public static CTestgrad TestgradImpl
(string testgradpath
, string xyzpath
, string prmpath
, string keypath //=null
, Dictionary <string, string[]> optOutSource // = null
)
{
{
bool ComputeAnalyticalGradientVector = true;
bool ComputeNumericalGradientVector = false;
bool OutputBreakdownByGradientComponent = false;
string command = "";
command += testgradpath; //command += GetProgramPath("testgrad.exe");
command += " " + xyzpath;
//command += " " + prmpath;
command += " " + (ComputeAnalyticalGradientVector ? "Y" : "N");
command += " " + (ComputeNumericalGradientVector ? "Y" : "N");
command += " " + (OutputBreakdownByGradientComponent ? "Y" : "N");
if (keypath != null)
{
command += " -k " + keypath;
}
command += " > output.txt";
bool pause = false;
HProcess.StartAsBatchInConsole(null, pause, command);
//int exitcode = HProcess.StartAsBatchSilent(null, null, null, command);
}
return(ReadGrad("output.txt", optOutSource));
}
public static int Exec(string command, params string[] parameters)
{
HDebug.ToDo();
command = GetProgramPath(command);
foreach (string parameter in parameters)
{
command += " " + parameter;
}
//int exitcode = HtProcess.StartAsBatchSilent(null, null, null, command);
int exitcode = HProcess.StartAsBatchInConsole(null, true, command);
HDebug.Assert(false);
return(-1);
}
public static int Run(string command
, string[] commandsNext = null
, List <string> lineStderr = null
, List <string> lineStdout = null
, bool silent_run = true
, bool?pause = null
//, string batPathToCopy = null
)
{
List <string> lines = new List <string>();
{
lines.Add(@"set GMXLIB=C:\Program Files (x86)\Gromacs\share\gromacs\top");
lines.Add(@"set GMXBIN=C:\Program Files (x86)\Gromacs\bin");
lines.Add(@"set GMXDATA=C:\Program Files (x86)\Gromacs\share");
lines.Add(@"set GMXLDLIB=C:\Program Files (x86)\Gromacs\lib");
lines.Add(@"set GMXMAN=C:\Program Files (x86)\Gromacs\share\man");
lines.Add(command);
if (commandsNext != null)
{
lines.AddRange(commandsNext);
}
}
int exitcode;
//bool silent_run = true;
if (silent_run)
{
// int StartAsBatchSilent(string batpath, List<string> lineStdout, List<string> lineStderr, params string[] commands)
//exitcode = HProcess.StartAsBatchSilent(batPathToCopy, lineStdout, lineStderr, lines.ToArray());
exitcode = HProcess.StartAsBatchSilent(null, lineStdout, lineStderr, lines.ToArray());
}
else
{
// int StartAsBatchInConsole(string batpath, bool pause=false, params string[] commands)
//exitcode = HProcess.StartAsBatchInConsole(batPathToCopy, (pause == null || pause == true), lines.ToArray());
exitcode = HProcess.StartAsBatchInConsole(null, (pause == null || pause == true), lines.ToArray());
}
return(exitcode);
}
public static CTesthess Testhess
(string testhesspath
, string xyzpath
, string prmpath
, string keypath //=null
, Dictionary <string, string[]> optOutSource // =null
, Func <int, int, HessMatrix> HessMatrixZeros // =null
)
{
int size;
{
size = Tinker.Xyz.FromFile(xyzpath, false).atoms.Length;
}
{
//bool ComputeAnalyticalHessianMatrix = true;
string command = "";
command += testhesspath; //command += GetProgramPath("testhess.exe");
command += " " + xyzpath;
command += " " + prmpath;
if (keypath != null)
{
command += " -k " + keypath;
}
//command += " " + (ComputeAnalyticalHessianMatrix ? "Y" : "N");
command += " > output.txt";
bool pause = false;
HProcess.StartAsBatchInConsole(null, pause, command);
//int exitcode = HProcess.StartAsBatchSilent(null, null, null, command);
}
var testhess = ReadHess(xyzpath, "output.txt", optOutSource, HessMatrixZeros);
testhess.prm = Prm.FromFile(prmpath);
if (optOutSource != null)
{
optOutSource.Add("output.txt", HFile.ReadAllLines("output.txt"));
}
return(testhess);
}
public static CPsfgen Psfgen
(IList <Tuple <string, string, Pdb.IAtom[]> > lstSegFileAtoms // segname, filename, pdbatoms
, string tempbase //=null
, string parameters //=null
, string namdversion //="2.8"
, IList <string> infiles
, IList <string> outfiles
, string topology
, IList <string> psfgen_lines = null
, string psfgen_workdir = null
, HOptions options = null
)
{
if (options == null)
{
options = new HOptions((string)null);
}
Dictionary <System.IO.FileInfo, string[]> infile_lines = new Dictionary <System.IO.FileInfo, string[]>();
foreach (string infile in infiles)
{
infile_lines.Add(HFile.GetFileInfo(infile), HFile.ReadAllLines(infile));
}
string currpath = HEnvironment.CurrentDirectory;
System.IO.DirectoryInfo tmpdir = null;
if (psfgen_workdir != null)
{
HEnvironment.CurrentDirectory = psfgen_workdir;
}
else
{
tmpdir = HDirectory.CreateTempDirectory(tempbase);
HEnvironment.CurrentDirectory = tmpdir.FullName;
}
string[] lines = null;
if ((psfgen_lines != null) && (psfgen_lines.Count > 0))
{
lines = psfgen_lines.ToArray();
}
else
{
lines = GetPsfgenLines
(custom_pdbalias: null
, custom_patches: null
);
}
if (topology != null)
{
lines = lines.ToArray().HReplace("$topology$", topology);
}
List <string> psf_lines;
List <string> pdb_lines;
{
{
//foreach(var respath_filename in GetResourcePaths("2.8", "psfgen"))
foreach (var respath_filename in GetResourcePaths(namdversion, "psfgen"))
{
string respath = respath_filename.Item1;
string filename = respath_filename.Item2;
HResource.CopyResourceTo <Tinker>(respath, filename);
}
}
// Dictionary<string, Tuple<string, Pdb.IAtom[]>> segname_filename_pdbatoms = new Dictionary<string, Tuple<string, Pdb.IAtom[]>>();
// //if(pdbs.Length != 1) throw new ArgumentException();
// for(int i=0; i<lstSegFilePdb.Count; i++)
// {
// string segnameprefix = lstSegFilePdb[i].Item1; if( segnameprefix == null) segnameprefix = string.Format("{0:00}", i);
// string filenameprefix = lstSegFilePdb[i].Item2; if(filenameprefix == null) filenameprefix = string.Format("{0:00}", i);
// Pdb pdb = lstSegFilePdb[i].Item3;
// List<Pdb.IAtom> pdb_atoms = new List<Pdb.IAtom>();
// pdb_atoms.AddRange(pdb.atoms);
// pdb_atoms.AddRange(pdb.hetatms);
// char[] chains = pdb_atoms.ListChainID().HToHashSet().ToArray();
//
// HDebug.AssertIf(chains.Length> 1, segnameprefix.Length <= 5);
// HDebug.AssertIf(chains.Length<=1, segnameprefix.Length <= 6);
// foreach(char chain in chains)
// {
// Pdb.IAtom[] chain_atoms = pdb_atoms.SelectByChainID(chain).SelectByAltLoc().ToArray();
// string suffix = null;
// if(('a' <= chain) && (chain <= 'z')) suffix = string.Format("L{0}", chain);
// if(('A' <= chain) && (chain <= 'Z')) suffix = string.Format("U{0}", chain);
// if(('0' <= chain) && (chain <= '9')) suffix = string.Format("N{0}", chain);
// string segname = segnameprefix + ((chains.Length <= 1) ? "" : suffix);
// string filename = filenameprefix + ((chains.Length <= 1) ? "" : suffix);
// segname_filename_pdbatoms.Add(segname, new Tuple<string,Pdb.IAtom[]>(filename, chain_atoms));
// }
// }
foreach (var finfo_line in infile_lines)
{
string inname = finfo_line.Key.Name;
string[] inlines = finfo_line.Value;
HFile.WriteAllLines(inname, inlines);
}
HashSet <string> segnames = new HashSet <string>();
int segindex = 0;
foreach (var seg_file_atoms in lstSegFileAtoms)
{
string segname = seg_file_atoms.Item1;
string filename = seg_file_atoms.Item2;
Pdb.IAtom[] chain_atoms = seg_file_atoms.Item3.SelectByAltLoc().ToArray();
HDebug.Exception(chain_atoms.ListChainID().HToHashSet().Count == 1);
if (segname == null)
{
while (segindex <= 9999)
{
if (segnames.Contains(segindex.ToString()) == false)
{
segname = segindex.ToString();
segnames.Add(segname);
break;
}
segindex++;
}
}
if (filename == null)
{
filename = segname;
}
Pdb.ToFile
(filename + ".pdb"
, chain_atoms.HToType <Pdb.IAtom, Pdb.Element>()
, false
);
for (int i = 0; i < lines.Length; i++)
{
if (lines[i].Contains("$segname$"))
{
string insert = lines[i];
insert = insert.Replace("$segname$", segname);
insert = insert.Replace("$segfilename$", filename);
lines = lines.HInsert(i, insert);
i++;
}
}
}
lines = lines.HRemoveAllContains("$segname$");
HFile.WriteAllLines("prot.inp", lines);
string command0 = string.Format("psfgen < prot.inp");
bool pause = options.Contains("psfgen pause");
HProcess.StartAsBatchInConsole(null, pause, command0);
psf_lines = System.IO.File.ReadLines("prot.psf").ToList();
pdb_lines = System.IO.File.ReadLines("prot.pdb").ToList();
}
HEnvironment.CurrentDirectory = currpath;
if (tmpdir != null)
{
try{ tmpdir.Delete(true); } catch {}
}
return(new CPsfgen
{
psf_lines = psf_lines,
pdb_lines = pdb_lines,
});
}
public static CNamd2 Namd2
(IList <string> pdb_lines
, IList <string> psf_lines
, IList <string> prm_lines
, string tempbase // = null
, string namd2version // = "2.8"
, string option // = "+p3"
, IList <string> infiles = null
, IList <string> outfiles = null
, IList <string> conf_lines = null
)
{
string[] lines = null;
if ((conf_lines != null) && (conf_lines.Count > 0))
{
lines = conf_lines.ToArray();
}
else
{
// http://www.msg.ucsf.edu/local/programs/Vega/pages/tu_namdmin.htm
lines = new string[]
{ "numsteps 10000 " // minimization steps
//{ "numsteps 1000 " // minimization steps
, "minimization on "
, "dielectric 1.0 "
, "coordinates prot.pdb " // coordinate file
, "outputname output " // output file: prot.coor
, "outputEnergies 1000 "
, "binaryoutput no "
, "DCDFreq 1000 "
, "restartFreq 1000 "
, "structure prot.psf " // psf file
, "paraTypeCharmm on "
, "parameters prot.prm " // parameter file
//, "parameters par_all22_vega.inp "
, "exclude scaled1-4 "
, "1-4scaling 1.0 "
, "switching on "
, "switchdist 8.0 "
, "cutoff 22.0 " //, "cutoff 12.0 "
, "pairlistdist 23.5 " //, "pairlistdist 13.5 "
, "margin 0.0 "
, "stepspercycle 20 "
, "fixedAtoms on " // fix atoms
, "fixedAtomsCol O " // select fixing atoms from O
};
}
var tmpdir = HDirectory.CreateTempDirectory(tempbase);
string currpath = HEnvironment.CurrentDirectory;
HEnvironment.CurrentDirectory = tmpdir.FullName;
string[] coor_lines = null;
double coor_rmsd = double.NaN;
{
{
//foreach(var respath_filename in GetResourcePaths("2.8", "psfgen"))
foreach (var respath_filename in GetResourcePaths(namd2version, "namd2"))
{
string respath = respath_filename.Item1;
string filename = respath_filename.Item2;
HResource.CopyResourceTo <Tinker>(respath, filename);
}
}
Vector[] coords0 = Pdb.FromLines(pdb_lines).atoms.ListCoord().ToArray();
System.IO.File.WriteAllLines("prot.pdb", pdb_lines);
System.IO.File.WriteAllLines("prot.psf", psf_lines);
System.IO.File.WriteAllLines("prot.prm", prm_lines);
System.IO.File.WriteAllLines("prot.conf", lines);
if (option == null)
{
option = "";
}
string command = string.Format("namd2 {0} prot.conf", option);
HProcess.StartAsBatchInConsole(null, false, command);
if (HFile.Exists("output.coor"))
{
coor_lines = HFile.ReadAllLines("output.coor");
Vector[] coords1 = Pdb.FromLines(coor_lines).atoms.ListCoord().ToArray();
Vector[] coords1x = Align.MinRMSD.Align(coords0, coords1);
coor_rmsd = Align.MinRMSD.GetRMSD(coords0, coords1x);
}
}
HEnvironment.CurrentDirectory = currpath;
try{ tmpdir.Delete(true); } catch {}
if (coor_lines == null)
{
return(null);
}
return(new CNamd2
{
coor_lines = coor_lines,
coor_rmsd = coor_rmsd,
});
}
public static ONewton Newton(string tinkerpath
, Tinker.Xyz xyz
, Tinker.Xyz.Atom.Format xyz_atoms_format
, Tinker.Prm prm
, string tempbase
, string copytemp // = null
, string param
//, string precondition // = "A" // Precondition via Auto/None/Diag/Block/SSOR/ICCG [A] : A
//, double gradCriterion // = 0.01 // Enter RMS Gradient per Atom Criterion [0.01] : 0.001
, IList <Tinker.Xyz.Atom> atomsToFix // = null
, bool pause // = false
, params string[] keys
)
{
if (HDebug.IsDebuggerAttached && atomsToFix != null)
{
Dictionary <int, Tinker.Xyz.Atom> xyzatoms = xyz.atoms.ToIdDictionary();
foreach (var atom in atomsToFix)
{
HDebug.Assert(object.ReferenceEquals(atom, xyzatoms[atom.Id]));
}
}
Tinker.Xyz minxyz;
string[] minlog;
using (var temp = new HTempDirectory(tempbase, copytemp))
{
temp.EnterTemp();
if (tinkerpath == null)
{
string resbase = "HTLib2.Bioinfo.HTLib2.Bioinfo.External.Tinker.Resources.tinker_6_2_06.";
HResource.CopyResourceTo <Tinker>(resbase + "newton.exe", "newton.exe");
tinkerpath = "newton.exe";
}
xyz.ToFile("prot.xyz", false);
prm.ToFile("prot.prm");
List <string> keylines = new List <string>(keys);
if (atomsToFix != null)
{
foreach (var atom in atomsToFix)
{
Vector coord = atom.Coord;
double force_constant = 10000; // force constant in kcal/Å2 for the harmonic restraint potential
string keyline = string.Format("RESTRAIN-POSITION {0} {1} {2} {3} {4}", atom.Id, coord[0], coord[1], coord[2], force_constant);
keylines.Add(keyline);
}
}
HFile.WriteAllLines("prot.key", keylines);
// Precondition via Auto/None/Diag/Block/SSOR/ICCG [A] : A
// Enter RMS Gradient per Atom Criterion [0.01] : 0.001
//bool pause = false;
string command = tinkerpath;
command += string.Format(" prot.xyz prot.prm");
command += string.Format(" -k prot.key");
command += string.Format(" {0}", param);
HProcess.StartAsBatchInConsole("newton.bat", pause
, "time /t >> prot.log"
, command //+" >> prot.log"
, "time /t >> prot.log"
);
HDebug.Assert(HFile.Exists("prot.xyz_2"));
HDebug.Assert(HFile.Exists("prot.xyz_3") == false);
minxyz = Tinker.Xyz.FromFile("prot.xyz_2", false, xyz_atoms_format);
minlog = HFile.ReadAllLines("prot.log");
temp.QuitTemp();
}
return(new ONewton
{
minxyz = minxyz,
minlog = minlog
});
}
public static OMinimize Minimize(string minimizepath
, Tinker.Xyz xyz
, Tinker.Xyz.Atom.Format xyz_atoms_format
, Tinker.Prm prm
, string tempbase
, string copytemp // = null
, string param
, IList <Tinker.Xyz.Atom> atomsToFix // = null
, bool pause // = false
, params string[] keys
)
{
if (HDebug.IsDebuggerAttached && atomsToFix != null)
{
Dictionary <int, Tinker.Xyz.Atom> xyzatoms = xyz.atoms.ToIdDictionary();
foreach (var atom in atomsToFix)
{
HDebug.Assert(object.ReferenceEquals(atom, xyzatoms[atom.Id]));
}
}
Tinker.Xyz minxyz;
string[] minlog;
using (var temp = new HTempDirectory(tempbase, copytemp))
{
temp.EnterTemp();
xyz.ToFile("prot.xyz", false);
prm.ToFile("prot.prm");
List <string> keylines = new List <string>();
//if(grdmin != null)
//{
// string keyline = string.Format("GRDMIN {0}", grdmin.Value);
// keylines.Add(keyline);
//}
if (atomsToFix != null)
{
foreach (var atom in atomsToFix)
{
Vector coord = atom.Coord;
double force_constant = 10000; // force constant in kcal/Å2 for the harmonic restraint potential
string keyline = string.Format("RESTRAIN-POSITION {0} {1} {2} {3} {4}", atom.Id, coord[0], coord[1], coord[2], force_constant);
keylines.Add(keyline);
}
}
if (keys != null)
{
keylines.AddRange(keys);
}
HFile.WriteAllLines("prot.key", keylines);
// Enter RMS Gradient per Atom Criterion [0.01] :
string command = minimizepath;
command += " prot.xyz prot.prm";
command += " -k prot.key < param.txt";
HFile.WriteAllLines("param.txt", param.HSplit());
//command += string.Format(" >> prot.log");
HProcess.StartAsBatchInConsole("minimize.bat", pause
, "time /t >> prot.log"
, command
, "time /t >> prot.log"
);
HDebug.Assert(HFile.Exists("prot.xyz_2"));
HDebug.Assert(HFile.Exists("prot.xyz_3") == false);
minxyz = Tinker.Xyz.FromFile("prot.xyz_2", false, xyz.atoms_format);
minlog = HFile.ReadAllLines("prot.log");
temp.QuitTemp();
}
return(new OMinimize
{
minxyz = minxyz,
minlog = minlog
});
}