DIMENSIONS#

Retrieve simulation cell dimensionality (periodic or non-periodic).

<DIMENSIONS#

Retrieve simulation cell dimensions.

Datatype: MDI_INIT
Quantity: 3

The engine sends basic information about the dimensionality of its system to the driver. For each of its three cell vectors (see the <CELL command) the engine sends an integer that indicates whether that dimension is represented as periodic, non-periodic, or not represented at all (in the case of 1d or 2d systems).

The possible values for each cell vector are:

0: Not represented
1: Non-periodic
2: Periodic

Examples#

Python

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

# receive the cell dimensions from the engine
mdi.MDI_Send_Command("<DIMENSIONS", mdi_engine)
dimensions = mdi.MDI_Recv(3, mdi.MDI_INT, mdi_engine)

Python (NumPy)

import mdi
import numpy as np

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

# create a buffer to hold the cell dimensions
dimensions = np.empty(3, dtype=int)

# receive the cell dimensions from the engine
mdi.MDI_Send_Command("<DIMENSIONS", mdi_engine)
mdi.MDI_Recv(3, mdi.MDI_INT, mdi_engine, buf=dimensions)

C++

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

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

// create a buffer to hold the cell dimensions
std::vector<int> dimensions(3);

// receive the cell dimensions from the engine
MDI_Send_Command("<DIMENSIONS", mdi_engine);
MDI_Recv(dimensions.data(), 3, MDI_INT, mdi_engine)