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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@937 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-10-03 16:22:30 +00:00
parent 92ff097469
commit 9be7620ace
96 changed files with 3347 additions and 3735 deletions
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13
src/update.cpp
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@ -41,19 +41,16 @@ Update::Update(LAMMPS *lmp) : Pointers(lmp)
firststep = laststep = 0;
beginstep = endstep = 0;
maxpair = 0;
f_pair = NULL;
unit_style = NULL;
set_units("lj");
str = "verlet";
str = (char *) "verlet";
n = strlen(str) + 1;
integrate_style = new char[n];
strcpy(integrate_style,str);
integrate = new Verlet(lmp,0,NULL);
str = "cg";
str = (char *) "cg";
n = strlen(str) + 1;
minimize_style = new char[n];
strcpy(minimize_style,str);
@ -64,8 +61,6 @@ Update::Update(LAMMPS *lmp) : Pointers(lmp)
Update::~Update()
{
memory->destroy_2d_double_array(f_pair);
delete [] unit_style;
delete [] integrate_style;
@ -93,7 +88,7 @@ void Update::init()
/* ---------------------------------------------------------------------- */
void Update::set_units(char *style)
void Update::set_units(const char *style)
{
// physical constants from:
// http://physics.nist.gov/cuu/Constants/Table/allascii.txt
@ -190,7 +185,7 @@ void Update::create_minimize(int narg, char **arg)
int Update::memory_usage()
{
int bytes = maxpair*3 * sizeof(double);
int bytes = 0;
if (whichflag == 0) bytes += integrate->memory_usage();
else if (whichflag == 1) bytes += minimize->memory_usage();
return bytes;