This commit is contained in:
Axel Kohlmeyer
2023-12-02 08:53:20 -05:00
parent cace83e30d
commit 2970d73d22
5 changed files with 18 additions and 20 deletions

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@ -1,8 +1,8 @@
/*
* This function fills in the keyword field, the number of members for each
* item and the number of parameters for each item
*
*/
* This function fills in the keyword field, the number of members for each
* item and the number of parameters for each item
*
*/
#include "msi2lmp.h"
#include "Forcefield.h"

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/*
* This function opens the .car file and extracts coordinate information
* into the atoms Atom structure
*/
* This function opens the .car file and extracts coordinate information
* into the atoms Atom structure
*/
#include "msi2lmp.h"

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/*
* This routine reads the data from a .frc forcefield file and stores it in
* dynamically allocated memory. This allows for fast searches of the
* file.
*
*/
* This routine reads the data from a .frc forcefield file and stores it in
* dynamically allocated memory. This allows for fast searches of the
* file.
*/
#include "msi2lmp.h"
#include "Forcefield.h"

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/******************************
*
* This function opens the .mdf file and extracts connectivity information
* into the atoms Atom structure. It also updates the charge from the .car
* file because the charge in the .mdf file has more significant figures.
*
*/
*
* This function opens the .mdf file and extracts connectivity information
* into the atoms Atom structure. It also updates the charge from the .car
* file because the charge in the .mdf file has more significant figures.
*/
#include "msi2lmp.h"

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/*
* This function creates and writes the data file to be used with LAMMPS
*/
* This function creates and writes the data file to be used with LAMMPS
*/
#include "msi2lmp.h"