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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10661 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-08-23 14:29:56 +00:00
parent 9e6e3ea344
commit 0bf07f466d
5 changed files with 6 additions and 1 deletions
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3
src/KSPACE/pppm.cpp
View File

@ -232,7 +232,8 @@ void PPPM::init()
int typeA = *p_typeA;
int typeB = *p_typeB;
if (force->angle == NULL || force->bond == NULL)
if (force->angle == NULL || force->bond == NULL ||
force->angle->setflag == NULL || force->bond->setflag == NULL)
error->all(FLERR,"Bond and angle potentials must be defined for TIP4P");
if (typeA < 1 || typeA > atom->nangletypes ||
force->angle->setflag[typeA] == 0)

1
src/angle.cpp
View File

@ -38,6 +38,7 @@ Angle::Angle(LAMMPS *lmp) : Pointers(lmp)
maxeatom = maxvatom = 0;
eatom = NULL;
vatom = NULL;
setflag = NULL;
datamask = ALL_MASK;
datamask_ext = ALL_MASK;

1
src/bond.cpp
View File

@ -39,6 +39,7 @@ Bond::Bond(LAMMPS *lmp) : Pointers(lmp)
maxeatom = maxvatom = 0;
eatom = NULL;
vatom = NULL;
setflag = NULL;
datamask = ALL_MASK;
datamask_ext = ALL_MASK;

1
src/dihedral.cpp
View File

@ -39,6 +39,7 @@ Dihedral::Dihedral(LAMMPS *lmp) : Pointers(lmp)
maxeatom = maxvatom = 0;
eatom = NULL;
vatom = NULL;
setflag = NULL;
datamask = ALL_MASK;
datamask_ext = ALL_MASK;

1
src/improper.cpp
View File

@ -36,6 +36,7 @@ Improper::Improper(LAMMPS *lmp) : Pointers(lmp)
maxeatom = maxvatom = 0;
eatom = NULL;
vatom = NULL;
setflag = NULL;
datamask = ALL_MASK;
datamask_ext = ALL_MASK;