LABELS

Receive a label for each atom in the system.

<LABELS

Receive atom labels.

Datatype: MDI_CHAR
Quantity: MDI_LABEL_LENGTH * NATOMS
Format: An array of characters corresponding to the label of each atom in ascending order of atomic index, with each label consisting of MDI_LABEL_LENGTH characters and being padded with spaces where necessary.

The engine sends a label for each atom in its system. “Labels” are intended primarily for the purpose of providing a human-readable identifier for each of the atoms, and do not have a standardized physical meaning. It is recommended that the labels correspond to the element of each atom (i.e., “H”, “He”, “Li”, etc.), a name associated with atoms of a particular type (i.e., “Carboxyl_Hydrogen”, “Methyl_Hydrogen”), or a similarly descriptive term. The atom labels may correspond to a number identifier (i.e., “1”, “2”, “3”, etc.) in cases where more descriptive labels are not practical, but note that such labels must be represented using the MDI_CHAR data type, as indicated below. It is required that atoms having different physical properties (i.e., different force field terms in a molecular mechanics simulation or different nuclear charges in a quantum chemistry simulation) have different labels.

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 labels from the engine
mdi.MDI_Send_Command("<LABELS", mdi_engine)
labels = mdi.MDI_Recv(MDI_LABEL_LENGTH * natoms, mdi.MDI_CHAR, mdi_engine)

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 labels
std::<vector>char labels(MDI_LABEL_LENGTH * natoms);

// receive the atom labels from the engine
MDI_Send_Command("<LABELS", mdi_engine);
MDI_Recv(labels, MDI_LABEL_LENGTH * natoms, MDI_CHAR, mdi_engine)