// Use this for initialization
void Awake()
{
nonbonding = new NonBonding();
vdws = new List <VdW> ();
stretches = new List <Stretch> ();
bends = new List <Bend> ();
torsions = new List <Torsion> ();
improperTorsions = new List <ImproperTorsion> ();
dielectricConstant = 1f;
}
public void UpdateParameters(Parameters other, bool replace = false)
{
if (replace)
{
this.nonbonding = other.nonbonding;
}
for (int otherIndex = 0; otherIndex < other.vdws.Count; otherIndex++)
{
int thisIndex = IndexVdW(other.vdws [otherIndex]);
if (thisIndex == -1)
{
this.vdws.Add(other.vdws [otherIndex].Copy());
}
else if (replace)
{
this.vdws [thisIndex] = other.vdws [otherIndex].Copy();
}
}
for (int otherIndex = 0; otherIndex < other.stretches.Count; otherIndex++)
{
int thisIndex = IndexStretch(other.stretches [otherIndex]);
if (thisIndex == -1)
{
this.stretches.Add(other.stretches [otherIndex].Copy());
}
else if (replace)
{
this.stretches [thisIndex] = other.stretches [otherIndex].Copy();
}
}
for (int otherIndex = 0; otherIndex < other.bends.Count; otherIndex++)
{
int thisIndex = IndexBend(other.bends [otherIndex]);
if (thisIndex == -1)
{
this.bends.Add(other.bends [otherIndex].Copy());
}
else if (replace)
{
this.bends [thisIndex] = other.bends [otherIndex].Copy();
}
}
for (int otherIndex = 0; otherIndex < other.torsions.Count; otherIndex++)
{
int thisIndex = IndexTorsion(other.torsions [otherIndex]);
if (thisIndex == -1)
{
Debug.Log("New Torsion: " + other.torsions [otherIndex].ToString());
this.torsions.Add(other.torsions [otherIndex].Copy());
}
else if (replace)
{
Debug.Log("Replaced Torsion: " + other.torsions [otherIndex].ToString());
this.torsions [thisIndex] = other.torsions [otherIndex].Copy();
}
}
for (int otherIndex = 0; otherIndex < other.improperTorsions.Count; otherIndex++)
{
int thisIndex = IndexImproperTorsion(other.improperTorsions [otherIndex]);
if (thisIndex == -1)
{
this.improperTorsions.Add(other.improperTorsions [otherIndex].Copy());
}
else if (replace)
{
this.improperTorsions [thisIndex] = other.improperTorsions [otherIndex].Copy();
}
}
}
public void SetNonBonding(int vType = 3, int cType = 1, int vCutoff = 0, int cCutoff = 0, float vScale1 = 0f, float vScale2 = 0f, float vScale3 = 0.5f, float cScale1 = 0f, float cScale2 = 0f, float cScale3 = -1.2f)
{
this.nonbonding = new NonBonding(vType, cType, vCutoff, cCutoff, vScale1, vScale2, vScale3, cScale1, cScale2, cScale3);
}
