diff --git a/doc/src/compute_pressure.txt b/doc/src/compute_pressure.txt index 070376075e..b8d52b83de 100644 --- a/doc/src/compute_pressure.txt +++ b/doc/src/compute_pressure.txt @@ -22,7 +22,7 @@ keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {ks compute 1 all pressure thermo_temp compute 1 all pressure NULL pair bond -compute 1 all pressure NULL hybridpair lj/cut :pre +compute 1 all pressure NULL pair/hybrid lj/cut :pre [Description:] diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp index 16e56cb9df..d586b7d953 100644 --- a/src/compute_pressure.cpp +++ b/src/compute_pressure.cpp @@ -67,7 +67,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) : // process optional args - hybridpairflag = 0; + pairhybridflag = 0; if (narg == 4) { keflag = 1; pairflag = 1; @@ -81,7 +81,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) : int iarg = 4; while (iarg < narg) { if (strcmp(arg[iarg],"ke") == 0) keflag = 1; - else if (strcmp(arg[iarg],"hybridpair") == 0) { + else if (strcmp(arg[iarg],"pair/hybrid") == 0) { int n = strlen(arg[++iarg]) + 1; if (lmp->suffix) n += strlen(lmp->suffix) + 1; pstyle = new char[n]; @@ -100,17 +100,17 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) : // check if pair style with and without suffix exists - hybridpair = (Pair *) force->pair_match(pstyle,1,nsub); - if (!hybridpair && lmp->suffix) { + pairhybrid = (Pair *) force->pair_match(pstyle,1,nsub); + if (!pairhybrid && lmp->suffix) { strcat(pstyle,"/"); strcat(pstyle,lmp->suffix); - hybridpair = (Pair *) force->pair_match(pstyle,1,nsub); + pairhybrid = (Pair *) force->pair_match(pstyle,1,nsub); } - if (!hybridpair) + if (!pairhybrid) error->all(FLERR,"Unrecognized pair style in compute pressure command"); - hybridpairflag = 1; + pairhybridflag = 1; } else if (strcmp(arg[iarg],"pair") == 0) pairflag = 1; else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1; @@ -173,7 +173,7 @@ void ComputePressure::init() nvirial = 0; vptr = NULL; - if (hybridpairflag && force->pair) nvirial++; + if (pairhybridflag && force->pair) nvirial++; if (pairflag && force->pair) nvirial++; if (bondflag && atom->molecular && force->bond) nvirial++; if (angleflag && atom->molecular && force->angle) nvirial++; @@ -186,10 +186,10 @@ void ComputePressure::init() if (nvirial) { vptr = new double*[nvirial]; nvirial = 0; - if (hybridpairflag && force->pair) { + if (pairhybridflag && force->pair) { PairHybrid *ph = (PairHybrid *) force->pair; ph->no_virial_fdotr_compute = 1; - vptr[nvirial++] = hybridpair->virial; + vptr[nvirial++] = pairhybrid->virial; } if (pairflag && force->pair) vptr[nvirial++] = force->pair->virial; if (bondflag && force->bond) vptr[nvirial++] = force->bond->virial; diff --git a/src/compute_pressure.h b/src/compute_pressure.h index 2982271390..76a4066179 100644 --- a/src/compute_pressure.h +++ b/src/compute_pressure.h @@ -41,8 +41,8 @@ class ComputePressure : public Compute { Compute *temperature; char *id_temp; double virial[6]; - int hybridpairflag; - class Pair *hybridpair; + int pairhybridflag; + class Pair *pairhybrid; int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag; int fixflag,kspaceflag;