diff --git a/_sources/driver_tutorial.md.txt b/_sources/driver_tutorial.md.txt index dd5517c..e976af4 100644 --- a/_sources/driver_tutorial.md.txt +++ b/_sources/driver_tutorial.md.txt @@ -315,10 +315,19 @@ When using MDI, we retrieve data from the engine by sending a command to the eng The first command we use is the `mdi.MDI_Send_Command` function. The argument to this function is the command to send and the engine we would like to send the command to. When using `MDI_Send_Command`, we use `<` to tell the engine to send data to the driver, and `>` to tell the driver to send data to the engine. - For example, to get the number of atoms in the system, we first call `mdi.MDI_Send_Command("Sending and Receiving Datamdi.MDI_Send_Command function. The argument to this function is the command to send and the engine we would like to send the command to. -When using MDI_Send_Command, we use < to tell the engine to send data to the driver, and > to tell the driver to send data to the engine.

-

For example, to get the number of atoms in the system, we first call mdi.MDI_Send_Command("<NATOMS", lammps) to tell LAMMPS to send the number of atoms. -Then, we call mdi.MDI_Recv to receive the data. -When using mdi.MDI_Recv, we have to tell MDI how many values we expect to get back and the data type for the value or values we expect to receive.

+When using MDI_Send_Command, we use < to tell the engine to send data to the driver, and > to tell the driver to send data to the engine. +For example, to get the number of atoms in the system, we first call mdi.MDI_Send_Command("<NATOMS", lammps) to tell LAMMPS to send the number of atoms.

+

After we have sent the command to the engine, we have to retrieve the data. +This is done with the mdi.MDI_Recv function. +When using mdi.MDI_Recv, we have to tell MDI how many values we expect to get back and the data type for the value or values we expect to receive. +They syntax is

+
mdi.MDI_Recv(EXPECTED_NUMBER_OF_VALUES, DATA_TYPE, ENGINE_COMMUNICATOR)
+
+
+

The expected data types are defined in the MDI library. +For example, mdi.MDI_INT is the data type for an integer, and mdi.MDI_DOUBLE is the data type for a double (decimal) value.

Add the following code to the # Perform the simulation section to get the number of atoms in the system:

@@ -739,11 +746,13 @@

Sending and Receiving Datamdi.MDI_Send_Command("<NATOMS", lammps)). After that, we receive the number of atoms from LAMMPS. Using mdi.MDI_Recv, we tell lammps we are expecting 1 value for natoms and that its data type is an integer.

+

These set of commands first tells LAMMPS to send the number of atoms in the system (mdi.MDI_Send_Command("<NATOMS", lammps)). +After that, we receive the number of atoms from LAMMPS. Using mdi.MDI_Recv, we tell lammps we are expecting 1 value for natoms and that its data type is an integer.

Check Your Understanding

Retrieve the box vectors from LAMMPS and print it to the screen.

-

The command to get the box vectors is <CELL. You expect this to contain 9 values (3 for each dimension).

+

The command to get the box vectors is <CELL. You expect this to contain 9 values (3 for each dimension). +The data type we expect is an mdi.MDI_DOUBLE.

Solution

# Get the box size from LAMMPS  
diff --git a/searchindex.js b/searchindex.js
index ca343bf..40a379a 100644
--- a/searchindex.js
+++ b/searchindex.js
@@ -1 +1 @@
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