From 7cd7cda2d4b7abc1b5ff34baa2c17fda74825a6c Mon Sep 17 00:00:00 2001
From: Anders Hafreager <andershaf@gmail.com>
Date: Mon, 7 Nov 2016 20:22:04 +0100
Subject: [PATCH] Initialize pointers in RIGID and SHOCK
---
src/RIGID/compute_erotate_rigid.cpp | 2 +-
src/RIGID/compute_ke_rigid.cpp | 2 +-
src/RIGID/compute_rigid_local.cpp | 3 +--
src/RIGID/fix_ehex.cpp | 7 ++++---
src/RIGID/fix_ehex.h | 14 +++++++-------
src/RIGID/fix_rigid.cpp | 11 ++++++++++-
src/RIGID/fix_rigid_nh.cpp | 7 ++++++-
src/RIGID/fix_rigid_nh_small.cpp | 7 ++++++-
src/RIGID/fix_rigid_small.cpp | 7 ++++++-
src/RIGID/fix_shake.cpp | 11 ++++++++++-
src/SHOCK/fix_append_atoms.cpp | 3 ++-
src/SHOCK/fix_msst.cpp | 4 +++-
src/SHOCK/fix_nphug.cpp | 2 +-
src/SHOCK/fix_wall_piston.cpp | 2 +-
14 files changed, 59 insertions(+), 23 deletions(-)
diff --git a/src/RIGID/compute_erotate_rigid.cpp b/src/RIGID/compute_erotate_rigid.cpp
index 1659231ffb..e31565cb60 100644
--- a/src/RIGID/compute_erotate_rigid.cpp
+++ b/src/RIGID/compute_erotate_rigid.cpp
@@ -27,7 +27,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeERotateRigid::ComputeERotateRigid(LAMMPS *lmp, int narg, char **arg) :
- Compute(lmp, narg, arg)
+ Compute(lmp, narg, arg), rfix(NULL)
{
if (narg != 4) error->all(FLERR,"Illegal compute erotate/rigid command");
diff --git a/src/RIGID/compute_ke_rigid.cpp b/src/RIGID/compute_ke_rigid.cpp
index f278b7c96d..2db756140f 100644
--- a/src/RIGID/compute_ke_rigid.cpp
+++ b/src/RIGID/compute_ke_rigid.cpp
@@ -27,7 +27,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeKERigid::ComputeKERigid(LAMMPS *lmp, int narg, char **arg) :
- Compute(lmp, narg, arg)
+ Compute(lmp, narg, arg), rfix(NULL)
{
if (narg != 4) error->all(FLERR,"Illegal compute ke/rigid command");
diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp
index 9760945192..b746e5e6d5 100644
--- a/src/RIGID/compute_rigid_local.cpp
+++ b/src/RIGID/compute_rigid_local.cpp
@@ -33,7 +33,7 @@ enum{ID,MOL,MASS,X,Y,Z,XU,YU,ZU,VX,VY,VZ,FX,FY,FZ,IX,IY,IZ,
/* ---------------------------------------------------------------------- */
ComputeRigidLocal::ComputeRigidLocal(LAMMPS *lmp, int narg, char **arg) :
- Compute(lmp, narg, arg)
+ Compute(lmp, narg, arg), rstyle(NULL), idrigid(NULL), fixrigid(NULL)
{
if (narg < 5) error->all(FLERR,"Illegal compute rigid/local command");
@@ -90,7 +90,6 @@ ComputeRigidLocal::ComputeRigidLocal(LAMMPS *lmp, int narg, char **arg) :
ncount = nmax = 0;
vector = NULL;
array = NULL;
- fixrigid = NULL;
}
/* ---------------------------------------------------------------------- */
diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp
index c968887374..522076639b 100644
--- a/src/RIGID/fix_ehex.cpp
+++ b/src/RIGID/fix_ehex.cpp
@@ -49,7 +49,9 @@ enum{CONSTANT,EQUAL,ATOM};
/* ---------------------------------------------------------------------- */
-FixEHEX::FixEHEX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
+FixEHEX::FixEHEX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
+ idregion(NULL), x(NULL), f(NULL), v(NULL),
+ mass(NULL), rmass(NULL), type(NULL), scalingmask(NULL)
{
MPI_Comm_rank(world, &me);
@@ -73,8 +75,7 @@ FixEHEX::FixEHEX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
// optional args
iregion = -1;
- idregion = NULL;
-
+
// NOTE: constraints are deactivated by default
constraints = 0;
diff --git a/src/RIGID/fix_ehex.h b/src/RIGID/fix_ehex.h
index 3ae974fc0d..3220b77195 100644
--- a/src/RIGID/fix_ehex.h
+++ b/src/RIGID/fix_ehex.h
@@ -53,18 +53,18 @@ class FixEHEX : public Fix {
char *idregion;
int me;
- double ** x; // coordinates
- double ** f; // forces
- double ** v; // velocities
- double * mass; // masses
- double * rmass; // reduced masses
- int * type; // atom types
+ double **x; // coordinates
+ double **f; // forces
+ double **v; // velocities
+ double *mass; // masses
+ double *rmass; // reduced masses
+ int *type; // atom types
int nlocal; // number of local atoms
FixShake * fshake; // pointer to fix_shake/fix_rattle
int constraints; // constraints (0/1)
int cluster; // rescaling entire clusters (0/1)
int hex; // HEX mode (0/1)
- bool * scalingmask; // scalingmask[i] determines whether
+ bool *scalingmask; // scalingmask[i] determines whether
// the velocity of atom i is to be rescaled
};
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 8c1ecdacc9..e9c06dee5c 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -56,7 +56,16 @@ enum{ISO,ANISO,TRICLINIC};
/* ---------------------------------------------------------------------- */
FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
- Fix(lmp, narg, arg)
+ Fix(lmp, narg, arg), step_respa(NULL),
+ infile(NULL), nrigid(NULL), mol2body(NULL), body2mol(NULL),
+ body(NULL), displace(NULL), masstotal(NULL), xcm(NULL),
+ vcm(NULL), fcm(NULL), inertia(NULL), ex_space(NULL),
+ ey_space(NULL), ez_space(NULL), angmom(NULL), omega(NULL),
+ torque(NULL), quat(NULL), imagebody(NULL), fflag(NULL),
+ tflag(NULL), langextra(NULL), sum(NULL), all(NULL),
+ remapflag(NULL), xcmimage(NULL), eflags(NULL), orient(NULL),
+ dorient(NULL), id_dilate(NULL), random(NULL), avec_ellipsoid(NULL),
+ avec_line(NULL), avec_tri(NULL)
{
int i,ibody;
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index b5b349c12e..e67f376135 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -47,7 +47,12 @@ enum{ISO,ANISO,TRICLINIC}; // same as in FixRigid
/* ---------------------------------------------------------------------- */
FixRigidNH::FixRigidNH(LAMMPS *lmp, int narg, char **arg) :
- FixRigid(lmp, narg, arg)
+ FixRigid(lmp, narg, arg), conjqm(NULL), w(NULL),
+ wdti1(NULL), wdti2(NULL), wdti4(NULL), q_t(NULL), q_r(NULL),
+ eta_t(NULL), eta_r(NULL), eta_dot_t(NULL), eta_dot_r(NULL),
+ f_eta_t(NULL), f_eta_r(NULL), q_b(NULL), eta_b(NULL),
+ eta_dot_b(NULL), f_eta_b(NULL), rfix(NULL), id_temp(NULL),
+ id_press(NULL), temperature(NULL), pressure(NULL)
{
// error checks: could be moved up to FixRigid
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index 09d3b5de87..b08c80b626 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -50,7 +50,12 @@ enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
/* ---------------------------------------------------------------------- */
FixRigidNHSmall::FixRigidNHSmall(LAMMPS *lmp, int narg, char **arg) :
- FixRigidSmall(lmp, narg, arg)
+ FixRigidSmall(lmp, narg, arg), w(NULL), wdti1(NULL),
+ wdti2(NULL), wdti4(NULL), q_t(NULL), q_r(NULL), eta_t(NULL),
+ eta_r(NULL), eta_dot_t(NULL), eta_dot_r(NULL), f_eta_t(NULL),
+ f_eta_r(NULL), q_b(NULL), eta_b(NULL), eta_dot_b(NULL),
+ f_eta_b(NULL), rfix(NULL), id_temp(NULL), id_press(NULL),
+ temperature(NULL), pressure(NULL)
{
// error checks
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index bc2cd04bcc..4358793a33 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -67,7 +67,12 @@ enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
/* ---------------------------------------------------------------------- */
FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
- Fix(lmp, narg, arg)
+ Fix(lmp, narg, arg), step_respa(NULL),
+ infile(NULL), body(NULL), bodyown(NULL), bodytag(NULL), atom2body(NULL),
+ xcmimage(NULL), displace(NULL), eflags(NULL), orient(NULL), dorient(NULL),
+ avec_ellipsoid(NULL), avec_line(NULL), avec_tri(NULL), counts(NULL),
+ itensor(NULL), mass_body(NULL), langextra(NULL), random(NULL), id_dilate(NULL),
+ onemols(NULL), hash(NULL), bbox(NULL), ctr(NULL), idclose(NULL), rsqclose(NULL)
{
int i;
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index fe9116e446..5907a69b1f 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -49,7 +49,16 @@ FixShake *FixShake::fsptr;
/* ---------------------------------------------------------------------- */
FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
- Fix(lmp, narg, arg)
+ Fix(lmp, narg, arg), bond_flag(NULL), angle_flag(NULL),
+ type_flag(NULL), mass_list(NULL), bond_distance(NULL), angle_distance(NULL),
+ loop_respa(NULL), step_respa(NULL), x(NULL), v(NULL), f(NULL), ftmp(NULL),
+ vtmp(NULL), mass(NULL), rmass(NULL), type(NULL), shake_flag(NULL),
+ shake_atom(NULL), shake_type(NULL), xshake(NULL), nshake(NULL),
+ list(NULL), b_count(NULL), b_count_all(NULL), b_ave(NULL), b_max(NULL),
+ b_min(NULL), b_ave_all(NULL), b_max_all(NULL), b_min_all(NULL),
+ a_count(NULL), a_count_all(NULL), a_ave(NULL), a_max(NULL), a_min(NULL),
+ a_ave_all(NULL), a_max_all(NULL), a_min_all(NULL), atommols(NULL),
+ onemols(NULL)
{
MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs);
diff --git a/src/SHOCK/fix_append_atoms.cpp b/src/SHOCK/fix_append_atoms.cpp
index e14d88aad9..13aca77ca3 100644
--- a/src/SHOCK/fix_append_atoms.cpp
+++ b/src/SHOCK/fix_append_atoms.cpp
@@ -37,7 +37,8 @@ enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files
/* ---------------------------------------------------------------------- */
FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
- Fix(lmp, narg, arg)
+ Fix(lmp, narg, arg), randomx(NULL), randomt(NULL), basistype(NULL),
+ spatialid(NULL), gfactor1(NULL), gfactor2(NULL)
{
force_reneighbor = 1;
next_reneighbor = -1;
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index 42b8358602..c514a9f086 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -40,7 +40,9 @@ using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
- Fix(lmp, narg, arg)
+ Fix(lmp, narg, arg), old_velocity(NULL), rfix(NULL),
+ id_temp(NULL), id_press(NULL), id_pe(NULL), temperature(NULL),
+ pressure(NULL), pe(NULL), atoms_allocated(0)
{
if (narg < 4) error->all(FLERR,"Illegal fix msst command");
diff --git a/src/SHOCK/fix_nphug.cpp b/src/SHOCK/fix_nphug.cpp
index 7fc0f8a381..d28e9daf77 100644
--- a/src/SHOCK/fix_nphug.cpp
+++ b/src/SHOCK/fix_nphug.cpp
@@ -34,7 +34,7 @@ enum{ISO,ANISO,TRICLINIC}; // same as fix_nh.cpp
/* ---------------------------------------------------------------------- */
FixNPHug::FixNPHug(LAMMPS *lmp, int narg, char **arg) :
- FixNH(lmp, narg, arg)
+ FixNH(lmp, narg, arg), pe(NULL), id_pe(NULL)
{
// Prevent masses from being updated every timestep
diff --git a/src/SHOCK/fix_wall_piston.cpp b/src/SHOCK/fix_wall_piston.cpp
index 3513d6e759..7dff3d986f 100644
--- a/src/SHOCK/fix_wall_piston.cpp
+++ b/src/SHOCK/fix_wall_piston.cpp
@@ -33,7 +33,7 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */
FixWallPiston::FixWallPiston(LAMMPS *lmp, int narg, char **arg) :
- Fix(lmp, narg, arg)
+ Fix(lmp, narg, arg), randomt(NULL), gfactor1(NULL), gfactor2(NULL)
{
force_reneighbor = 1;
next_reneighbor = -1;
--
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