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Name change hybridpair->pair/hybrid

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This commit is contained in:
Julien Devemy
2019-07-02 10:47:36 +02:00
parent 968335d4fd
commit 0761c4dbb9
3 changed files with 13 additions and 13 deletions
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2
doc/src/compute_pressure.txt
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@ -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 thermo_temp
compute 1 all pressure NULL pair bond 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:] [Description:]

20
src/compute_pressure.cpp
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@ -67,7 +67,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
// process optional args // process optional args
hybridpairflag = 0; pairhybridflag = 0;
if (narg == 4) { if (narg == 4) {
keflag = 1; keflag = 1;
pairflag = 1; pairflag = 1;
@ -81,7 +81,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
int iarg = 4; int iarg = 4;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"ke") == 0) keflag = 1; 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; int n = strlen(arg[++iarg]) + 1;
if (lmp->suffix) n += strlen(lmp->suffix) + 1; if (lmp->suffix) n += strlen(lmp->suffix) + 1;
pstyle = new char[n]; 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 // check if pair style with and without suffix exists
hybridpair = (Pair *) force->pair_match(pstyle,1,nsub); pairhybrid = (Pair *) force->pair_match(pstyle,1,nsub);
if (!hybridpair && lmp->suffix) { if (!pairhybrid && lmp->suffix) {
strcat(pstyle,"/"); strcat(pstyle,"/");
strcat(pstyle,lmp->suffix); 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"); 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],"pair") == 0) pairflag = 1;
else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1; else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1;
@ -173,7 +173,7 @@ void ComputePressure::init()
nvirial = 0; nvirial = 0;
vptr = NULL; vptr = NULL;
if (hybridpairflag && force->pair) nvirial++; if (pairhybridflag && force->pair) nvirial++;
if (pairflag && force->pair) nvirial++; if (pairflag && force->pair) nvirial++;
if (bondflag && atom->molecular && force->bond) nvirial++; if (bondflag && atom->molecular && force->bond) nvirial++;
if (angleflag && atom->molecular && force->angle) nvirial++; if (angleflag && atom->molecular && force->angle) nvirial++;
@ -186,10 +186,10 @@ void ComputePressure::init()
if (nvirial) { if (nvirial) {
vptr = new double*[nvirial]; vptr = new double*[nvirial];
nvirial = 0; nvirial = 0;
if (hybridpairflag && force->pair) { if (pairhybridflag && force->pair) {
PairHybrid *ph = (PairHybrid *) force->pair; PairHybrid *ph = (PairHybrid *) force->pair;
ph->no_virial_fdotr_compute = 1; ph->no_virial_fdotr_compute = 1;
vptr[nvirial++] = hybridpair->virial; vptr[nvirial++] = pairhybrid->virial;
} }
if (pairflag && force->pair) vptr[nvirial++] = force->pair->virial; if (pairflag && force->pair) vptr[nvirial++] = force->pair->virial;
if (bondflag && force->bond) vptr[nvirial++] = force->bond->virial; if (bondflag && force->bond) vptr[nvirial++] = force->bond->virial;

4
src/compute_pressure.h
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@ -41,8 +41,8 @@ class ComputePressure : public Compute {
Compute *temperature; Compute *temperature;
char *id_temp; char *id_temp;
double virial[6]; double virial[6];
int hybridpairflag; int pairhybridflag;
class Pair *hybridpair; class Pair *pairhybrid;
int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag; int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
int fixflag,kspaceflag; int fixflag,kspaceflag;