update neighbor list requests with default settings

This commit is contained in:
Axel Kohlmeyer
2022-03-08 06:34:18 -05:00
parent 028c8b5d27
commit deb694745b
16 changed files with 20 additions and 29 deletions

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@ -18,7 +18,6 @@
#include "comm.h"
#include "error.h"
#include "group.h"
#include "neigh_request.h"
#include "neighbor.h"
#include "ATC_Method.h"
@ -558,11 +557,7 @@ int FixATC::modify_param(int narg, char** arg)
void FixATC::init()
{
// Guarantee construction of full neighborlist
int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->fix = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
neighbor->add_request(this, NeighConst::REQ_FULL);
// create computes, if necessary
atc_->init_computes();

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@ -422,7 +422,7 @@ void PairBodyNparticle::init_style()
error->all(FLERR,"Pair body/nparticle requires body style nparticle");
bptr = (BodyNparticle *) avec->bptr;
neighbor->request(this,instance_me);
neighbor->add_request(this);
}
/* ----------------------------------------------------------------------

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@ -427,7 +427,7 @@ void PairBodyRoundedPolygon::init_style()
error->all(FLERR,"Pair body/rounded/polygon requires "
"ghost atoms store velocity");
neighbor->request(this);
neighbor->add_request(this);
// find the maximum enclosing radius for each atom type

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@ -406,7 +406,7 @@ void PairBodyRoundedPolyhedron::init_style()
error->all(FLERR,"Pair body/rounded/polyhedron requires "
"ghost atoms store velocity");
neighbor->request(this);
neighbor->add_request(this);
// find the maximum enclosing radius for each atom type

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@ -315,7 +315,7 @@ void PairMEAM::init_style()
// need a full and a half neighbor list
neighbor->add_request(this, NeighConst::REQ_FULL)->set_id(1);
neighbor->add_request(this, NeighConst::REQ_DEFAULT)->set_id(2);
neighbor->add_request(this)->set_id(2);
}
/* ----------------------------------------------------------------------

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@ -490,17 +490,15 @@ void PairLJCutTIP4PCut::init_style()
if (atom->tag_enable == 0)
error->all(FLERR,"Pair style lj/cut/tip4p/cut requires atom IDs");
if (!force->newton_pair)
error->all(FLERR,
"Pair style lj/cut/tip4p/cut requires newton pair on");
error->all(FLERR,"Pair style lj/cut/tip4p/cut requires newton pair on");
if (!atom->q_flag)
error->all(FLERR,
"Pair style lj/cut/tip4p/cut requires atom attribute q");
error->all(FLERR,"Pair style lj/cut/tip4p/cut requires atom attribute q");
if (force->bond == nullptr)
error->all(FLERR,"Must use a bond style with TIP4P potential");
if (force->angle == nullptr)
error->all(FLERR,"Must use an angle style with TIP4P potential");
neighbor->request(this,instance_me);
neighbor->add_request(this);
// set alpha parameter

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@ -419,17 +419,15 @@ void PairTIP4PCut::init_style()
if (atom->tag_enable == 0)
error->all(FLERR,"Pair style tip4p/cut requires atom IDs");
if (!force->newton_pair)
error->all(FLERR,
"Pair style tip4p/cut requires newton pair on");
error->all(FLERR,"Pair style tip4p/cut requires newton pair on");
if (!atom->q_flag)
error->all(FLERR,
"Pair style tip4p/cut requires atom attribute q");
error->all(FLERR,"Pair style tip4p/cut requires atom attribute q");
if (force->bond == nullptr)
error->all(FLERR,"Must use a bond style with TIP4P potential");
if (force->angle == nullptr)
error->all(FLERR,"Must use an angle style with TIP4P potential");
neighbor->request(this,instance_me);
neighbor->request(this);
// set alpha parameter

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@ -341,7 +341,7 @@ void PairLJSwitch3CoulGaussLong::init_style()
error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
neighbor->request(this,instance_me);
neighbor->add_request(this);
// setup force tables

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@ -343,7 +343,7 @@ void PairMM3Switch3CoulGaussLong::init_style()
error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
neighbor->request(this,instance_me);
neighbor->add_request(this);
// setup force tables

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@ -326,7 +326,7 @@ void Pair::reinit()
void Pair::init_style()
{
neighbor->add_request(this, NeighConst::REQ_DEFAULT);
neighbor->add_request(this);
}
/* ----------------------------------------------------------------------

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@ -264,7 +264,7 @@ void PairBuckCoulCut::init_style()
{
if (!atom->q_flag) error->all(FLERR, "Pair style buck/coul/cut requires atom attribute q");
neighbor->add_request(this, NeighConst::REQ_DEFAULT);
neighbor->add_request(this);
}
/* ----------------------------------------------------------------------

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@ -201,7 +201,7 @@ void PairCoulCut::init_style()
{
if (!atom->q_flag) error->all(FLERR, "Pair style coul/cut requires atom attribute q");
neighbor->add_request(this, NeighConst::REQ_DEFAULT);
neighbor->add_request(this);
}
/* ----------------------------------------------------------------------

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@ -203,7 +203,7 @@ void PairCoulDSF::init_style()
{
if (!atom->q_flag) error->all(FLERR, "Pair style coul/dsf requires atom attribute q");
neighbor->add_request(this, NeighConst::REQ_DEFAULT);
neighbor->add_request(this);
cut_coulsq = cut_coul * cut_coul;
double erfcc = erfc(alpha * cut_coul);

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@ -205,7 +205,7 @@ void PairCoulWolf::init_style()
{
if (!atom->q_flag) error->all(FLERR, "Pair coul/wolf requires atom attribute q");
neighbor->add_request(this, NeighConst::REQ_DEFAULT);
neighbor->add_request(this);
cut_coulsq = cut_coul * cut_coul;
}

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@ -254,7 +254,7 @@ void PairLJCutCoulCut::init_style()
{
if (!atom->q_flag) error->all(FLERR, "Pair style lj/cut/coul/cut requires atom attribute q");
neighbor->add_request(this, NeighConst::REQ_DEFAULT);
neighbor->add_request(this);
}
/* ----------------------------------------------------------------------

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@ -236,7 +236,7 @@ void PairZBL::coeff(int narg, char **arg)
void PairZBL::init_style()
{
neighbor->add_request(this, NeighConst::REQ_DEFAULT);
neighbor->add_request(this);
cut_innersq = cut_inner * cut_inner;
cut_globalsq = cut_global * cut_global;