func nm(params *score.Parameters, l *ligand.Ligand, p *protein.Protein) {
orig := l.Center()
method := &optimize.NelderMead{}
method.SimplexSize = 0.01
initX := []float64{orig[0] + rand.Float64(), orig[1] + rand.Float64(), orig[2] + rand.Float64(), 0.0, 0.0, 0.0}
problem := &optimize.Problem{}
fmt.Println("INICIO", params.Score(p, l))
fmt.Println("Center: ", orig)
problem.Func = func(x []float64) float64 {
l.Move(x[0], x[1], x[2], x[3]-l.Angles[0], x[4]-l.Angles[1], x[5]-l.Angles[2])
fmt.Println(x)
sc := params.Score(p, l)
fmt.Println(sc)
return sc
}
result, err := optimize.Local(*problem, initX, nil, method)
if err != nil {
fmt.Println("Erro minimização:", err)
}
fmt.Println("###RESULT:", result)
fmt.Println("Location:", result.Location.X)
l.Move(result.Location.X[0], result.Location.X[1], result.Location.X[2], result.Location.X[3], result.Location.X[4], result.Location.X[5])
fmt.Println(params.Score(p, l))
l.SavePDB("")
}
func trainMain5() {
method := &optimize.CMAES{}
// initX := []float64{0.5, 1.5, 3.0, 2.0, 2.0, 3.0, 4.0, 3.5, 2.0, 3.0, 2.0, 4.5, 3.5, 2.5, 3.0, 3.5, 3.5, 3.0, 3.0, 3.5, 4.0, 4.0}
initX := []float64{0, 3.0, 0.0, 1.0, 3.0, 0.0, 1.0, 3.0, 0.0, 1.0, 3.0, 0.0, 1.0, 3.0, 0.0, 1.0, 3.0, 0.0, 1.0, 3.0, 0.0, 1.0}
problem := &optimize.Problem{}
problem.Func = func(x []float64) float64 {
penal := (x[0] * 1.0) + 3.0
metalDbest := x[1]
metalAlpha := x[2]
metalBeta := x[3]
repulsiveDbest := x[4]
repulsiveAlpha := x[5]
repulsiveBeta := x[6]
buriedDbest := x[7]
buriedAlpha := x[8]
buriedBeta := x[9]
hbondDbest := x[10]
hbondAlpha := x[11]
hbondBeta := x[12]
haDbest := x[13]
haAlpha := x[14]
haBeta := x[15]
harepDbest := x[16]
harepAlpha := x[17]
harepBeta := x[18]
npolarDbest := x[19]
npolarAlpha := x[20]
npolarBeta := x[21]
for k := range params.Inter {
tmp := params.Inter[k]
tmp.Penal = penal
if tmp.Type == "metal" {
tmp.Dbest = metalDbest
tmp.Alpha = metalAlpha
tmp.Beta = metalBeta
} else if tmp.Type == "repulsive" {
tmp.Dbest = repulsiveDbest
tmp.Alpha = repulsiveAlpha
tmp.Beta = repulsiveBeta
} else if tmp.Type == "buried" {
tmp.Dbest = buriedDbest
tmp.Alpha = buriedAlpha
tmp.Beta = buriedBeta
} else if tmp.Type == "hbond" {
tmp.Dbest = hbondDbest
tmp.Alpha = hbondAlpha
tmp.Beta = hbondBeta
} else if tmp.Type == "ha" {
tmp.Dbest = haDbest
tmp.Alpha = haAlpha
tmp.Beta = haBeta
} else if tmp.Type == "ha-repulsive" {
tmp.Dbest = harepDbest
tmp.Alpha = harepAlpha
tmp.Beta = harepBeta
} else if tmp.Type == "npolar" {
tmp.Dbest = npolarDbest
tmp.Alpha = npolarAlpha
tmp.Beta = npolarBeta
} else {
fmt.Println("Que tipo é esse?", tmp.Type)
}
params.Inter[k] = tmp
}
fmt.Println(x)
return cost3(params, trainset)
}
result, err := optimize.Local(*problem, initX, nil, method)
if err != nil {
fmt.Println("Erro minimização:", err)
}
fmt.Println("###RESULT:", result)
}
func trainMain4() {
method := &optimize.CMAES{}
// initX := []float64{0.5, 1.5, 3.0, 2.0, 2.0, 3.0, 4.0, 3.5, 2.0, 3.0, 2.0, 4.5, 3.5, 2.5, 3.0, 3.5, 3.5, 3.0, 3.0, 3.5, 4.0, 4.0}
initX := []float64{0.44439817749423544, 1.861654501650633, 3.111182936447595, 1.662812245597922, 1.859229396738397, 2.596714801210651, 3.6612720109641352, 3.4187361480475005, 1.815317344258246, 3.1602223435925882, 2.0340215689027836, 4.008073061952763, 3.834808533112463, 2.349631328558668, 3.1409644294863917, 3.3930732169666062, 3.3577472259547574, 2.7405711507780564, 2.7396958878034745, 3.802195324120163, 4.555449200453119, 4.335640603745485, 0.0, 0.0, 0.0, 0.0, 0.0}
problem := &optimize.Problem{}
problem.Func = func(x []float64) float64 {
penal := (x[0] * 15000.0) + 30000.0
metalDbest := x[1] * 1.0
metalAlpha := x[2] * -4500.0
metalBeta := x[3] * 0.3
repulsiveDbest := x[4] * 1.0
repulsiveAlpha := x[5] * 50.0
repulsiveBeta := x[6] * 0.3
buriedDbest := x[7] * 1.0
buriedAlpha := x[8] * -5.0
buriedBeta := x[9] * 0.3
hbondDbest := x[10] * 1.0
hbondAlpha := x[11] * 0.1
hbondBeta := x[12] * -1500.0
haDbest := x[13] * 1.0
haAlpha := x[14] * -1000.0
haBeta := x[15] * 0.3
harepDbest := x[16] * 1.0
harepAlpha := x[17] * 100.0
harepBeta := x[18] * 0.3
npolarDbest := x[19] * 1.0
npolarAlpha := x[20] * -50.0
npolarBeta := x[21] * 0.3
params.Wnp = x[22] * 1000.0
params.Enp = x[23]
params.Wp = x[24] * 1000.0
params.Ep = x[25]
// params.Wrb = x[26]
// params.Erb = x[27]
params.C = x[26] * 1000.0
for k := range params.Inter {
tmp := params.Inter[k]
tmp.Penal = penal
if tmp.Type == "metal" {
tmp.Dbest = metalDbest
tmp.Alpha = metalAlpha
tmp.Beta = metalBeta
} else if tmp.Type == "repulsive" {
tmp.Dbest = repulsiveDbest
tmp.Alpha = repulsiveAlpha
tmp.Beta = repulsiveBeta
} else if tmp.Type == "buried" {
tmp.Dbest = buriedDbest
tmp.Alpha = buriedAlpha
tmp.Beta = buriedBeta
} else if tmp.Type == "hbond" {
tmp.Dbest = hbondDbest
tmp.Alpha = hbondAlpha
tmp.Beta = hbondBeta
} else if tmp.Type == "ha" {
tmp.Dbest = haDbest
tmp.Alpha = haAlpha
tmp.Beta = haBeta
} else if tmp.Type == "ha-repulsive" {
tmp.Dbest = harepDbest
tmp.Alpha = harepAlpha
tmp.Beta = harepBeta
} else if tmp.Type == "npolar" {
tmp.Dbest = npolarDbest
tmp.Alpha = npolarAlpha
tmp.Beta = npolarBeta
} else {
fmt.Println("Que tipo é esse?", tmp.Type)
}
params.Inter[k] = tmp
}
fmt.Println(x)
return cost2(params, trainset)
}
result, err := optimize.Local(*problem, initX, nil, method)
if err != nil {
fmt.Println("Erro minimização:", err)
}
fmt.Println("###RESULT:", result)
}
func trainMain2() {
method := &optimize.NelderMead{}
method.Shrink = 0.95
method.Contraction = 0.95
method.Reflection = 2.0
method.Expansion = 2.0
method.SimplexSize = 1.0
initX := []float64{0.5, 1.5, 3.0, 2.0, 2.0, 3.0, 4.0, 3.5, 2.0, 3.0, 2.0, 4.5, 3.5, 2.5, 3.0, 3.5, 3.5, 3.0, 3.0, 3.5, 4.0, 4.0}
problem := &optimize.Problem{}
problem.Func = func(x []float64) float64 {
penal := (x[0] * 15000.0) + 30000.0
metalDbest := x[1] * 1.0
metalAlpha := x[2] * -4500.0
metalBeta := x[3] * 0.3
repulsiveDbest := x[4] * 1.0
repulsiveAlpha := x[5] * 50.0
repulsiveBeta := x[6] * 0.3
buriedDbest := x[7] * 1.0
buriedAlpha := x[8] * -5.0
buriedBeta := x[9] * 0.3
hbondDbest := x[10] * 1.0
hbondAlpha := x[11] * 0.1
hbondBeta := x[12] * -1500.0
haDbest := x[13] * 1.0
haAlpha := x[14] * -1000.0
haBeta := x[15] * 0.3
harepDbest := x[16] * 1.0
harepAlpha := x[17] * 100.0
harepBeta := x[18] * 0.3
npolarDbest := x[19] * 1.0
npolarAlpha := x[20] * -50.0
npolarBeta := x[21] * 0.3
for k := range params.Inter {
tmp := params.Inter[k]
tmp.Penal = penal
if tmp.Type == "metal" {
tmp.Dbest = metalDbest
tmp.Alpha = metalAlpha
tmp.Beta = metalBeta
} else if tmp.Type == "repulsive" {
tmp.Dbest = repulsiveDbest
tmp.Alpha = repulsiveAlpha
tmp.Beta = repulsiveBeta
} else if tmp.Type == "buried" {
tmp.Dbest = buriedDbest
tmp.Alpha = buriedAlpha
tmp.Beta = buriedBeta
} else if tmp.Type == "hbond" {
tmp.Dbest = hbondDbest
tmp.Alpha = hbondAlpha
tmp.Beta = hbondBeta
} else if tmp.Type == "ha" {
tmp.Dbest = haDbest
tmp.Alpha = haAlpha
tmp.Beta = haBeta
} else if tmp.Type == "ha-repulsive" {
tmp.Dbest = harepDbest
tmp.Alpha = harepAlpha
tmp.Beta = harepBeta
} else if tmp.Type == "npolar" {
tmp.Dbest = npolarDbest
tmp.Alpha = npolarAlpha
tmp.Beta = npolarBeta
} else {
fmt.Println("Que tipo é esse?", tmp.Type)
}
params.Inter[k] = tmp
}
fmt.Println(x)
return cost(params, trainset)
}
result, err := optimize.Local(*problem, initX, nil, method)
if err != nil {
fmt.Println("Erro minimização:", err)
}
fmt.Println("###RESULT:", result)
}
