Examples with Rotamer ffx.potential.bonded.Rotamer used on opensource projects

Example 6 with Rotamer

use of ffx.potential.bonded.Rotamer in project ffx by mjschnie.

the class RotamerOptimization method goldsteinPairSumOverK.

private double goldsteinPairSumOverK(Residue[] residues, int lb, int ub, int i, int riA, int riB, int j, int rjC, int rjD, ArrayList<Residue> blockedResidues) {
    double sumOverK = 0.0;
    int nres = residues.length;
    for (int k = lb; k <= ub; k++) {
        if (k == j || k == i) {
            continue;
        }
        double minForResK = Double.MAX_VALUE;
        Residue resk = residues[k];
        Rotamer[] rotk = resk.getRotamers(library);
        int nrk = rotk.length;
        int rkEvals = 0;
        // Loop over residue k's rotamers.
        for (int rk = 0; rk < nrk; rk++) {
            if (check(k, rk)) {
                continue;
            }
            // Continue if k,rk invalid for riA/rjC.
            if (check(i, riA, k, rk) || check(j, rjC, k, rk)) {
                // Not implemented: check(i, riA, j, rjC, k, rk).
                continue;
            }
            // Return false if k,rk invalid for riB/rjD.
            if (check(i, riB, k, rk) || check(j, rjD, k, rk)) {
                blockedResidues.add(resk);
                return Double.NaN;
            }
            rkEvals++;
            double currentResK = get2Body(i, riA, k, rk) - get2Body(i, riB, k, rk) + get2Body(j, rjC, k, rk) - get2Body(j, rjD, k, rk);
            // Include 3-body effects.
            if (threeBodyTerm) {
                double sumOverL = (get3Body(i, riA, j, rjC, k, rk) - get3Body(i, riB, j, rjD, k, rk));
                // Loop over a 4th residue l.
                for (int l = 0; l < nres; l++) {
                    if (l == k || l == i || l == j) {
                        continue;
                    }
                    Residue residuel = residues[l];
                    Rotamer[] rotamersl = residuel.getRotamers(library);
                    int nrl = rotamersl.length;
                    int rlEvaluations = 0;
                    double minForResL = Double.MAX_VALUE;
                    // Loop over rotamers for residue l.
                    for (int rl = 0; rl < nrl; rl++) {
                        // If not a part of valid phase space for riA/rjC, continue.
                        if (check(l, rl) || check(k, rk, l, rl) || check(i, riA, l, rl) || check(j, rjC, l, rl)) {
                            // Not implemented: check(i, riA, j, rjC, l, rl) || check(i, riA, k, rk, l, rl) || check(j, rjC, k, rk, l, rl) || check(i, riA, j, rjC, k, rk, l, rl)
                            continue;
                        }
                        if (check(i, riB, l, rl) || check(j, rjD, l, rl)) {
                            // Not implemented: check(i, riB, j, rjD, l, rl) || check(i, riB, k, rk, l, rl) || check(j, rjD, k, rk, l, rl) || check(i, riB, j, rjD, k, rk, l, rl)
                            blockedResidues.add(residuel);
                            return Double.NaN;
                        }
                        rlEvaluations++;
                        double e = get3Body(i, riA, k, rk, l, rl) - get3Body(i, riB, k, rk, l, rl) + get3Body(j, rjC, k, rk, l, rl) - get3Body(j, rjD, k, rk, l, rl);
                        if (e < minForResL) {
                            minForResL = e;
                        }
                    }
                    if (rlEvaluations == 0) {
                        minForResL = 0.0;
                    }
                    sumOverL += minForResL;
                }
                currentResK += sumOverL;
            }
            if (currentResK < minForResK) {
                minForResK = currentResK;
            }
        }
        if (rkEvals == 0) {
            minForResK = 0.0;
            blockedResidues.add(resk);
        }
        sumOverK += minForResK;
    }
    return sumOverK;
}

Example 7 with Rotamer

use of ffx.potential.bonded.Rotamer in project ffx by mjschnie.

the class RotamerOptimization method eliminateRotamerPairs.

private int eliminateRotamerPairs(Residue[] residues, int i, int ri, boolean verbose) {
    int nres = residues.length;
    int eliminatedPairs = 0;
    for (int j = 0; j < nres; j++) {
        if (j == i) {
            continue;
        }
        Residue residuej = residues[j];
        Rotamer[] rotamersj = residuej.getRotamers(library);
        int lenrj = rotamersj.length;
        for (int rj = 0; rj < lenrj; rj++) {
            if (eliminateRotamerPair(residues, i, ri, j, rj, verbose)) {
                eliminatedPairs++;
            }
        }
    }
    return eliminatedPairs;
}

Example 8 with Rotamer

use of ffx.potential.bonded.Rotamer in project ffx by mjschnie.

the class RotamerOptimization method testSelfEnergyElimination.

/**
 * Test the self-energy elimination by setting 2-body and 3-body
 * interactions to zero.
 */
public void testSelfEnergyElimination(Residue[] residues) {
    int nRes = residues.length;
    for (int i = 0; i < nRes; i++) {
        Residue resI = residues[i];
        Rotamer[] rotI = resI.getRotamers(library);
        int nI = rotI.length;
        for (int ri = 0; ri < nI; ri++) {
            for (int j = i + 1; j < nRes; j++) {
                Residue resJ = residues[j];
                Rotamer[] rotJ = resJ.getRotamers(library);
                int nJ = rotJ.length;
                for (int rj = 0; rj < nJ; rj++) {
                    try {
                        twoBodyEnergy[i][ri][j][rj] = 0.0;
                    } catch (Exception e) {
                    // catch NPE.
                    }
                    if (threeBodyTerm) {
                        for (int k = j + 1; k < nRes; k++) {
                            Residue resK = residues[k];
                            Rotamer[] rotK = resK.getRotamers(library);
                            int nK = rotK.length;
                            for (int rk = 0; rk < nK; rk++) {
                                try {
                                    threeBodyEnergy[i][ri][j][rj][k][rk] = 0.0;
                                } catch (Exception e) {
                                // catch NPE.
                                }
                            }
                        }
                    }
                }
            }
        }
    }
}

Example 9 with Rotamer

use of ffx.potential.bonded.Rotamer in project ffx by mjschnie.

the class RotamerOptimization method goldsteinDriver.

private boolean goldsteinDriver(Residue[] residues) {
    int nres = residues.length;
    // A flag to indicate if a rotamer is eliminated.
    boolean eliminated = false;
    // Loop over residue i.
    for (int i = 0; i < nres; i++) {
        Residue resi = residues[i];
        Rotamer[] roti = resi.getRotamers(library);
        int nri = roti.length;
        // Loop over the set of rotamers for residue i.
        for (int riA = 0; riA < nri; riA++) {
            // Continue if rotamer (i, riA) is not valid.
            if (check(i, riA)) {
                continue;
            }
            for (int riB = 0; riB < nri; riB++) {
                // The eliminating rotamer cannot be riA and must be a valid.
                if (riA == riB || check(i, riB)) {
                    continue;
                }
                if (goldsteinElimination(residues, i, riA, riB)) {
                    eliminated = true;
                    break;
                }
            }
        }
    }
    if (eliminated == false) {
        logIfMaster(" No more single rotamers to eliminate.");
    }
    return eliminated;
}

Example 10 with Rotamer

use of ffx.potential.bonded.Rotamer in project ffx by mjschnie.

the class RotamerOptimization method independent.

private double independent(List<Residue> residues) {
    if (x == null) {
        Atom[] atoms = molecularAssembly.getAtomArray();
        int nAtoms = atoms.length;
        x = new double[nAtoms * 3];
    }
    double e = Double.MAX_VALUE;
    List<Residue> rList = new ArrayList<>(Collections.nCopies(1, null));
    for (Residue residue : residues) {
        rList.set(0, residue);
        logger.info(format(" Optimizing %s side-chain.", residue));
        Rotamer[] rotamers = residue.getRotamers(library);
        potential.getCoordinates(x);
        e = Double.MAX_VALUE;
        int bestRotamer = -1;
        for (int j = 0; j < rotamers.length; j++) {
            Rotamer rotamer = rotamers[j];
            RotamerLibrary.applyRotamer(residue, rotamer);
            if (algorithmListener != null) {
                algorithmListener.algorithmUpdate(molecularAssembly);
            }
            double newE = Double.NaN;
            try {
                newE = currentEnergy(rList);
            } catch (ArithmeticException ex) {
                logger.fine(String.format(" Exception %s in energy calculations during independent for %s-%d", ex.toString(), residue, j));
            }
            if (newE < e) {
                bestRotamer = j;
            }
        }
        if (bestRotamer > -1) {
            Rotamer rotamer = rotamers[bestRotamer];
            RotamerLibrary.applyRotamer(residue, rotamer);
        }
        if (algorithmListener != null) {
            algorithmListener.algorithmUpdate(molecularAssembly);
        }
        if (terminate) {
            logger.info(format("\n Terminating after residue %s.\n", residue));
            break;
        }
    }
    return e;
}