ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@371 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2007-03-08 00:54:02 +00:00
parent a70ee2eadc
commit 9e1f8bcd6a
64 changed files with 1785 additions and 772 deletions
Download Patch File Download Diff File Expand all files Collapse all files

23
src/dump_dcd.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Naveen Michaud-Agrawal (Johns Hopkins U)
------------------------------------------------------------------------- */
#include "math.h"
#include "inttypes.h"
#include "stdio.h"
#include "time.h"
@ -133,14 +134,26 @@ void DumpDCD::write_header(int n)
nframes = 0;
}
// dim[134] = angle cosines of periodic box
// dim[] = size and angle cosines of orthogonal or triclinic box
// dim[1] = alpha = cosine of angle between b and c
// dim[3] = beta = cosine of angle between a and c
// dim[4] = gamma = cosine of angle between a and b
// 48 = 6 doubles
double dim[6];
dim[0] = domain->boxxhi - domain->boxxlo;
dim[2] = domain->boxyhi - domain->boxylo;
dim[5] = domain->boxzhi - domain->boxzlo;
dim[1] = dim[3] = dim[4] = 0.0;
dim[0] = domain->xprd;
dim[2] = domain->yprd;
dim[5] = domain->zprd;
if (domain->triclinic == 0) dim[1] = dim[3] = dim[4] = 0.0;
else {
double *h = domain->h;
double alen = h[0];
double blen = sqrt(h[5]*h[5] + h[1]*h[1]);
double clen = sqrt(h[4]*h[4] + h[3]*h[3] + h[2]*h[2]);
dim[1] = (h[5]*h[4] + h[1]*h[3]) / blen/clen;
dim[3] = (h[0]*h[4]) / alen/clen;
dim[4] = (h[0]*h[5]) / alen/blen;
}
uint32_t out_integer = 48;
fwrite(&out_integer,sizeof(uint32_t),1,fp);