MASSES

Retrieve atom masses.

<MASSES

Receive atom masses

Datatype: MDI_DOUBLE
Quantity: NATOMS

The engine sends the driver the mass of each of the atoms.

Examples

Python

import mdi

# connect to the engine
mdi_engine = mdi.MDI_Accept_Communicator()

# get the number of atoms
mdi.MDI_Send_Command("<NATOMS", mdi_engine)
natoms = mdi.MDI_Recv(1, mdi.MDI_INT, mdi_engine)

# receive the atom masses from the engine
mdi.MDI_Send_Command("<MASSES", mdi_engine)
masses = mdi.MDI_Recv(natoms, mdi.MDI_DOUBLE, mdi_engine)

Python (NumPy)

import mdi
import numpy as np

# connect to the engine
mdi_engine = mdi.MDI_Accept_Communicator()

# get the number of atoms
mdi.MDI_Send_Command("<NATOMS", mdi_engine)
natoms = mdi.MDI_Recv(1, mdi.MDI_INT, mdi_engine)

# create a buffer to hold the atom masses
masses = np.zeros(natoms, dtype=float)

# receive the atom masses from the engine
mdi.MDI_Send_Command("<MASSES", mdi_engine)
mdi.MDI_Recv(natoms, mdi.MDI_DOUBLE, mdi_engine, buf=masses)

C++

#include "mdi.h"
#include <vector>

// connect to the engine
MDI_Comm mdi_engine = MDI_Accept_Communicator();

// get the number of atoms
int natoms;
MDI_Send_Command("<NATOMS", mdi_engine);
MDI_Recv(&natoms, 1, MDI_INT, mdi_engine);

// create a buffer to hold the atom masses
std::vector<double> masses(natoms);

// receive the atom masses from the engine
MDI_Send_Command("<MASSES", mdi_engine);
MDI_Recv(masses.data(), natoms, MDI_DOUBLE, mdi_engine)