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Added code to create pressure compute snap_press behind the scenes

This commit is contained in:
Aidan Thompson 2019-11-18 23:51:08 -07:00
parent 11961084ce
commit 59af51ca91
2 changed files with 11 additions and 1 deletions
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1
examples/snap/in.snap.compute
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@ -70,7 +70,6 @@ compute vbsum all reduce sum c_vb[*]
# set up new-style global compute
compute snap all snap ${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag 0 bzeroflag 0 switchflag 0
compute snap_press all pressure NULL virial
fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector
thermo 100

11
src/SNAP/compute_snap.cpp
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@ -207,10 +207,21 @@ void ComputeSnap::init()
// add compute for reference virial tensor
char *id_virial = (char *) "snap_press";
char **newarg = new char*[5];
newarg[0] = id_virial;
newarg[1] = (char *) "all";
newarg[2] = (char *) "pressure";
newarg[3] = (char *) "NULL";
newarg[4] = (char *) "virial";
modify->add_compute(5,newarg);
delete [] newarg;
int ivirial = modify->find_compute(id_virial);
if (ivirial == -1)
error->all(FLERR,"compute snap requires that compute snap_press exists.");
c_virial = modify->compute[ivirial];
}