cosmetic
This commit is contained in:
@ -1,8 +1,8 @@
|
|||||||
/*
|
/*
|
||||||
* This function fills in the keyword field, the number of members for each
|
* This function fills in the keyword field, the number of members for each
|
||||||
* item and the number of parameters for each item
|
* item and the number of parameters for each item
|
||||||
*
|
*
|
||||||
*/
|
*/
|
||||||
|
|
||||||
#include "msi2lmp.h"
|
#include "msi2lmp.h"
|
||||||
#include "Forcefield.h"
|
#include "Forcefield.h"
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
/*
|
/*
|
||||||
* This function opens the .car file and extracts coordinate information
|
* This function opens the .car file and extracts coordinate information
|
||||||
* into the atoms Atom structure
|
* into the atoms Atom structure
|
||||||
*/
|
*/
|
||||||
|
|
||||||
#include "msi2lmp.h"
|
#include "msi2lmp.h"
|
||||||
|
|
||||||
|
|||||||
@ -1,9 +1,8 @@
|
|||||||
/*
|
/*
|
||||||
* This routine reads the data from a .frc forcefield file and stores it in
|
* This routine reads the data from a .frc forcefield file and stores it in
|
||||||
* dynamically allocated memory. This allows for fast searches of the
|
* dynamically allocated memory. This allows for fast searches of the
|
||||||
* file.
|
* file.
|
||||||
*
|
*/
|
||||||
*/
|
|
||||||
|
|
||||||
#include "msi2lmp.h"
|
#include "msi2lmp.h"
|
||||||
#include "Forcefield.h"
|
#include "Forcefield.h"
|
||||||
|
|||||||
@ -1,10 +1,9 @@
|
|||||||
/******************************
|
/******************************
|
||||||
*
|
*
|
||||||
* This function opens the .mdf file and extracts connectivity information
|
* This function opens the .mdf file and extracts connectivity information
|
||||||
* into the atoms Atom structure. It also updates the charge from the .car
|
* 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.
|
* file because the charge in the .mdf file has more significant figures.
|
||||||
*
|
*/
|
||||||
*/
|
|
||||||
|
|
||||||
#include "msi2lmp.h"
|
#include "msi2lmp.h"
|
||||||
|
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
/*
|
/*
|
||||||
* 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"
|
#include "msi2lmp.h"
|
||||||
|
|
||||||
|
|||||||
Reference in New Issue
Block a user