
return 1;
}
FloatToDouble(frm.vAddress(), Coord_);
}
// Read Box
if (cellLengthVID_ != -1) {
count_[2] = 3;
# ifdef HAS_PNETCDF
if (checkPNCerr(ncmpi_get_vara_double_all(ncid_, cellLengthVID_, start_, count_, frm.bAddress())))
# else
if (NC::CheckErr(nc_get_vara_double(ncid_, cellLengthVID_, start_, count_, frm.bAddress())))
# endif
{
rprinterr("Error: Getting cell lengths for frame %i.\n", set+1);
return 1;
}
# ifdef HAS_PNETCDF
if (checkPNCerr(ncmpi_get_vara_double_all(ncid_, cellAngleVID_, start_, count_, frm.bAddress()+3)))
# else
if (NC::CheckErr(nc_get_vara_double(ncid_, cellAngleVID_, start_, count_, frm.bAddress()+3)))
# endif
{
rprinterr("Error: Getting cell angles for frame %i.\n", set+1);
return 1;
}
}
// Read Temperature
if (TempVID_!=-1) {
# ifdef HAS_PNETCDF
if (checkPNCerr(ncmpi_get_vara_double_all(ncid_, TempVID_, start_, count_, frm.tAddress())))
# else
if (NC::CheckErr(nc_get_vara_double(ncid_, TempVID_, start_, count_, frm.tAddress())))
# endif
{
rprinterr("Error: Getting replica temperature for frame %i.\n", set+1);
return 1;
}
//fprintf(stderr,"DEBUG: Replica Temperature %lf\n",F->T);
}
// Read indices
if (indicesVID_!=-1) {
count_[2] = remd_dimension_;
# ifdef HAS_PNETCDF
if (checkPNCerr(ncmpi_get_vara_int_all(ncid_, indicesVID_, start_, count_, frm.iAddress())))
# else
if (NC::CheckErr(nc_get_vara_int(ncid_, indicesVID_, start_, count_, frm.iAddress())))
# endif
{
rprinterr("Error: Getting replica indices for frame %i.\n", set+1);
return 1;
}
// DEBUG
//char buffer[128];
//char* ptr = buffer;
//ptr += sprintf(buffer,"DEBUG:\tReplica indices:");
//for (int dim=0; dim < remd_dimension_; dim++) ptr += sprintf(ptr, " %i", frm.RemdIndices()[dim]);
//sprintf(ptr,"\n");
//rprintf("%s", buffer);
}
}
# ifdef HAS_PNETCDF
// DEBUG
# undef start_
# undef count_
# endif
return 0;
}
// Traj_AmberNetcdf::writeFrame()
int Traj_AmberNetcdf::writeFrame(int set, Frame const& frameOut) {
DoubleToFloat(Coord_, frameOut.xAddress());
// Write coords
start_[0] = ncframe_;
start_[1] = 0;
start_[2] = 0;
count_[0] = 1;
count_[1] = Ncatom();
count_[2] = 3;
if (checkNCerr(nc_put_vara_float(ncid_,coordVID_,start_,count_,Coord_)) ) {
mprinterr("Error: Netcdf Writing coords frame %i\n", set+1);
return 1;
}
// Write velocity. FIXME: Should check in setup
if (CoordInfo().HasVel() && frameOut.HasVelocity()) {
DoubleToFloat(Coord_, frameOut.vAddress());
if (checkNCerr(nc_put_vara_float(ncid_, velocityVID_, start_, count_, Coord_)) ) {
mprinterr("Error: Netcdf writing velocity frame %i\n", set+1);
return 1;
}
}
// Write box
if (cellLengthVID_ != -1) {
count_[1] = 3;
count_[2] = 0;
if (checkNCerr(nc_put_vara_double(ncid_,cellLengthVID_,start_,count_,frameOut.bAddress())) ) {
mprinterr("Error: Writing cell lengths frame %i.\n", set+1);
return 1;
}
if (checkNCerr(nc_put_vara_double(ncid_,cellAngleVID_,start_,count_, frameOut.bAddress()+3)) ) {
mprinterr("Error: Writing cell angles frame %i.\n", set+1);
return 1;
}
}
// Write temperature
if (TempVID_!=-1) {
if ( checkNCerr( nc_put_vara_double(ncid_,TempVID_,start_,count_,frameOut.tAddress())) ) {
mprinterr("Error: Writing temperature frame %i.\n", set+1);
return 1;
}
}
// Write time
if (timeVID_ != -1) {
float tVal = (float)frameOut.Time();
if ( checkNCerr( nc_put_vara_float(ncid_,timeVID_,start_,count_,&tVal)) ) {
mprinterr("Error: Writing time frame %i.\n", set+1);
return 1;
}
}
// Write indices
if (indicesVID_ != -1) {
count_[1] = remd_dimension_;
if ( checkNCerr(nc_put_vara_int(ncid_,indicesVID_,start_,count_,frameOut.iAddress())) ) {
mprinterr("Error: Writing indices frame %i.\n", set+1);
return 1;
}
}
nc_sync(ncid_); // Necessary after every write??
++ncframe_;
return 0;
}
/** Get the specified frame from amber netcdf file
* Coords are a 1 dimensional array of format X1,Y1,Z1,X2,Y2,Z2,...
*/
int Traj_AmberNetcdf::readFrame(int set, Frame& frameIn) {
start_[0] = set;
start_[1] = 0;
start_[2] = 0;
count_[0] = 1;
count_[1] = Ncatom();
count_[2] = 3;
// Get temperature
if (TempVID_!=-1) {
if ( checkNCerr(nc_get_vara_double(ncid_, TempVID_, start_, count_, frameIn.tAddress())) ) {
mprinterr("Error: Getting replica temperature for frame %i.\n", set+1);
return 1;
}
//fprintf(stderr,"DEBUG: Replica Temperature %lf\n",F->T);
}
// Get time
if (timeVID_!=-1) {
float time;
if (checkNCerr(nc_get_vara_float(ncid_, timeVID_, start_, count_, &time))) {
mprinterr("Error: Getting time for frame %i.\n", set + 1);
return 1;
}
frameIn.SetTime( (double)time );
}
// Read Coords
if ( checkNCerr(nc_get_vara_float(ncid_, coordVID_, start_, count_, Coord_)) ) {
mprinterr("Error: Getting coordinates for frame %i\n", set+1);
return 1;
}
FloatToDouble(frameIn.xAddress(), Coord_);
// Read Velocities
if (velocityVID_ != -1) {
if ( checkNCerr(nc_get_vara_float(ncid_, velocityVID_, start_, count_, Coord_)) ) {
mprinterr("Error: Getting velocities for frame %i\n", set+1);
return 1;
}
FloatToDouble(frameIn.vAddress(), Coord_);
}
// Read indices. Input array must be allocated to be size remd_dimension.
if (indicesVID_!=-1) {
count_[1] = remd_dimension_;
if ( checkNCerr(nc_get_vara_int(ncid_, indicesVID_, start_, count_, frameIn.iAddress())) ) {
mprinterr("Error: Getting replica indices for frame %i.\n", set+1);
return 1;
}
//mprintf("DEBUG:\tReplica indices:");
//for (int dim=0; dim < remd_dimension_; dim++) mprintf(" %i",remd_indices[dim]);
//mprintf("\n");
}
// Read box info
if (cellLengthVID_ != -1) {
count_[1] = 3;
count_[2] = 0;
if (checkNCerr(nc_get_vara_double(ncid_, cellLengthVID_, start_, count_, frameIn.bAddress())))
{
mprinterr("Error: Getting cell lengths for frame %i.\n", set+1);
return 1;
}
if (checkNCerr(nc_get_vara_double(ncid_, cellAngleVID_, start_, count_, frameIn.bAddress()+3)))
{
mprinterr("Error: Getting cell angles for frame %i.\n", set+1);
return 1;
}
}
return 0;
}
// Traj_NcEnsemble::setupTrajin()
int Traj_NcEnsemble::setupTrajin(FileName const& fname, Topology* trajParm)
{
# ifdef MPI
if (NoPnetcdf()) return TRAJIN_ERR;
# endif
readAccess_ = true;
filename_ = fname;
//if (openTrajin()) return TRAJIN_ERR;
// Open single thread for now
if (NC_openRead( filename_.Full() )) return TRAJIN_ERR;
// Sanity check - Make sure this is a Netcdf ensemble trajectory
if ( GetNetcdfConventions() != NC_AMBERENSEMBLE ) {
mprinterr("Error: Netcdf file %s conventions do not include \"AMBERENSEMBLE\"\n",
filename_.base());
return TRAJIN_ERR;
}
// This will warn if conventions are not 1.0
CheckConventionsVersion();
// Get title
SetTitle( GetNcTitle() );
// Get Frame info
if ( SetupFrameDim()!=0 ) return TRAJIN_ERR;
if ( Ncframe() < 1 ) {
mprinterr("Error: Netcdf file is empty.\n");
return TRAJIN_ERR;
}
// Get ensemble info
int ensembleSize = SetupEnsembleDim();
if (ensembleSize < 1) {
mprinterr("Error: Could not get ensemble dimension info.\n");
return TRAJIN_ERR;
}
// Setup Coordinates/Velocities
if ( SetupCoordsVelo( useVelAsCoords_, useFrcAsCoords_ )!=0 ) return TRAJIN_ERR;
// Check that specified number of atoms matches expected number.
if (Ncatom() != trajParm->Natom()) {
mprinterr("Error: Number of atoms in NetCDF file %s (%i) does not\n"
"Error: match number in associated parmtop (%i)!\n",
filename_.base(), Ncatom(), trajParm->Natom());
return TRAJIN_ERR;
}
// Setup Time - FIXME: Allowed to fail silently
SetupTime();
// Box info
Box nc_box;
if (SetupBox(nc_box, NC_AMBERENSEMBLE) == 1) // 1 indicates an error
return TRAJIN_ERR;
// Replica Temperatures - FIXME: Allowed to fail silently
SetupTemperature();
// Replica Dimensions
ReplicaDimArray remdDim;
if ( SetupMultiD(remdDim) == -1 ) return TRAJIN_ERR;
// Set traj info: FIXME - no forces yet
SetCoordInfo( CoordinateInfo(ensembleSize, remdDim, nc_box, HasVelocities(),
HasTemperatures(), HasTimes(), false) );
if (debug_>1) NetcdfDebug();
//closeTraj();
// Close single thread for now
NC_close();
// Set up local ensemble parameters
# ifdef MPI
ensembleStart_ = Parallel::World().Rank();
ensembleEnd_ = Parallel::World().Rank() + 1;
# else
ensembleStart_ = 0;
ensembleEnd_ = ensembleSize;
# endif
// DEBUG: Print info for all ranks
WriteVIDs();
// Allocate float array
if (Coord_ != 0) delete[] Coord_;
Coord_ = new float[ Ncatom3() ];
return Ncframe();
}
// Traj_NcEnsemble::writeArray()
int Traj_NcEnsemble::writeArray(int set, FramePtrArray const& Farray) {
# ifdef HAS_PNETCDF
MPI_Offset pstart_[4];
MPI_Offset pcount_[4];
# define start_ pstart_
# define count_ pcount_
# endif
start_[0] = ncframe_; // Frame
start_[2] = 0; // Atoms
start_[3] = 0; // XYZ
count_[0] = 1; // Frame
count_[1] = 1; // Ensemble
count_[3] = 3; // XYZ
for (int member = ensembleStart_; member != ensembleEnd_; member++) {
//rprintf("DEBUG: Writing set %i, member %i\n", set+1, member);
# ifdef MPI
Frame* frm = Farray[0];
# else
Frame* frm = Farray[member];
# endif
start_[1] = member; // Ensemble
count_[2] = Ncatom(); // Atoms
// Write Coords
//WriteIndices(); // DEBUG
DoubleToFloat(Coord_, frm->xAddress());
# ifdef HAS_PNETCDF
if (ncmpi_put_vara_float_all(ncid_, coordVID_, start_, count_, Coord_))
# else
if (NC::CheckErr(nc_put_vara_float(ncid_, coordVID_, start_, count_, Coord_)))
# endif
{
mprinterr("Error: Netcdf Writing coords frame %i\n", set+1);
return 1;
}
// Write velocity.
if (velocityVID_ != -1) {
DoubleToFloat(Coord_, frm->vAddress());
# ifdef HAS_PNETCDF
if (ncmpi_put_vara_float_all(ncid_, velocityVID_, start_, count_, Coord_))
# else
if (NC::CheckErr(nc_put_vara_float(ncid_, velocityVID_, start_, count_, Coord_)) )
# endif
{
mprinterr("Error: Netcdf writing velocity frame %i\n", set+1);
return 1;
}
}
// Write box
if (cellLengthVID_ != -1) {
count_[2] = 3;
# ifdef HAS_PNETCDF
if (ncmpi_put_vara_double_all(ncid_,cellLengthVID_,start_,count_,frm->bAddress()))
# else
if (NC::CheckErr(nc_put_vara_double(ncid_,cellLengthVID_,start_,count_,frm->bAddress())) )
# endif
{
mprinterr("Error: Writing cell lengths frame %i.\n", set+1);
return 1;
}
# ifdef HAS_PNETCDF
if (ncmpi_put_vara_double_all(ncid_,cellAngleVID_,start_,count_,frm->bAddress()+3))
# else
if (NC::CheckErr(nc_put_vara_double(ncid_,cellAngleVID_,start_,count_,frm->bAddress()+3)))
# endif
{
mprinterr("Error: Writing cell angles frame %i.\n", set+1);
return 1;
}
}
// Write temperature
if (TempVID_!=-1) {
# ifdef HAS_PNETCDF
if (ncmpi_put_vara_double_all(ncid_,TempVID_,start_,count_,frm->tAddress()))
# else
if (NC::CheckErr(nc_put_vara_double(ncid_,TempVID_,start_,count_,frm->tAddress())))
# endif
{
mprinterr("Error: Writing temperature frame %i.\n", set+1);
return 1;
}
}
// Write indices
if (indicesVID_ != -1) {
count_[2] = remd_dimension_;
# ifdef HAS_PNETCDF
if (ncmpi_put_vara_int_all(ncid_,indicesVID_,start_,count_,frm->iAddress()))
# else
if (NC::CheckErr(nc_put_vara_int(ncid_,indicesVID_,start_,count_,frm->iAddress())))
# endif
{
mprinterr("Error: Writing indices frame %i.\n", set+1);
return 1;
}
}
}
# ifdef HAS_PNETCDF
//ncmpi_sync(ncid_);
# else
nc_sync(ncid_); // Necessary after every write??
# endif
++ncframe_;
# ifdef HAS_PNETCDF
// DEBUG
# undef start_
# undef count_
# endif
return 0;
}
// Traj_AmberRestartNC::writeFrame()
int Traj_AmberRestartNC::writeFrame(int set, double *X, double *V,double *box, double T) {
// Set up file for this set
bool V_present = (HasV() && V != 0);
std::string fname;
// Create filename for this set
// If just writing 1 frame dont modify output filename
if (singleWrite_)
fname = filename_.Full();
else
fname = NumberFilename(filename_.Full(), set+1);
if ( NC_create( fname.c_str(), NC_AMBERRESTART, Ncatom(), V_present,
HasBox(), HasT(), (time0_ >= 0), Title() ) )
return 1;
// write coords
start_[0] = 0;
start_[1] = 0;
count_[0] = Ncatom();
count_[1] = 3;
if (checkNCerr(nc_put_vara_double(ncid_,coordVID_,start_,count_,X)) ) {
mprinterr("Error: Netcdf restart Writing coordinates %i\n",set);
return 1;
}
// write velocity
if (V_present) {
mprintf("DEBUG: Writing V, VID=%i\n",velocityVID_);
if (checkNCerr(nc_put_vara_double(ncid_,velocityVID_,start_,count_,V)) ) {
mprinterr("Error: Netcdf restart writing velocity %i\n",set);
return 1;
}
}
// write box
if (cellLengthVID_ != -1) {
count_[0] = 3;
count_[1] = 0;
if (checkNCerr(nc_put_vara_double(ncid_,cellLengthVID_,start_,count_,box)) ) {
mprinterr("Error: Writing cell lengths.\n");
return 1;
}
if (checkNCerr(nc_put_vara_double(ncid_,cellAngleVID_,start_,count_, box+3)) ) {
mprinterr("Error: Writing cell angles.\n");
return 1;
}
}
// write time
if (timeVID_ != -1) {
restartTime_ = (time0_ + (double)set) * dt_;
if (checkNCerr(nc_put_var_double(ncid_,timeVID_,&restartTime_)) ) {
mprinterr("Error: Writing restart time.\n");
return 1;
}
}
// write temperature
if (TempVID_ != -1) {
if (checkNCerr(nc_put_var_double(ncid_,TempVID_,&T)) ) {
mprinterr("Error: Writing restart temperature.\n");
return 1;
}
}
//nc_sync(ncid_); // Necessary? File about to close anyway...
// Close file for this set
closeTraj();
return 0;
}