func main() {
//This is the part that collects all the data from PyMOL, with all the proper error checking.
stdin := bufio.NewReader(os.Stdin)
options, err := chemjson.DecodeOptions(stdin)
if err != nil {
fmt.Fprint(os.Stderr, err.Marshal())
log.Fatal(err)
}
mainName := options.SelNames[0]
if len(options.AtomsPerSel) > 1 {
for _, v := range options.SelNames[1:] {
mainName = mainName + "__" + v //inefficient but there should never be THAT many selections.
}
}
dielectric := options.FloatOptions[0][0]
charge := options.IntOptions[0][0]
multi := options.IntOptions[0][1]
qmprogram := options.StringOptions[0][0]
method := options.StringOptions[0][1]
calctype := options.StringOptions[0][2]
var osidemol *chem.Topology
var osidecoords, sidecoords *v3.Matrix
var sidelist, sidefrozen []int
selindex := 0
total := 0
selections := len(options.AtomsPerSel)
if options.BoolOptions[0][0] { //sidechain selections exist
sidecoords, osidecoords, osidemol, sidelist, sidefrozen = SideChains(stdin, options)
selections--
total += osidemol.Len()
selindex++
}
fmt.Fprint(os.Stderr, selections)
obbmol := make([]*chem.Topology, selections, selections)
obbcoords := make([]*v3.Matrix, selections, selections)
bbcoords := make([]*v3.Matrix, selections, selections)
bblist := make([][]int, selections, selections)
bbfrozen := make([][]int, selections, selections)
for i := 0; i < selections; i++ {
bbcoords[i], obbcoords[i], obbmol[i], bblist[i], bbfrozen[i] = BackBone(stdin, options, selindex)
total += obbmol[i].Len()
selindex++
fmt.Fprint(os.Stderr, "chetumanga")
}
//Now we put the juit together
bigC := v3.Zeros(total)
bigA := chem.NewTopology([]*chem.Atom{}, 0, 0)
bigFroz := make([]int, 0, total)
setoffset := 0
if options.BoolOptions[0][0] {
bigC.SetMatrix(0, 0, osidecoords)
setoffset += osidecoords.NVecs()
bigA = chem.MergeAtomers(bigA, osidemol)
// bigA = osidemol
bigFroz = append(bigFroz, sidefrozen...)
}
for k, v := range obbcoords {
bigC.SetMatrix(setoffset, 0, v)
bigA = chem.MergeAtomers(bigA, obbmol[k])
tmpfroz := SliceOffset(bbfrozen[k], setoffset)
bigFroz = append(bigFroz, tmpfroz...)
setoffset += v.NVecs()
}
bigA.SetCharge(charge)
bigA.SetMulti(multi)
chem.PDBFileWrite(mainName+"toOPT.pdb", bigC, bigA, nil) /////////////////////////////////////
chem.XYZFileWrite(mainName+"toOPT.xyz", bigC, bigA) /////////////////////////////////////
//Ok, we have now one big matrix and one big atom set, now the optimization
calc := new(qm.Calc)
if calctype == "Optimization" {
calc.Optimize = true
}
calc.RI = true //some options, including this one, are meaningless for MOPAC
calc.CConstraints = bigFroz
calc.Dielectric = dielectric
calc.SCFTightness = 1
calc.Dispersion = "D3"
calc.Method = "TPSS"
if method == "Cheap" {
calc.BSSE = "gcp"
if qmprogram == "ORCA" {
calc.Method = "HF-3c"
calc.RI = false
} else if qmprogram == "MOPAC2012" {
calc.Method = "PM6-D3H4 NOMM MOZYME"
} else {
calc.Basis = "def2-SVP"
}
} else {
calc.Basis = "def2-TZVP"
}
//We will use the default methods and basis sets of each program. In the case of MOPAC, that is currently PM6-D3H4.
var QM qm.Handle
switch qmprogram {
case "ORCA":
orca := qm.NewOrcaHandle()
orca.SetnCPU(runtime.NumCPU())
QM = qm.Handle(orca)
case "TURBOMOLE":
QM = qm.Handle(qm.NewTMHandle())
case "NWCHEM":
QM = qm.Handle(qm.NewNWChemHandle())
calc.SCFConvHelp = 1
default:
QM = qm.Handle(qm.NewMopacHandle())
}
QM.SetName(mainName)
QM.BuildInput(bigC, bigA, calc)
fmt.Fprint(os.Stderr, options.BoolOptions)
if options.BoolOptions[0][2] {
return //Dry run
}
if err2 := QM.Run(true); err != nil {
log.Fatal(err2.Error())
}
//Now we ran the calculation, we must retrive the geometry and divide the coordinates among the original selections.
var newBigC *v3.Matrix
info := new(chemjson.Info) //Contains the return info
var err2 error
if calc.Optimize {
newBigC, err2 = QM.OptimizedGeometry(bigA)
if err2 != nil {
log.Fatal(err2.Error())
}
if qmprogram == "NWCHEM" { //NWchem translates/rotates the system before optimizing so we need to superimpose with the original geometry in order for them to match.
newBigC, err2 = chem.Super(newBigC, bigC, bigFroz, bigFroz)
if err2 != nil {
log.Fatal(err2.Error())
}
}
info.Molecules = len(options.AtomsPerSel)
geooffset := 0
if options.BoolOptions[0][0] {
tmp := newBigC.View(geooffset, 0, len(sidelist), 3) //This is likely to change when we agree on a change for the gonum API!!!!
sidecoords.SetVecs(tmp, sidelist)
info.FramesPerMolecule = []int{1}
info.AtomsPerMolecule = []int{sidecoords.NVecs()}
//I DO NOT understand why the next line is += len(sidelist)-1 instead of len(sidelist), but it works. If a bug appears
//take a look at this line, and the equivalent in the for loop that follows.
geooffset += (len(sidelist) - 1)
}
for k, v := range bbcoords {
//Take a look here in case of bugs.
tmp := newBigC.View(geooffset, 0, len(bblist[k]), 3) //This is likely to change when we agree on a change for the gonum API!!!!
v.SetVecs(tmp, bblist[k])
info.FramesPerMolecule = append(info.FramesPerMolecule, 1)
info.AtomsPerMolecule = append(info.AtomsPerMolecule, v.NVecs())
geooffset += (len(bblist[k]) - 1)
}
// for k,v:=range(bbcoords){
// chem.XYZWrite(fmt.Sprintf("opti%d.xyz",k), , newcoords)
// }
} else {
//nothing here, the else part will get deleted after tests
}
energy, err2 := QM.Energy()
if err2 != nil {
log.Fatal(err2.Error())
}
//Start transfering data back
info.Energies = []float64{energy}
if err2 := info.Send(os.Stdout); err2 != nil {
fmt.Fprint(os.Stderr, err2)
log.Fatal(err2)
}
// fmt.Fprint(os.Stdout,mar)
// fmt.Fprint(os.Stdout,"\n")
// A loop again to transmit the info.
if options.BoolOptions[0][0] {
if err := chemjson.SendMolecule(nil, []*v3.Matrix{sidecoords}, nil, nil, os.Stdout); err2 != nil {
fmt.Fprint(os.Stderr, err)
log.Fatal(err)
}
}
for _, v := range bbcoords {
fmt.Fprintln(os.Stderr, "BB transmit!", v.NVecs())
if err := chemjson.SendMolecule(nil, []*v3.Matrix{v}, nil, nil, os.Stdout); err2 != nil {
fmt.Fprint(os.Stderr, err)
log.Fatal(err)
}
}
}