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@402 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2007-03-15 23:38:38 +00:00
parent ced2f61033
commit 3bf07918d4
19 changed files with 185 additions and 188 deletions
Download Patch File Download Diff File Expand all files Collapse all files

36
src/fix_nph.cpp
View File

@ -623,12 +623,12 @@ void FixNPH::box_dilate(int flag)
double oldlo,oldhi,ctr;
if (domain->xperiodic && p_flag[0]) {
oldlo = domain->boxxlo;
oldhi = domain->boxxhi;
oldlo = domain->boxlo[0];
oldhi = domain->boxhi[0];
ctr = 0.5 * (oldlo + oldhi);
domain->boxxlo = (oldlo-ctr)*dilation[0] + ctr;
domain->boxxhi = (oldhi-ctr)*dilation[0] + ctr;
domain->xprd = domain->boxxhi - domain->boxxlo;
domain->boxlo[0] = (oldlo-ctr)*dilation[0] + ctr;
domain->boxhi[0] = (oldhi-ctr)*dilation[0] + ctr;
domain->prd[0] = domain->xprd = domain->boxhi[0] - domain->boxlo[0];
if (dilate_partial) {
for (i = 0; i < n; i++)
if (mask[i] & groupbit)
@ -640,16 +640,16 @@ void FixNPH::box_dilate(int flag)
if (nrigid)
for (i = 0; i < nrigid; i++)
modify->fix[rfix[i]]->
dilate(0,oldlo,oldhi,domain->boxxlo,domain->boxxhi);
dilate(0,oldlo,oldhi,domain->boxlo[0],domain->boxhi[0]);
}
if (domain->yperiodic && p_flag[1]) {
oldlo = domain->boxylo;
oldhi = domain->boxyhi;
oldlo = domain->boxlo[1];
oldhi = domain->boxhi[1];
ctr = 0.5 * (oldlo + oldhi);
domain->boxylo = (oldlo-ctr)*dilation[1] + ctr;
domain->boxyhi = (oldhi-ctr)*dilation[1] + ctr;
domain->yprd = domain->boxyhi - domain->boxylo;
domain->boxlo[1] = (oldlo-ctr)*dilation[1] + ctr;
domain->boxhi[1] = (oldhi-ctr)*dilation[1] + ctr;
domain->prd[1] = domain->yprd = domain->boxhi[1] - domain->boxlo[1];
if (dilate_partial) {
for (i = 0; i < n; i++)
if (mask[i] & groupbit)
@ -661,16 +661,16 @@ void FixNPH::box_dilate(int flag)
if (nrigid)
for (i = 0; i < nrigid; i++)
modify->fix[rfix[i]]->
dilate(1,oldlo,oldhi,domain->boxylo,domain->boxyhi);
dilate(1,oldlo,oldhi,domain->boxlo[1],domain->boxhi[1]);
}
if (domain->zperiodic && p_flag[2]) {
oldlo = domain->boxzlo;
oldhi = domain->boxzhi;
oldlo = domain->boxlo[2];
oldhi = domain->boxhi[2];
ctr = 0.5 * (oldlo + oldhi);
domain->boxzlo = (oldlo-ctr)*dilation[2] + ctr;
domain->boxzhi = (oldhi-ctr)*dilation[2] + ctr;
domain->zprd = domain->boxzhi - domain->boxzlo;
domain->boxlo[2] = (oldlo-ctr)*dilation[2] + ctr;
domain->boxhi[2] = (oldhi-ctr)*dilation[2] + ctr;
domain->prd[2] = domain->zprd = domain->boxhi[2] - domain->boxlo[2];
if (dilate_partial) {
for (i = 0; i < n; i++)
if (mask[i] & groupbit)
@ -682,7 +682,7 @@ void FixNPH::box_dilate(int flag)
if (nrigid)
for (i = 0; i < nrigid; i++)
modify->fix[rfix[i]]->
dilate(2,oldlo,oldhi,domain->boxzlo,domain->boxzhi);
dilate(2,oldlo,oldhi,domain->boxlo[2],domain->boxhi[2]);
}
}