void Start(){
low_score = 0;
max_dist = 8;
well_depth = 0.276;
// for p1 protein
p1MapScriptObject = p1ChildObject.GetComponent<MapCollidersToAtoms>();
p1CollidersArray = p1MapScriptObject.colliders_array;
p1MaxAtoms = p1CollidersArray.Length;
// for p2 protein
p2MapScriptObject = p2ChildObject.GetComponent<MapCollidersToAtoms>();
p2MaxAtoms = p2MapScriptObject.colliders_array.Length;
// for constraints
p2Mask = LayerMask.GetMask(p2LayerName);
colliderHits = new Collider[p2MaxAtoms];
} // end of Start()
} // end of VDWCalc2Loops()
public void VDWCalcFinal()
{
max_dist = 8;
well_depth = 0.276;
// for p1 protein
p1MapScriptObject = p1ChildObject.GetComponent <MapCollidersToAtoms>();
p1CollidersArray = p1MapScriptObject.colliders_array;
p1MaxAtoms = p1CollidersArray.Length;
// for p2 protein
p2MapScriptObject = p2ChildObject.GetComponent <MapCollidersToAtoms>();
p2MaxAtoms = p2MapScriptObject.colliders_array.Length;
// for constraints
p2Mask = LayerMask.GetMask(p2LayerName);
colliderHits = new Collider[p2MaxAtoms];
vdw_score_final = 0;
for (int i = 0; i < p1MaxAtoms; i++)
{
p1Collider = p1CollidersArray[i];
maxCollidersHit = Physics.OverlapSphereNonAlloc(p1Collider.center + p1ParentObject.transform.position, (float)max_dist, colliderHits, p2Mask);
for (int j = 0; j < maxCollidersHit; j++)
{
p2Collider = (SphereCollider)colliderHits[j];
center_dist = Vector3.Distance(p1Collider.center + p1ParentObject.transform.position, p2Collider.center + p2ParentObject.transform.position);
if (center_dist < max_dist)
{
vdw_dist = p1Collider.radius + p2Collider.radius;
A = Math.Pow(vdw_dist / center_dist, 12);
B = Math.Pow(vdw_dist / center_dist, 6);
pair_calc = 4 * well_depth * (A - B);
vdw_score_final += pair_calc;
} // end of if(p2-collider is close enough) { do pairwise calculation b/w p1-collider and p2-collider}
} // end of for loop thru array of close enough p2-colliders
Array.Clear(colliderHits, 0, p2MaxAtoms);
} // end of for loop thru array of all p1-colliders
} // end of VDWCalcFinal()
void Start()
{
protein2Name = "target";
low_score = 0.0;
total_vdw_calc = 0.0;
SetCountText();
max_dist = 8;
well_depth = 0.276;
protein1GameObject = GetComponent <MapCollidersToAtoms>();
protein1CollidersArray = protein1GameObject.colliders_array;
protein1MaxAtoms = protein1CollidersArray.Length;
protein2GameObject = p2GameObject.GetComponent <MapCollidersToAtoms>();
protein2CollidersArray = protein2GameObject.colliders_array;
protein2MaxAtoms = protein2CollidersArray.Length;
colliderHits = new Collider[protein2MaxAtoms];
protein2Mask = LayerMask.GetMask(protein2Name);
}
// TEST CALC VARIABLES //
// TEST CALC FUNCTIONS //
public void VDWCalc2Loops()
{
max_dist = 8;
well_depth = 0.276;
// for p1 protein
p1MapScriptObject = p1ChildObject.GetComponent <MapCollidersToAtoms>();
p1CollidersArray = p1MapScriptObject.colliders_array;
p1MaxAtoms = p1CollidersArray.Length;
// for p2 protein
p2MapScriptObject = p2ChildObject.GetComponent <MapCollidersToAtoms>();
p2CollidersArray = p2MapScriptObject.colliders_array;
p2MaxAtoms = p2CollidersArray.Length;
vdw_score_2loops = 0;
for (int i = 0; i < p1MaxAtoms; i++)
{
p1Collider = p1CollidersArray[i];
for (int j = 0; j < p2MaxAtoms; j++)
{
p2Collider = p2CollidersArray[j];
center_dist = Vector3.Distance(p1Collider.center + p1ParentObject.transform.position, p2Collider.center + p2ParentObject.transform.position);
if (center_dist < max_dist)
{
vdw_dist = p1Collider.radius + p2Collider.radius;
A = Math.Pow(vdw_dist / center_dist, 12);
B = Math.Pow(vdw_dist / center_dist, 6);
pair_calc = 4 * well_depth * (A - B);
vdw_score_2loops += pair_calc;
} // end of if(p2-collider is close enough) { do pairwise calculation b/w p1-collider and p2-collider}
} // end of for loop thru array of all p2-colliders
} // end of for loop thru array of all p1-colliders
} // end of VDWCalc2Loops()
