/// https://www.charmmtutorial.org/index.php/Full_example
public static SPsfCrd Solvate
(IEnumerable <string> toplines
, IEnumerable <string> parlines
, IEnumerable <string> psflines_prot
, IEnumerable <string> crdlines_prot
, IEnumerable <string> crdlines_water
)
{
string tempbase = @"C:\temp\";
SPsfCrd psfcrd;
using (var temp = new HTempDirectory(tempbase, null))
{
temp.EnterTemp();
string topname = "top.rtf"; HFile.WriteAllLines(topname, toplines);
string parname = "par.prm"; HFile.WriteAllLines(parname, parlines);
string psfname_prot = "prot.psf"; HFile.WriteAllLines(psfname_prot, psflines_prot);
string crdname_prot = "prot.crd"; HFile.WriteAllLines(crdname_prot, crdlines_prot);
string crdname_water = "water.crd"; HFile.WriteAllLines(crdname_water, crdlines_water);
string psfname_protwater = "protwater.psf";
string crdname_protwater = "protwater.crd";
string conf_inp = @"* Run Segment Through CHARMM
*
! read topology and parameter files
read rtf card name $$topname$$
read para card name $$parname$$
! read the psf and coordinate file
read psf card name $$psfname_prot$$
read coor card name $$crdname_prot$$
! Read in water sequence
read sequence tip3 46656
! Generate new segment for the water
generate bwat noangle nodihedral
! Read the water PDB coordinates and append them to the protein
read coor card append name $$crdname_water$$
! Delete waters which overlap with protein
delete atom sort -
select .byres. (segid bwat .AND. type oh2 .and. -
((.not. (segid bwat .OR. hydrogen)) .around. 2.5)) end
! set headstr = rhdo with a crystal dimension of @greatervalue
set headstr = test xxx
! we want to do a quick-and-dirty minimization to remove bad contacts. Therefore, we should
! set up shake and the non-bond parameters again.
shake bonh param sele all end
nbond inbfrq -1 elec fswitch vdw vswitch cutnb 16. ctofnb 12. ctonnb 10.
mini sd nstep 100 nprint 1 tolgrd 100.0
! use Expanded I/O format
ioform extended
! since we've changed the structure by adding waters, we need to write out a new PSF
write psf card name $$psfname_protwater$$
* new_1cbn-18126-1-solv.psf
* solvation: @headstr
*
write coor card name $$crdname_protwater$$
* new_1cbn-18126-1-solv.crd
* solvation: @headstr
*
stop
".Replace("$$topname$$", topname)
.Replace("$$parname$$", parname)
.Replace("$$psfname_prot$$", psfname_prot)
.Replace("$$crdname_prot$$", crdname_prot)
.Replace("$$crdname_water$$", crdname_water)
.Replace("$$psfname_protwater$$", psfname_protwater)
.Replace("$$crdname_protwater$$", crdname_protwater)
;
HFile.WriteAllText("conf.inp", conf_inp);
System.Console.WriteLine("Run the following command at " + temp + " :");
System.Console.WriteLine(" $ charmm < conf.inp");
System.Console.WriteLine(" or $ mpd&");
System.Console.WriteLine(" $ mpirun -n 38 charmm_M < conf.inp");
System.Console.WriteLine("Then, copy " + psfname_protwater + " and " + crdname_protwater + " to " + temp);
while (true)
{
bool next = HConsole.ReadValue <bool>("Ready for next? ", false, null, false, true);
if (next)
{
if (HFile.ExistsAll(psfname_protwater, crdname_protwater))
{
string[] psflines_protwater = HFile.ReadAllLines(psfname_protwater);
string[] crdlines_protwater = HFile.ReadAllLines(crdname_protwater);
psfcrd = new SPsfCrd
{
psflines = psflines_protwater,
crdlines = crdlines_protwater,
};
break;
}
System.Console.WriteLine("DO, copy " + psfname_protwater + " and " + crdname_protwater + " to " + temp);
}
}
temp.QuitTemp();
}
return(psfcrd);
}
/// https://www.charmmtutorial.org/index.php/Full_example
public static string[] Hessian
(IEnumerable <string> toplines
, IEnumerable <string> parlines
, IEnumerable <string> psflines
, IEnumerable <string> crdlines
)
{
string tempbase = @"C:\temp\";
string[] mincrdlines;
using (var temp = new HTempDirectory(tempbase, null))
{
temp.EnterTemp();
string topname = "top.rtf"; HFile.WriteAllLines(topname, toplines);
string parname = "par.prm"; HFile.WriteAllLines(parname, parlines);
string psfname = "target.psf"; HFile.WriteAllLines(psfname, psflines);
string crdname = "target.crd"; HFile.WriteAllLines(crdname, crdlines);
string mincrdname = "target-minimized.crd";
string conf_inp = @"* Minimize PDB
* Minimize PDB
*
! read topology and parameter file
read rtf card name top.rtf
read param card name par.prm
! read the psf and coordinate file
read psf card name target.psf
read coor card name target.crd
! set up shake
shake bonh param sele all end
! set up electrostatics, since we're not using PME, set up switching
! electrostatics
nbond inbfrq -1 elec fswitch vdw vswitch cutnb 16. ctofnb 12. ctonnb 10.
energy
coor copy comp
! mini sd nstep 100
! mini abnr nstep 1000 nprint 10000 tolg 0.0000
! ! mini abnr nstep 1000 nprint 100 tolg 0.01
! ! mini abnr nstep 10000000 nprint 100 tolg 0.00
! ! mini abnr nstep 1000000 nprint 100 tolg 10.00 ! target-min-step1-tolg-10_00.crd
! ! mini abnr nstep 1000000 nprint 100 tolg 1.00 ! target-min-step2-tolg-1_00.crd
! ! mini abnr nstep 1000000 nprint 100 tolg 0.10
! ! mini sd nstep 10000 ! target-min-step3-sd10000.crd
! ! mini abnr nstep 1000000 nprint 100 tolg 0.01 ! target-min-step4-tolg-0_01.crd
! ! mini abnr nstep 10000 nprint 100 tolg 0.0001 ! target-min-step5-tolg-0_0001.crd
! ! mini abnr nstep 10000 nprint 100 tolg 0.000001 ! target-min-step6-tolg-0_000001.crd
! ! mini abnr nstep 10000 nprint 100 tolg 0.000000 ! target-min-step7-tolg-0_000000.crd
!
!
! coor rms
!
! ioform extended
!
! write coor card name target-minimized.crd
! * Initial minimization, no PME.
! *
! VIBRAN NMOD 20 ATOM FSWITCH rdie eps 4.0 VDW VSHIFT cutnb 13.0 ctofnb 12.0 CTONNB 8.0
!
! DIMB ITERations 500 TOLErance 0.04 PARDim 200 IUNMode 21 DWIN
!
! WRITe SECOnd-derivatives card
! BOMLEV -2
! VIBRAN
! DIAG ENTRopy
! VIBRan NMODes 500
! DIAG
! print norm vector dipole
!mini abnr nstep 100 nprint 100 tolg 0.000000 ! target-min-step7-tolg-0_000000.crd
BOMLEV -2
open unit 1 write form name " + " \"second.dat\" " + @"
REDUce CMPAct
vibran
!diag
write second card unit 1
close unit 1
!calc natom3 ?NATOM *3
!vibran nmode @natom3
!diag
!print norm
!bomlev - 2
!VIBRan NMOD 300
!DIAGonalize
!https://www.charmm.org/charmm/documentation/by-version/c42b1/params/doc/vibran/
stop
";
conf_inp = conf_inp.Replace("$$topname$$", topname)
.Replace("$$parname$$", parname)
.Replace("$$psfname$$", psfname)
.Replace("$$crdname$$", crdname)
.Replace("$$mincrdname$$", mincrdname)
;
HFile.WriteAllText("conf.inp", conf_inp);
System.Console.WriteLine("Run the following command at " + temp + " :");
System.Console.WriteLine(" $ charmm < conf.inp");
System.Console.WriteLine(" or $ mpd&");
System.Console.WriteLine(" $ mpirun -n 38 charmm_M < conf.inp");
System.Console.WriteLine("Then, copy second.dat to " + temp);
while (true)
{
bool next = HConsole.ReadValue <bool>("Ready for next? ", false, null, false, true);
if (next)
{
if (HFile.ExistsAll(mincrdname))
{
mincrdlines = HFile.ReadAllLines(mincrdname);
/// second.dat has the following format
///
/// num-atoms
/// pot-energy
/// atom1-xforce atom1-yforce atom1-zforce
/// atom2-xforce atom2-yforce atom2-zforce
/// ...
/// atomn-xforce atomn-yforce atomn-zforce
/// upper- or lower-diag elem 1
/// upper- or lower-diag elem 2
/// ....
/// upper- or lower-diag elem 3n*3n/2
/// atom1-xcoord atom1-ycoord atom1-zcoord
/// atom2-xcoord atom2-ycoord atom2-zcoord
/// ...
/// atomn-xcoord atomn-ycoord atomn-zcoord
///
break;
}
System.Console.WriteLine("DO, copy target.psf and target.crd to " + temp);
}
}
temp.QuitTemp();
}
return(mincrdlines);
}
public Mode[] GetModesMassReduced(bool delhess, int?numModeReturn, Dictionary <string, object> secs)
{
HessMatrix mwhess_ = GetHessMassWeighted(delhess);
IMatrix <double> mwhess = mwhess_;
bool bsparse = (mwhess_ is HessMatrixSparse);
Mode[] modes;
using (new Matlab.NamedLock(""))
{
string msg = "";
{
if (bsparse)
{
Matlab.PutSparseMatrix("V", mwhess_.GetMatrixSparse(), 3, 3);
}
else
{
Matlab.PutMatrix("V", ref mwhess, true, true);
}
}
msg += Matlab.Execute("tic;");
msg += Matlab.Execute("V = (V+V')/2; "); // make symmetric
{ // eigen-decomposition
if (bsparse)
{
if (numModeReturn != null)
{
int numeig = numModeReturn.Value;
string cmd = "eigs(V," + numeig + ",'sm')";
msg += Matlab.Execute("[V,D] = " + cmd + "; ");
}
else
{
msg += Matlab.Execute("[V,D] = eig(full(V)); ");
}
}
else
{
msg += Matlab.Execute("[V,D] = eig(V); ");
}
}
msg += Matlab.Execute("tm=toc; ");
if (secs != null)
{
int numcore = Matlab.Environment.NumCores;
double tm = Matlab.GetValue("tm");
secs.Clear();
secs.Add("num cores", numcore);
secs.Add("secs multi-threaded", tm);
secs.Add("secs estimated single-threaded", tm * Math.Sqrt(numcore));
/// x=[]; for i=1:20; tic; H=rand(100*i); [V,D]=eig(H+H'); xx=toc; x=[x;i,xx]; fprintf('%d, %f\n',i,xx); end; x
///
/// http://www.mathworks.com/help/matlab/ref/matlabwindows.html
/// run matlab in single-thread: matlab -nodesktop -singleCompThread
/// multi-thread: matlab -nodesktop
///
/// my computer, single thread: cst1={0.0038,0.0106,0.0277,0.0606,0.1062,0.1600,0.2448,0.3483,0.4963,0.6740,0.9399,1.1530,1.4568,1.7902,2.1794,2.6387,3.0510,3.6241,4.2203,4.8914};
/// 2 cores: cst2={0.0045,0.0098,0.0252,0.0435,0.0784,0.1203,0.1734,0.2382,0.3316,0.4381,0.5544,0.6969,1.0170,1.1677,1.4386,1.7165,2.0246,2.4121,2.8124,3.2775};
/// scale: (cst1.cst2)/(cst1.cst1) = 0.663824
/// approx: (cst1.cst2)/(cst1.cst1)*Sqrt[2.2222] = 0.989566
/// my computer, single thread: cst1={0.0073,0.0158,0.0287,0.0573,0.0998,0.1580,0.2377,0.3439,0.4811,0.6612,0.8738,1.0974,1.4033,1.7649,2.1764,2.6505,3.1142,3.5791,4.1910,4.8849};
/// 2 cores: cst2={0.0085,0.0114,0.0250,0.0475,0.0719,0.1191,0.1702,0.2395,0.3179,0.4319,0.5638,0.7582,0.9454,1.1526,1.4428,1.7518,2.0291,2.4517,2.8200,3.3090};
/// scale: (cst1.cst2)/(cst1.cst1) = 0.671237
/// approx: (cst1.cst2)/(cst1.cst1)*Sqrt[2.2222] = 1.00062
/// ts4-stat , singhe thread: cst1={0.0048,0.0213,0.0641,0.1111,0.1560,0.2013,0.3307,0.3860,0.4213,0.8433,1.0184,1.3060,1.9358,2.2699,2.1718,3.0149,3.1081,4.3594,5.0356,5.5260};
/// 12 cores: cst2={0.2368,0.0614,0.0235,0.1321,0.0574,0.0829,0.1078,0.1558,0.1949,0.3229,0.4507,0.3883,0.4685,0.6249,0.6835,0.8998,0.9674,1.1851,1.3415,1.6266};
/// scale: (cst1.cst2)/(cst1.cst1) = 0.286778
/// (cst1.cst2)/(cst1.cst1)*Sqrt[12*1.1111] = 1.04716
/// ts4-stat , singhe thread: cst1={0.0138,0.0215,0.0522,0.0930,0.1783,0.2240,0.2583,0.4054,0.4603,0.9036,0.9239,1.5220,1.9443,2.1042,2.3583,3.0208,3.5507,3.8810,3.6943,6.2085};
/// 12 cores: cst2={0.1648,0.1429,0.1647,0.0358,0.0561,0.0837,0.1101,0.1525,0.2084,0.2680,0.3359,0.4525,0.4775,0.7065,0.6691,0.9564,1.0898,1.2259,1.2926,1.5879};
/// scale: (cst1.cst2)/(cst1.cst1) = 0.294706
/// (cst1.cst2)/(cst1.cst1)*Sqrt[12] = 1.02089
/// ts4-stat , singhe thread: cst1={0.0126,0.0183,0.0476,0.0890,0.1353,0.1821,0.2265,0.3079,0.4551,0.5703,1.0009,1.2175,1.5922,1.8805,2.1991,2.3096,3.7680,3.7538,3.9216,5.2899,5.6737,7.0783,8.8045,9.0091,9.9658,11.6888,12.8311,14.4933,17.2462,17.5660};
/// 12 cores: cst2={0.0690,0.0117,0.0275,0.0523,0.0819,0.1071,0.1684,0.1984,0.1974,0.2659,0.3305,0.4080,0.4951,0.7089,0.9068,0.7936,1.2632,1.0708,1.3187,1.6106,1.7216,2.1114,2.8249,2.7840,2.8259,3.3394,4.3092,4.2708,5.3358,5.7479};
/// scale: (cst1.cst2)/(cst1.cst1) = 0.311008
/// (cst1.cst2)/(cst1.cst1)*Sqrt[12] = 1.07736
/// Therefore, the speedup using multi-core could be sqrt(#core)
}
msg += Matlab.Execute("D = diag(D); ");
if (msg.Trim() != "")
{
System.Console.WriteLine();
bool domanual = HConsole.ReadValue <bool>("possibly failed. Will you do ((('V = (V+V')/2;[V,D] = eig(V);D = diag(D);))) manually ?", false, null, false, true);
if (domanual)
{
Matlab.Clear();
Matlab.PutMatrix("V", ref mwhess, true, true);
System.Console.WriteLine("cleaning working-space and copying V in matlab are done.");
System.Console.WriteLine("do V = (V+V')/2; [V,D]=eig(V); D=diag(D);");
while (HConsole.ReadValue <bool>("V and D are ready to use in matlab?", false, null, false, true) == false)
{
;
}
//string path_V = HConsole.ReadValue<string>("path V.mat", @"C:\temp\V.mat", null, false, true);
//Matlab.Execute("clear;");
//Matlab.PutMatrix("V", ref mwhess, true, true);
//Matlab.Execute(string.Format("save('{0}', '-V7.3');", path_V));
//while(HConsole.ReadValue<bool>("ready for VD.mat containing V and D?", false, null, false, true) == false) ;
//string path_VD = HConsole.ReadValue<string>("path VD.mat", @"C:\temp\VD.mat", null, false, true);
//Matlab.Execute(string.Format("load '{0}';", path_V));
}
}
if (numModeReturn != null)
{
Matlab.PutValue("nmode", numModeReturn.Value);
Matlab.Execute("V = V(:,1:nmode);");
Matlab.Execute("D = D(1:nmode);");
}
MatrixByRowCol V = Matlab.GetMatrix("V", MatrixByRowCol.Zeros, true, true);
Vector D = Matlab.GetVector("D");
HDebug.Assert(V.RowSize == D.Size);
modes = new Mode[D.Size];
for (int i = 0; i < D.Size; i++)
{
Vector eigvec = V.GetColVector(i);
double eigval = D[i];
modes[i] = new Mode
{
th = i,
eigval = eigval,
eigvec = eigvec,
};
}
V = null;
}
System.GC.Collect();
modes.UpdateMassReduced(mass.ToArray());
return(modes);
}
/// https://www.charmmtutorial.org/index.php/Full_example
public static string[] MinimizeCrd
(IEnumerable <string> toplines
, IEnumerable <string> parlines
, IEnumerable <string> psflines
, IEnumerable <string> crdlines
, string conf_inp_mini
)
{
string tempbase = @"C:\temp\";
if (conf_inp_mini == null)
{
conf_inp_mini = @"
mini sd nstep 100
mini abnr nstep 1000 nprint 10000 tolg 0.0001
! mini abnr nstep 1000 nprint 100 tolg 0.01
! mini abnr nstep 10000000 nprint 100 tolg 0.00
! mini abnr nstep 1000000 nprint 100 tolg 10.00 ! target-min-step1-tolg-10_00.crd
! mini abnr nstep 1000000 nprint 100 tolg 1.00 ! target-min-step2-tolg-1_00.crd
! mini abnr nstep 1000000 nprint 100 tolg 0.10
! mini sd nstep 10000 ! target-min-step3-sd10000.crd
! mini abnr nstep 1000000 nprint 100 tolg 0.01 ! target-min-step4-tolg-0_01.crd
! mini abnr nstep 10000 nprint 100 tolg 0.0001 ! target-min-step5-tolg-0_0001.crd
! mini abnr nstep 10000 nprint 100 tolg 0.000001 ! target-min-step6-tolg-0_000001.crd
! mini abnr nstep 10000 nprint 100 tolg 0.000000 ! target-min-step7-tolg-0_000000.crd
";
}
string[] mincrdlines;
using (var temp = new HTempDirectory(tempbase, null))
{
temp.EnterTemp();
string topname = "top.rtf"; HFile.WriteAllLines(topname, toplines);
string parname = "par.prm"; HFile.WriteAllLines(parname, parlines);
string psfname = "target.psf"; HFile.WriteAllLines(psfname, psflines);
string crdname = "target.crd"; HFile.WriteAllLines(crdname, crdlines);
string mincrdname = "target-minimized.crd";
string conf_inp = @"* Minimize PDB
*
! read topology and parameter file
read rtf card name $$topname$$
read param card name $$parname$$
! read the psf and coordinate file
read psf card name $$psfname$$
read coor card name $$crdname$$
! set up shake
shake bonh param sele all end
! set up electrostatics, since we're not using PME, set up switching
! electrostatics
nbond inbfrq -1 elec fswitch vdw vswitch cutnb 16. ctofnb 12. ctonnb 10.
energy
coor copy comp
" + conf_inp_mini + @"
coor rms
ioform extended
write coor card name $$mincrdname$$
* Initial minimization, no PME.
*
stop
";
conf_inp = conf_inp.Replace("$$topname$$", topname)
.Replace("$$parname$$", parname)
.Replace("$$psfname$$", psfname)
.Replace("$$crdname$$", crdname)
.Replace("$$mincrdname$$", mincrdname)
;
HFile.WriteAllText("conf.inp", conf_inp);
System.Console.WriteLine("Run the following command at " + temp + " :");
System.Console.WriteLine(" $ charmm < conf.inp");
System.Console.WriteLine(" or $ mpd&");
System.Console.WriteLine(" $ mpirun -n 38 charmm_M < conf.inp");
System.Console.WriteLine("Then, copy target-minimized.crd to " + temp);
while (true)
{
bool next = HConsole.ReadValue <bool>("Ready for next? ", false, null, false, true);
if (next)
{
if (HFile.ExistsAll(mincrdname))
{
mincrdlines = HFile.ReadAllLines(mincrdname);
break;
}
System.Console.WriteLine("DO, copy target.psf and target.crd to " + temp);
}
}
temp.QuitTemp();
}
return(mincrdlines);
}
public static SPsfCrd BuildPsfCrd
(IEnumerable <string> toplines
, IEnumerable <string> parlines
, IEnumerable <string> pdblines
)
{
string tempbase = @"C:\temp\";
SPsfCrd psfcrd;
using (var temp = new HTempDirectory(tempbase, null))
{
temp.EnterTemp();
string topname = "top.rtf"; HFile.WriteAllLines(topname, toplines);
string parname = "par.prm"; HFile.WriteAllLines(parname, parlines);
string tgtname = "target"; HFile.WriteAllLines(tgtname + ".pdb", pdblines);
string Setup_inp = @"* Run Segment Through CHARMM
*
! read topology and parameter files
read rtf card name $$topname$$
read para card name $$parname$$
! Read sequence from the PDB coordinate file
open unit 1 card read name $$tgtname$$.pdb
read sequ pdb unit 1
! now generate the PSF and also the IC table (SETU keyword)
generate setu a-pro first NTER last CTER
rewind unit 1
! set bomlev to -1 to avois sying on lack of hydrogen coordinates
bomlev -1
read coor pdb unit 1
! them put bomlev back up to 0
bomlev 0
close unit 1
! prints out number of atoms that still have undefined coordinates.
define test select segid a-pro .and. ( .not. hydrogen ) .and. ( .not. init ) show end
ic para
ic fill preserve
ic build
hbuild sele all end
! write out the protein structure file (psf) and
! the coordinate file in pdb and crd format.
write psf card name $$tgtname$$.psf
* PSF
*
write coor card name $$tgtname$$.crd
* Coords
*
stop
"
.Replace("$$topname$$", topname)
.Replace("$$parname$$", parname)
.Replace("$$tgtname$$", tgtname);
HFile.WriteAllText("Setup.inp", Setup_inp);
System.Console.WriteLine("Run the following command at " + temp + " :");
System.Console.WriteLine(" $ charmm < Setup.inp");
System.Console.WriteLine(" or $ mpd&");
System.Console.WriteLine(" $ mpirun -n 38 charmm_M < Setup.inp");
System.Console.WriteLine("Then, copy target.psf and target.crd to " + temp);
while (true)
{
bool next = HConsole.ReadValue <bool>("Ready for next? ", false, null, false, true);
if (next)
{
if (HFile.ExistsAll("target.crd", "target.psf"))
{
string[] crdlines = HFile.ReadAllLines("target.crd");
string[] psflines = HFile.ReadAllLines("target.psf");
psfcrd = new SPsfCrd
{
crdlines = crdlines,
psflines = psflines,
};
break;
}
System.Console.WriteLine("DO, copy target.psf and target.crd to " + temp);
}
}
temp.QuitTemp();
}
return(psfcrd);
}