xcrysden-data 1.5.53-1 / usr / share / xcrysden / Tcl / read25.tcl

This file is indexed.

/usr/share/xcrysden/Tcl/read25.tcl is in xcrysden-data 1.5.53-1.

This file is owned by root:root, with mode 0o644.

The actual contents of the file can be viewed below. 

  1
  2
  3
  4
  5
  6
  7
  8
  9
 10
 11
 12
 13
 14
 15
 16
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
#############################################################################
# Author:                                                                   #
# ------                                                                    #
#  Anton Kokalj                                  Email: Tone.Kokalj@ijs.si  #
#  Department of Physical and Organic Chemistry  Phone: x 386 1 477 3523    #
#  Jozef Stefan Institute                          Fax: x 386 1 477 3811    #
#  Jamova 39, SI-1000 Ljubljana                                             #
#  SLOVENIA                                                                 #
#                                                                           #
# Source: $XCRYSDEN_TOPDIR/Tcl/read25.tcl                                       
# ------                                                                    #
# Copyright (c) 1996-2003 by Anton Kokalj                                   #
#############################################################################

proc ReadFTN25 {what fileID gID {ns 1} {ng 1}} {
    global grafdata ftn25 system
    # ns --> N_segment
    # ng --> N_graf

    xcDebug "what: $what"
    # this is used for projected band structure
    if { $what == "BAND" } {
	set nproj $ns
	set ns    1
    }

    xcDebug "ReadFTN25 $what $fileID $gID $ns $ng"
    set is0 $ns
    if { $what == "BAND" } {
	set is0 1
    }

    for {set is $is0} {$is <= $ns} {incr is} {
	# CRYSTAL-95::	
	# read FORMAT: A4,A4,2X,6I3,1X,A36,\n)
	#       start:  0  4  8  10
	# CRYSTAL98/03::
	# read FORMAT: A3,I1,A4,2I4,1P,(3E12.5)
	#       start:  0  4  5   8 16  17
	#              1P, 2E12.5
	#              6I3,1X,A36
	# -%-2DOSS   1 202 0.00000E+00 4.54430E+00-1.84013E-01
        # 0.00000E+00-9.05903E+02
        # 1 36  0  0  0  0            **********

	#################
	gets $fileID Line
	#################

	set str [string range $Line 4 7]
	xcDebug "str:: $str"
	if { $what != $str } {
	    tk_dialog .dialog WARNING \
		    "Instead of reading \"$what\" word, \n\
		    a \"$str\" word has been read!!!\n\
		    PLEASE report to Tone.Kokalj@ijs.si" error 0 OK
	    return
	}

	if { $system(c95_version) == "95" } {
	    for {set i 1} {$i <= 6} {incr i} {
		set f [expr 10 + ($i - 1)*3]
		set l [expr $f + 2]
		set ftn25(I$i) [string range $Line $f $l]
		xcDebug "ftn25(I$i): $ftn25(I$i)"
	    }
	    
	    #read FORMAT: 2I4, 5F10.6,\n

	    #################
	    gets $fileID Line
	    #################

	    set ftn25(NROW) [string range $Line 0 3]
	    set ftn25(NCOL) [string range $Line 4 7]
	    xcDebug "(NROW,NCOL): $ftn25(NROW) $ftn25(NCOL)"

	    for {set i 1} {$i <= 5} {incr i} {
		set f [expr 8 + ($i - 1)*10]
		set l [expr $f + 9]
		set ftn25(X$i) [string range $Line $f $l]
		xcDebug "ftn25(X$i): $ftn25(X$i)"
	    }
	} else {
	    if { $system(c95_version) == "98" || $system(c95_version) == "03" } {
		# read FORMAT: A3,I1,A4,2I4,(3E12.5)
		#              2E12.5
		#              6I3,1X,A36
		# -%-2DOSS   1 202 0.00000E+00 4.54430E+00-1.84013E-01		
		# 0.00000E+00-9.05903E+02
		# 1 36  0  0  0  0            **********
		set ftn25(NROW) [string range $Line 8  11]
		set ftn25(NCOL) [string range $Line 12 15]
		xcDebug "(NROW,NCOL): $ftn25(NROW) $ftn25(NCOL)"
		
		set ftn25(X3)   [string range $Line 16 27]
		set ftn25(X4)   [string range $Line 28 39]
		set ftn25(X5)   [string range $Line 40 51]
		
		#################
		gets $fileID Line
		#################
		
		set ftn25(X1)   [string range $Line  0 11]
		set ftn25(X2)   [string range $Line 12 23]
	    } elseif { $system(c95_version) == "06" || $system(c95_version) == "09" } {
		# CRYSTAL06 read format: a3,i1,a4,2i5,1p,(3e12.5) ****
		#                        1p,3e12.5
		# -%-0DOSS    1  502 0.00000E+00 4.07550E-03-2.97766E-01
		# 1 36  0  0  0  0            **********
		set ftn25(NROW) [string range $Line 8  12]
		set ftn25(NCOL) [string range $Line 13 17]
		xcDebug "(NROW,NCOL): $ftn25(NROW) $ftn25(NCOL)"
		
		set ftn25(X3)   [string range $Line 18 29]
		set ftn25(X4)   [string range $Line 30 41]
		set ftn25(X5)   [string range $Line 42 54]
		
		#################
		gets $fileID Line
		#################
		
		set ftn25(X1)   [string range $Line  0 11]
		set ftn25(X2)   [string range $Line 12 23]

	    }

	    xcDebug "ftn25 X#1-5: $ftn25(X1) $ftn25(X2) $ftn25(X3) $ftn25(X4) $ftn25(X5)"
	    
	    #################
	    gets $fileID Line
	    #################
	    
	    for {set i 1} {$i <= 6} {incr i} {
		set f [expr ($i - 1) * 3]
		set l [expr $f + 2]
		set ftn25(I$i) [string range $Line $f $l]
		xcDebug "ftn25: I#$i= $ftn25(I$i)"
	    }
	}	    

	set N [expr $ftn25(NCOL) * $ftn25(NROW)]
	if { $what == "DOSS" } { set N $ftn25(NCOL) }
        
	set c 0
	if { $what != "BAND" } {
	    for {set i 1} {$i <= $N} {incr i} {
		# read FORMAT: 6(1PE12.5) several times
		if { $c == (6 * ($c / 6)) } {
		    set i6 0
		    #################
		    gets $fileID Line
		    #################
		}
		set f [expr $i6 * 12]
		set l [expr $f + 11]
		incr c
		incr i6

		set grafdata($gID,$c,$is,$ng) [string range $Line $f $l]
		xcDebug "value: $c $grafdata($gID,$c,$is,$ng)"

		if { $c == 1 } {
		    set ftn25(Ymin) $grafdata($gID,1,$is,$ng)
		    set ftn25(Ymax) $grafdata($gID,1,$is,$ng)
		} else {
		    if { $grafdata($gID,$c,$is,$ng) < $ftn25(Ymin) } { 
			set ftn25(Ymin) $grafdata($gID,$c,$is,$ng)
		    } elseif { $grafdata($gID,$c,$is,$ng) > $ftn25(Ymax) } {
			set ftn25(Ymax) $grafdata($gID,$c,$is,$ng)
		    }
		}
	    }
	} else {
	    # t.k: change for UHF
	    # read BANDS
	    set count 0
	    for {set i 1} {$i <= $ftn25(NCOL)} {incr i} {
		set j0 [expr 1 + $ftn25(NROW) * ($nproj - 1)]
		set jN [expr $ftn25(NROW) * $nproj]
		set ip [expr $grafdata($gID,N_point,$ng) + $i]
		xcDebug "(j0,jN,ip): $j0 , $jN , $ip"
		for {set j $j0} {$j <= $jN } {incr j} {
		    if { $count == (6 * ($count / 6)) } {
			set i6 0
			#################
			gets $fileID Line
			#################
		    }
		    set f [expr $i6 * 12]
		    set l [expr $f + 11]
		    set grafdata($gID,$ip,$j,$ng) [string range $Line $f $l]
		    incr i6
		    incr count

		    xcDebug "band: $j;  Kpoint: $ip; value: $grafdata($gID,$ip,$j,$ng)"		
		}
	    }
	}
    }
}


proc FTN25_MustBeNumber {value returnvalue text} {
    global system prop
    if [catch {expr abs($value)}] {
	set button [tk_dialog [WidgetName] ERROR $text error 0 OK Details]
	if $button {
	    DispC95Output $system(SCRDIR) $prop(file)25 \
		    "CRYSTAL-95/98/03/06's Unit 25" 1
	}
	return $returnvalue
    }
    return $value
}

APT Browse - Built by Thomas Orozco.