109 if (scaling != 0.)
for (
int localID=0; localID<
numAtoms; ++localID)
113 #ifndef MEM_OPT_VERSION
125 refPos += currentTime * moveVel;
140 Vector vpos = refPos - Rij;
144 if (!consSelectX) {Rij.
x=0.0;}
145 if (!consSelectY) {Rij.y=0.0;}
146 if (!consSelectZ) {Rij.z=0.0;}
166 for (
int k=0; k<consExp; ++k)
185 virial +=
outer(Rij,vpos);
zVector sphericalConstrCenter
#define ADD_TENSOR_OBJECT(R, RL, D)
SimParameters * simParameters
BigReal constraintScaling
SubmitReduction * willSubmit(int setID, int size=-1)
static ReductionMgr * Object(void)
BigReal length(void) const
Bool sphericalConstraintsOn
SubmitReduction * reduction
virtual void doForce(FullAtom *p, Results *r)
ComputeRestraints(ComputeID c, PatchID pid)
virtual ~ComputeRestraints()
Vector delta(const Position &pos1, const Position &pos2) const
Tensor outer(const Vector &v1, const Vector &v2)
Bool is_atom_constrained(int atomnum) const
void get_cons_params(Real &k, Vector &refPos, int atomnum) const
#define ADD_VECTOR_OBJECT(R, RL, D)