package MXD;
use Exporter;
@ISA = qw(Exporter);

#公開したいサブルーチン
@EXPORT = qw();

use strict;
use File::Basename;
use Cwd;
use IPC::Open2;

use Sci::Science;

use ProgVars;
#use Crystal::MyUtility;
use Crystal::Crystal;
use Crystal::SpaceGroupObject;
use Crystal::AtomType;
use Crystal::AtomSite;
use Crystal::CIF;

#===============================================
# スクリプト大域変数
#===============================================
my $LF = "<br>\n";
my $DirectorySeparator = "\\";

#F0...Born-Mayer Potential CONSTANT (J/A)
#  R(r) = F0 * (bi+bj) * exp( (ai+aj - rij) / (bi+bj) )
my $F0 = 6.947700141e-21;
#K0...Coulomb Potential Coefficient (J.A)  e^2/4/PI/E0*1.0E+10
my $K0=2.307100407e-18;

#===============================================
# パス（読み込みDB）
# Web関係変数
# CGI の仮想パス
# プログラム名
#===============================================
my $Program         = basename($0);
my $ProgramDir      = "d:\\Programs";
my $MXDDir       = ProgVars::MXDDir();
my $MXDOrtoDir   = ProgVars::MXDOrtoDir();
my $MXDExecDir   = ProgVars::MXDExecDir();
my $SX1DBPath    = ProgVars::SX1DBPath();
my $MXDInputPath = ProgVars::MXDInputPath();

BEGIN { }

sub new
{
	my ($module) = @_;
	my $this = {};
	bless $this;
	return $this;
}

sub DESTROY
{
	my $this = shift;
}

sub SetSampleName
{
	my ($this, $name) = @_;
	return $this->{'SampleName'} = $name;
}

sub SampleName
{
	my ($this) = @_;
	return $this->{'SampleName'};
}

sub GetBusingParameter
{
	my ($this,$atomname) = @_;
	
	unless(open(IN, "<$SX1DBPath")) {
		print "Error in MXD.pm::GetBusingParameter: "
			."Can not read DB [$SX1DBPath].<br>\n";
		return ('');
	}
	<IN>;
	while(<IN>) {
		my ($name, $mass, $charge, $ai, $bi, $ci, $rad)
			= split(/\s+/, $_);
		if(uc $name eq uc $atomname) {
			return ($mass, $charge, $ai, $bi, $ci, $rad);
		}
	}
	
	close(IN);
	return ('');
}

sub SetnExpandCells
{
	my ($this, $nExpandLatticeA, $nExpandLatticeB, $nExpandLatticeC) = @_;
	$this->{'nExpandLatticeA'} = $nExpandLatticeA;
	$this->{'nExpandLatticeB'} = $nExpandLatticeB;
	$this->{'nExpandLatticeC'} = $nExpandLatticeC;
	return ($this->{'nExpandLatticeA'}, $this->{'nExpandLatticeB'}, 
		$this->{'nExpandLatticeC'});
}

sub nExpandCells
{
	my ($this) = @_;
	return ($this->{'nExpandLatticeA'}, $this->{'nExpandLatticeB'}, 
		$this->{'nExpandLatticeC'});
}

sub MakeMXDFiles
{
	my ($this, $Crystal, $MXDFunction,
		$fname05, $fname07, $fname10, $Version, $IsChooseRandomly) = @_;
	if(!defined $IsChooseRandomly) {
		$IsChooseRandomly = $Version;
		$Version = 1.0;
	}
	$Version = 2.0 if(!defined $Version);
	my $LF = "<br>\n";

	my $ret = $this->MakeFILE05($Crystal, $MXDFunction, $fname05, $IsChooseRandomly);
	return $ret if($ret <= 0);
	
	$ret = $this->MakeFILE07($Crystal, $MXDFunction, $fname07, $Version, $IsChooseRandomly);
	return $ret if($ret <= 0);
	
	if($MXDFunction =~ /^XD/i) {
		$ret = $this->MakeFILE10($Crystal, $MXDFunction, $fname10, $IsChooseRandomly);
		return $ret if($ret <= 0);
	}

	return 1;
}

sub MakeFILE05
{
	my ($this, $Crystal, $MXDFunction, $fname05, $IsChooseRandomly) = @_;
	my $LF = "<br>\n";

	unless(open(OUT,">$fname05")) {
		print "Can not write to $fname05.$LF$LF";
		return -1;
	}

	my $SampleName = $this->SampleName();

	my $mode = "XD";
	$mode = "MD" if($MXDFunction =~ /^MD/i);

	printf OUT "%2s.......I....:....I....:....I....:....I....:....I....:....I....:....I:\n",
		$mode;
	print OUT "START     $SampleName\n";
	print OUT "NORMAL       01000.     0100.       50.       5.        5.            :\n";
	print OUT "NOACCUM      2.0       1.0       0.0                                  :\n";
	print OUT "T SCALING    300.00      1.0       10.                                :\n";
	print OUT "P SCALING    0.0001    0.0001    0.0001                               :\n";
	print OUT "V                                                                     :\n";
	print OUT "BUSING       3.        0.0                                            :\n";

	my @ExpandedAtomSiteList = $Crystal->GetCExpandedAtomSiteListByOutputMode();
	my $nExpandedAtomSite = @ExpandedAtomSiteList;
	my @atomlist = $Crystal->GetCAtomTypeList();

	my %AtomCount;
	for(my $i = 0 ; $i < $nExpandedAtomSite ; $i++) {
		my $atom = $ExpandedAtomSiteList[$i];
		my $atomname = $atom->AtomNameOnly();
		$AtomCount{$atomname}++;
	}

	my $count =0;
	for(my $i = 0 ; $i < @atomlist ; $i++) {
		my $atom      = $atomlist[$i];
		my $atomname  = $atom->AtomNameOnly();
#		my $charge    = $atom->Charge();

		$count++;

		my ($Mass, $charge, $ai, $bi, $ci, $rad)
			= $this->GetBusingParameter($atomname);
		$Mass = AtomType::GetAtomInformationByKey($atomname, "原子量")
			if($Mass eq '');

		printf OUT "%1d %-2s%5d.  %6.3f   %7.2f %9.4f %9.4f %9.4f            :\n",
			$count, $atomname, $AtomCount{$atomname}, $charge, $Mass, $ai, $bi, $ci;
	}
	print OUT "                                                                      :\n";
	print OUT "                                                                      :\n";
	printf OUT "%2s.......I....:....I....:....I....:....I....:....I....:....I....:....I:\n",
		$mode;
	print OUT "STOP                                                                  :\n";

	print OUT "\n";
	close(OUT);

	return 1;
}

sub MakeFILE07
{
	my ($this, $Crystal, $MXDFunction,
		$fname07, $Version, $IsChooseRandomly) = @_;
	if(!defined $IsChooseRandomly) {
		$IsChooseRandomly = $Version;
		$Version = 1.0;
	}
	$Version = 2.0 if(!defined $Version);
	my $LF = "<br>\n";

	my $SampleName = $this->SampleName();

	my ($a,$b,$c,$alpha,$beta,$gamma) 
		= $Crystal->LatticeParametersByOutputMode(0);
	my @AtomTypeList = $Crystal->GetCAtomTypeList();
	my $nAtomType = @AtomTypeList;
	my @ExpandedAtomSiteList = $Crystal->GetCExpandedAtomSiteListByOutputMode();
	my $nExpandedAtomSite = @ExpandedAtomSiteList;

	unless(open(OUT,">$fname07")) {
		print "Can not write to $fname07.$LF$LF";
		return -1;
	}
	printf OUT "%-60s%5d%5d\n", $SampleName, 0, 0;
	printf OUT " %6d%3d         0         0    0    0    0    1    0    0    0\n",
		$nExpandedAtomSite, $nAtomType;
	for(my $i = 0 ; $i < $nAtomType ; $i++) {
		my $atom = $AtomTypeList[$i];
		my $atomname = $atom->AtomNameOnly();
		printf OUT "  %-4s", $atomname;
	}
	print OUT "\n";
	my %AtomCount;
	for(my $i = 0 ; $i < $nExpandedAtomSite ; $i++) {
		my $atom = $ExpandedAtomSiteList[$i];
		my $atomname = $atom->AtomNameOnly();
		$AtomCount{$atomname}++;
	}
	for(my $i = 0 ; $i < $nAtomType ; $i++) {
		my $atom = $AtomTypeList[$i];
		my $atomname = $atom->AtomNameOnly();
		printf OUT "%6d", $AtomCount{$atomname};
	}
	print OUT "\n";
	my $CurPos = 1;
	for(my $i = 0 ; $i < $nAtomType ; $i++) {
		my $atom = $AtomTypeList[$i];
		my $atomname = $atom->AtomNameOnly();
		printf OUT "%6d", $CurPos;
		$CurPos += $AtomCount{$atomname};
	}
	print OUT "\n";
	my $EndPos = 0;
	my %iAtom;
	for(my $i = 0 ; $i < $nAtomType ; $i++) {
		my $atom = $AtomTypeList[$i];
		my $atomname = $atom->AtomNameOnly();
		$iAtom{$atomname} = $i+1;
		$EndPos += $AtomCount{$atomname};
		printf OUT "%6d", $EndPos;
	}
	print OUT "\n";

	printf OUT "    300.00    1.0000    300.00   0.00010   0.00010   0.00010\n";
	printf OUT " 0.200E-14          %10.6f%10.6f%10.6f  0.000000  0.000000  0.000000\n",
		$a, $b, $c;
	printf OUT "%10.6f            0.000000  0.000000  0.000000  0.000000  0.000000  0.000000\n",
		$Crystal->Density();

	for(my $it = 0 ; $it < $nAtomType ; $it++) {
		my $atomtype = $AtomTypeList[$it];
		my $atomtypename = $atomtype->AtomNameOnly();

		for(my $i = 0 ; $i < @ExpandedAtomSiteList ; $i++) {
			my $atom      = $ExpandedAtomSiteList[$i];
			my $atomname  = $atom->AtomNameOnly();
			next if(uc $atomname ne uc $atomtypename);
			my ($x,$y,$z) = $atom->Position(1);

			if($Version >= 2.0) {
				printf OUT "%10.8f%10.8f%10.8f %9.7f%9.7f%9.7f   %8.6f  %8.6f  %8.6f%3d\n",
					$x, $y, $z, 0, 0, 0, $x, $y, $z, $iAtom{$atomname};
			}
			else {
				printf OUT "%9.7f%9.7f%9.7f %8.6f%8.6f%8.6f %9.6f%9.6f%9.6f\n",
					$x, $y, $z, 0, 0, 0, $x, $y, $z;
			}
		}
	}
	print OUT "       800  300   0 940608\n";

	close(OUT);

	return 1;
}

sub MakeFILE10
{
	my ($this, $Crystal, $MXDFunction,
		$fname10, $IsChooseRandomly) = @_;
	my $LF = "<br>\n";

#print "<H1>Error: MD is not supported.</H1>\n";
#return -1;

	my ($nx, $ny, $nz ) = $this->nExpandCells();
	my ($a,$b,$c,$alpha,$beta,$gamma) 
		= $Crystal->LatticeParametersByOutputMode(0);
	my @AtomTypeList = $Crystal->GetCAtomTypeList();
	my $nAtomType = @AtomTypeList;
	my @ExpandedAtomSiteList = $Crystal->GetCExpandedAtomSiteListByOutputMode();
	my $nExpandedAtomSite = @ExpandedAtomSiteList;
	my $SPG = $Crystal->GetCSpaceGroup();
	my $nSymmetry = 1; #$SPG->nSymmetryOperation();

	unless(open(OUT,">$fname10")) {
		print "Can not write to $fname10.$LF$LF";
		return -1;
	}
	printf OUT "%10.7f%10.7f%10.7f%10.8f%10.8f%10.8f\n",
		$a, $b, $c, $alpha, $beta, $gamma;
	printf OUT "%5d%5d%5d%5d%5d%5d%4s     %6d\n",
		$nx, $ny, $nz, $nExpandedAtomSite, $nExpandedAtomSite, 
		$nSymmetry, '    ', $nAtomType;

	my %AtomCount;
	for(my $i = 0 ; $i < $nExpandedAtomSite ; $i++) {
		my $atom = $ExpandedAtomSiteList[$i];
		my $atomname = $atom->AtomNameOnly();
		$AtomCount{$atomname}++;
	}

	for(my $i = 0 ; $i < $nAtomType ; $i++) {
		my $atom = $AtomTypeList[$i];
		my $atomname = $atom->AtomNameOnly();
		printf OUT "%-4s", $atomname;
		print OUT "\n" if(($i+1) % 18 == 0);
	}
	print OUT "\n" if($nAtomType % 18 != 0);
	for(my $i = 0 ; $i < $nAtomType ; $i++) {
		my $atom = $AtomTypeList[$i];
		my $atomname = $atom->AtomNameOnly();
		printf OUT "%4d", $AtomCount{$atomname};
		print OUT "\n" if(($i+1) % 18 == 0);
	}
	print OUT "\n" if($nAtomType % 18 != 0);

	for(my $it = 0 ; $it < $nAtomType ; $it++) {
		my $atomtype = $AtomTypeList[$it];
		my $atomtypename = $atomtype->AtomNameOnly();

		for(my $i = 0 ; $i < @ExpandedAtomSiteList ; $i++) {
			my $atom      = $ExpandedAtomSiteList[$i];
			my $atomname  = $atom->AtomNameOnly();
			next if(uc $atomname ne uc $atomtypename);
			my ($x,$y,$z) = $atom->Position(1);

			printf OUT "%5d%10.7f%10.7f%10.7f\n",
				1, $x, $y, $z, 0, 0, 0, $x, $y, $z;
#				$it+1, $x, $y, $z, 0, 0, 0, $x, $y, $z;
		}
	}
	print OUT "   1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0\n";
	for(my $i = 0 ; $i < @ExpandedAtomSiteList ; $i++) {
		printf OUT "%6d", $i*200 + 1;
		print OUT "\n" if(($i+1) % 12 == 0);
	}
	print OUT "\n" if($nExpandedAtomSite % 12 != 0);
	print OUT "                                                      \n";


	close(OUT);
	return 1;
}

sub MakeXTALDATA
{
	my ($this, $Crystal, $Function, $WorkingDirectory, $FilePrefix) = @_;
	my $LF = "<br>\n";

	my $SampleName = $this->SampleName();
	my ($a,$b,$c,$alpha,$beta,$gamma) 
		= $Crystal->LatticeParameters();

	my @AtomTypeList = $Crystal->GetCAtomTypeList();
	my $nAtomType = @AtomTypeList;
	my @AsymmetricAtomSiteList = $Crystal->GetCExpandedAtomSiteListByOutputMode();
	my $nAsymmetricAtomSite = @AsymmetricAtomSiteList;
#	my $SPG = "P 1"; #$Crystal->GetCSpaceGroup();
#	my $nSymmetry = 1; #$SPG->nSymmetryOperation();

	my $FileXTALDATA    = Deps::MakePath($WorkingDirectory, "XTALDATA.DAT",    0);
	my $MXDInputFile    = Deps::MakePath($WorkingDirectory, "MXDInput.in",     0);
	my $MXDInputOutFile = Deps::MakePath($WorkingDirectory, "MXDInput.out",    0);
	my $MXDFile05File   = Deps::MakePath($WorkingDirectory, "FILE05.dat",      0);
	my $MXDFile06File   = Deps::MakePath($WorkingDirectory, "FILE06.dat",      0);
	my $MXDFile07File   = Deps::MakePath($WorkingDirectory, "FILE07.dat",      0);
	my $MXDFile10File   = Deps::MakePath($WorkingDirectory, "FILE10.dat",      0);
	my $MXDf05File      = Deps::MakePath($WorkingDirectory, "$FilePrefix.f05", 0);
	my $MXDf07File      = Deps::MakePath($WorkingDirectory, "$FilePrefix.f07", 0);
	my $MXDf10File      = Deps::MakePath($WorkingDirectory, "$FilePrefix.f10", 0);

	print "[$FileXTALDATA] was deleted.$LF"    if(unlink($FileXTALDATA));
	print "[$MXDInputFile] was deleted.$LF"    if(unlink($MXDInputFile));
	print "[$MXDInputOutFile] was deleted.$LF" if(unlink($MXDInputOutFile));
	print "[$MXDFile05File] was deleted.$LF"   if(unlink($MXDFile05File));
	print "[$MXDFile06File] was deleted.$LF"   if(unlink($MXDFile06File));
	print "[$MXDFile07File] was deleted.$LF"   if(unlink($MXDFile07File));
	print "[$MXDFile10File] was deleted.$LF"   if(unlink($MXDFile10File));
	print "[$MXDf05File] was deleted.$LF"      if(unlink($MXDf05File));
	print "[$MXDf07File] was deleted.$LF"      if(unlink($MXDf07File));
	print "[$MXDf10File] was deleted.$LF"      if(unlink($MXDf10File));
	print "$LF";

	print "<b>Create XTALDATA.DATA [$FileXTALDATA]</b>$LF";

	unless(open(OUT,">$FileXTALDATA")) {
		print "Can not write to $FileXTALDATA.$LF$LF";
		return (-1);
	}

	print OUT ':"""""""""""""""""""""""""""""""""""""""""""""""""""""""""":', "\n";
	print OUT ":   CRYSTAL DATA BASE      CREATED BY MXD.pm (C) T. Kamiya :\n";
	print OUT ":..........................................................:\n";
	print OUT ":                                                          :\n";
	print OUT "----:----I----:----I----:----I----:----I----:----I----:----I\n";
	print OUT "...................I                                        \n";

	my $ShortSampleName = $SampleName;
	$ShortSampleName =~ s/^\s+//;
	$ShortSampleName =~ s/\s.*$//;
	$ShortSampleName = substr($ShortSampleName, 0, 18);
	printf OUT "%-19sI----:----I----:----I----:----I----:----I\n", $ShortSampleName;
	print  OUT "$SampleName\n";
	printf OUT "%8.3f  %8.3f  %8.3f  %8.3f  %8.3f  %8.3f\n", 
		$a, $b, $c, $alpha, $beta, $gamma;

	my $nCation = 0;
	my $nAnion = 0;
	for(my $i = 0 ; $i < $nAsymmetricAtomSite ; $i++) {
		my $atom = $AsymmetricAtomSiteList[$i];
		my $charge = $atom->Charge();
		if($charge =~ /-/) {
			$nAnion++;
		}
		else {
			$nCation++;
		}
	}

#	my $SPGName = $SPG->SPGName();
#	$SPGName =~ s/\s//g;
#	my @SymmetryOperation = ('x,y,z'); #$SPG->ExpandSymmetryOperation();
#	my $nSymmetryOperation = 1; #@SymmetryOperation;
#	printf OUT "%-10s %4d    %d %4d %4d\n", $SPGName, $nSymmetry, 0, $nCation, $nAnion;
	printf OUT "%-10s %4d    %d %4d %4d\n", "P1", 1, 0, $nCation, $nAnion;
	printf OUT "%02d%02d%02d%2d%2d%2d%2d%2d%2d%2d%2d%2d\n",
		0, 0, 0,
		1, 0, 0,
		0, 1, 0,
		0, 0, 1;

	my %AtomCount;
	for(my $i = 0 ; $i < $nAsymmetricAtomSite ; $i++) {
		my $atom = $AsymmetricAtomSiteList[$i];
		my $name = uc $atom->AtomNameOnly();
#		$name = sprintf "%2s", $name;
		my $charge = $atom->Charge();
		$charge = - ($charge + 0) if($charge =~ /-/);

		my ($x,$y,$z) = $atom->Position();
		my $iAtomType = $Crystal->FindiAtomType($name);
		
		$AtomCount{$name}++;
# 1020 FORMAT (A4,1X, I5, F10.5,3F10.5, 3I5)
		printf OUT "%-4s %5d%10.5f%10.5f%10.5f%10.5f\n",
			"$name" . $AtomCount{$name}, $iAtomType, abs($charge), $x, $y, $z;
	}
	for(my $i = 0 ; $i < $nAtomType ; $i++) {
		my $atom = $AtomTypeList[$i];
		my $name = uc $atom->AtomNameOnly();
		$name = sprintf "%2s", $name;
		printf OUT "%-5s", $name;
	}
	print OUT "\n";
	print OUT "::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::\n";

	close(OUT);

	print "<b>Change working directory to [$WorkingDirectory]</b>$LF";
	unless(chdir($WorkingDirectory)) {
		print "<b>Error in MXD.pm::MakeXTALDATA: "
			."Could not change to [$WorkingDirectory]</b>$LF";
		my $dir = cwd();
		print "+++ Current working directory is [$dir].$LF";
		return (-1);
	}

	print "<b>Create MXDInput.in [$MXDInputFile]</b>$LF";
	unless(open(OUTI,">$MXDInputFile")) {
		print "Can not write to $MXDInputFile.$LF$LF";
		return (-1);
	}

	print "<b>Execute MXDInput [$MXDInputPath]</b>$LF";
	print "<pre>\n";
no strict;
	my $pid = open2(IN, OUT, $MXDInputPath);
use strict;
	unless(open(OUT2,">$MXDInputOutFile")) {
		print "Can not write to $MXDInputOutFile.$LF$LF";
		close(IN);
		close(OUT);
		return (-1);
	}

#	print "lat: ", $Crystal->LatticeSystem(), "<br>";
#	print "lat: $a $b $c $alpha $beta $gamma<br>";
	print OUTI "$ShortSampleName\n";
	print OUT  "$ShortSampleName\n";
	if($Crystal->LatticeSystem() eq 'hexagonal' or
	   ($Crystal->LatticeSystem() eq 'rhombohedral' and
	    abs($alpha-90.0) < 0.1 and abs($beta-90.0) < 0.1 and 
	    abs($gamma-120.0) <0.1) ) {
	    	print "This crystal has a hexagonal cell.\n";
	    	print "The hexagonal cell was converted to the orthorhombic cell.\n";
	    	print OUTI "y\n";
		print OUT  "y\n";
	}
	for(my $i = 0 ; $i < $nAtomType ; $i++) {
		my $atom = $AtomTypeList[$i];
		my $name = uc $atom->AtomNameOnly();
		$name = sprintf "%2s", $name;
		printf OUT  "%-5s", $name;
		printf OUTI "%-5s", $name;
#CA    O   TI
#123451234512345
	}
	print OUT  "\n";
	print OUTI "\n";
	my ($nx,$ny,$nz) = $this->nExpandCells();

	printf OUT  "%5d%5d%5d\n", $nx, $ny, $nz;
	printf OUTI "%5d%5d%5d\n", $nx, $ny, $nz;
	print OUT  "\n";
	print OUTI "\n";
	printf OUT  " %7.2f\n", 300.0;
	printf OUTI " %7.2f\n", 300.0;
	print OUT  "y\n";
	print OUTI "y\n";
	print OUT "\n\n";
	print OUTI "\n\n";

	close(OUTI);
	close(OUT);

	while(<IN>) {
#		print "$_$LF";
		print OUT2 "$_\n";
	}
	close(IN);
	close(OUT2);

#Convert FILE05 to .f05
	unless(open(IN2,"<$MXDFile05File")) {
		print "Can not read [$MXDFile05File].$LF$LF";
		return (-1);
	}
	unless(open(OUT2,">$MXDf05File")) {
		print "Can not write to [$MXDf05File].$LF$LF";
		return (-1);
	}

#XD.......I....:....I....:....I....:....I....:....I....:....I....:....I:
	my $line = <IN2>;
	$line =~ s/^XD/MD/ if($Function =~ /^MD/i);
	print OUT2 $line;
#START     IGZOm1 (1 x 1 x 1)                                          :
	$line = <IN2>;
	print OUT2 $line;
#ECONOMY      00500.     0500.       50.       5.        5.            :
	$line = <IN2>;
	$line =~ s/^ECONOMY/NORMAL /;
	$line =~ s/00500/05000/;
	print OUT2 $line;
#NOACCUM      2.00        1.0       0.0                                :
	$line = <IN2>;
	print OUT2 $line;
#T SCALING    300.00     -0.1        1.                                :
	$line = <IN2>;
	print OUT2 $line;
#P NO-CNTL    0.0001    0.0001    0.0001                               :
	$line = <IN2>;
	$line =~ s/^P NO-CNTL/P SCALING/;
	print OUT2 $line;
#V CONST.                                                              :
	$line = <IN2>;
	$line =~ s/^V CONST. /V        /;
	print OUT2 $line;
#BUSING       3.        0.0                                            :
	$line = <IN2>;
	print OUT2 $line;

	for(my $i = 0 ; $i < $nAtomType ; $i++) {
#1 GA   12.   3.000     69.72     0.000     0.000     0.000            :
		$line = <IN2>;
		my ($sn, $name, $count) = ($line =~ /^\s*(\d+)\s+(\S+)\s+(\S+)/);
#print "line: $line<br>";
#print "sn: $sn, $name, $count<Br>";
		my $iAtom = $Crystal->FindiAtomType($name);
		my $atom = $AtomTypeList[$iAtom-1];
		my ($Mass, $charge, $ai, $bi, $ci, $rad)
			= $this->GetBusingParameter($name);
		$charge = $atom->Charge() if($charge eq '');
		$Mass = AtomType::GetAtomInformationByKey($name, "原子量")
			if($Mass eq '');

		printf OUT2 "%1d %-2s%5d.  %6.3f   %7.2f %9.4f %9.4f %9.4f            :\n",
			$sn, $name, $count, $charge, $Mass, $ai, $bi, $ci;
	}
#                                                                      :
	$line = <IN2>;
	print OUT2 $line;
	$line = <IN2>;
	print OUT2 $line;
#XD.......I....:....I....:....I....:....I....:....I....:....I....:....I:
	$line = <IN2>;
	$line =~ s/^XD/MD/ if($Function =~ /^MD/i);
	print OUT2 $line;
#STOP                                                                  :
	$line = <IN2>;
	print OUT2 $line;

	close(IN2);
	close(OUT2);

use strict;
	print "</pre>\n";

	$MXDFile07File = $MXDf07File if(rename($MXDFile07File, $MXDf07File));
	$MXDFile10File = $MXDf10File if(rename($MXDFile10File, $MXDf10File));
	return ($FileXTALDATA, $MXDInputFile, $MXDInputOutFile,
		$MXDf05File, $MXDFile06File, $MXDFile07File, $MXDFile10File);
}

sub UijWithParams
{
	my ($this, $r, $Zi, $ai, $bi, $ci, $Zj, $aj, $bj, $cj) = @_;

	my $KZ  = $K0 * $Zi * $Zj;
	my $Aij = $ai + $aj;
	my $Bij = $bi + $bj;
	my $KA  = $F0 * $Bij * exp($Aij / $Bij);
	my $Uij = $KZ / $r + $KA * exp(-$r / $Bij);
	return $Uij;
}

sub dUijdrWithParams
{
	my ($this, $r, $Zi, $ai, $bi, $ci, $Zj, $aj, $bj, $cj) = @_;

	my $KZ  = $K0 * $Zi * $Zj;
	my $Aij = $ai + $aj;
	my $Bij = $bi + $bj;
	my $KA  = $F0 * $Bij * exp($Aij / $Bij);
	my $dUijdr = -$KZ / ($r*$r) - $KA / $Bij * exp(-$r / $Bij);
	return $dUijdr;
}

1;