coordinates

Table 599. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idcoordinates
nameCartesian coordinates
pattern\s+\*{20,}\s*$\s+\*\*\*\*\s+Cartesian\sCoordinates\s\/\sBohr,\sAngstrom.*
pattern2\s*Cartesian\scoordinates\sin\sAngstrom:\s*
endPattern.*[0-9]\s*$\s*
endPattern2.*[0-9]\s*$\s*-{20,}\s*
endOffset1
repeat*
xml:basemodules/coordinates.xml


Input. 

                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      N1              -0.000329       0.000000      -8.480849             -0.000174       0.000000      -4.487872
        2      C2               0.000056       0.000000       1.868456              0.000030       0.000000       0.988744
        3      C3               0.000079       2.304225       0.461974              0.000042       1.219344       0.244466
        4      C4               0.000093       2.296046      -2.173609              0.000049       1.215015      -1.150224
        5      C5               0.000078      -2.304225       0.461974              0.000041      -1.219344       0.244466
        6      C6               0.000095      -2.296046      -2.173609              0.000050      -1.215015      -1.150224
        7      C7               0.000061       0.000000      -3.552689              0.000032       0.000000      -1.880002
        8      C8              -0.000120       0.000000      -6.258363             -0.000064       0.000000      -3.311783
        9      H9               0.000105       4.105435      -3.202743              0.000056       2.172503      -1.694818
       10      H10              0.000042       4.135857       1.440732              0.000022       2.188601       0.762403
       11      H11              0.000115      -4.105435      -3.202743              0.000061      -2.172503      -1.694818
       12      H12              0.000032      -4.135857       1.440732              0.000017      -2.188601       0.762403
       13      N13              0.000007       0.000000       4.892017              0.000004       0.000000       2.588744
       14      C14              1.309504      -2.268145       5.818004              0.692960      -1.200251       3.078755
       15      H15              1.669031      -2.077449       7.798631              0.883213      -1.099338       4.126858
       16      H16              0.150759      -3.893763       5.496772              0.079778      -2.060490       2.908767
       17      H17              3.061892      -2.484185       4.832624              1.620284      -1.314574       2.557314
       18      C18              1.309506       2.268143       5.818004              0.692961       1.200250       3.078755
       19      H19              0.179321       3.901209       5.438146              0.094893       2.064431       2.877743
       20      H20              1.611150       2.105902       7.810791              0.852584       1.114395       4.133292
       21      H21              3.091220       2.448281       4.879091              1.635803       1.295574       2.581904

	

Input. 

      Cartesian coordinates in Angstrom:
      -----------------------------------------------------
      No.  Label        X            Y            Z        
      -----------------------------------------------------
       1   N1        -0.00017425   0.00000000  -4.48787180
       2   C2         0.00002955   0.00000000   0.98874410
       3   C3         0.00004205   1.21934360   0.24446610
       4   C4         0.00004915   1.21501530  -1.15022430
       5   C5         0.00004115  -1.21934360   0.24446610
       6   C6         0.00005015  -1.21501530  -1.15022430
       7   C7         0.00003235   0.00000000  -1.88000200
       8   C8        -0.00006365   0.00000000  -3.31178300
       9   H9         0.00005565   2.17250290  -1.69481840
      10   H10        0.00002205   2.18860110   0.76240260
      11   H11        0.00006095  -2.17250290  -1.69481840
      12   H12        0.00001705  -2.18860110   0.76240260
      13   N13        0.00000365   0.00000000   2.58874410
      14   C14        0.69295969  -1.20025054   3.07875488
      15   H15        0.88321339  -1.09933846   4.12685806
      16   H16        0.07977834  -2.06049040   2.90876657
      17   H17        1.62028373  -1.31457415   2.55731434
      18   C18        0.69296088   1.20024985   3.07875488
      19   H19        0.09489284   2.06443086   2.87774294
      20   H20        0.85258368   1.11439520   4.13329248
      21   H21        1.63580339   1.29557437   2.58190356
      -----------------------------------------------------	
	

Output text. 

<comment class="example.output" id="coordinates">
		
 		<module cmlx:templateRef="coordinates">
 			<list id="coordinates">
	            <scalar dataType="xsd:string" dictRef="x:label">N1</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C2</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C3</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C4</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C5</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C6</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C7</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C8</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H9</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H10</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H11</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H12</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">N13</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C14</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H15</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H16</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H17</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C18</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H19</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H20</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H21</scalar>
	            <array dataType="xsd:double" dictRef="cc:x3" size="21">-0.000174 0.000030 0.000042 0.000049 0.000041 0.000050 0.000032 -0.000064 0.000056 0.000022 0.000061 0.000017 0.000004 0.692960 0.883213 0.079778 1.620284 0.692961 0.094893 0.852584 1.635803</array>
	            <array dataType="xsd:double" dictRef="cc:y3" size="21">0.000000 0.000000 1.219344 1.215015 -1.219344 -1.215015 0.000000 0.000000 2.172503 2.188601 -2.172503 -2.188601 0.000000 -1.200251 -1.099338 -2.060490 -1.314574 1.200250 2.064431 1.114395 1.295574</array>
	            <array dataType="xsd:double" dictRef="cc:z3" size="21">-4.487872 0.988744 0.244466 -1.150224 0.244466 -1.150224 -1.880002 -3.311783 -1.694818 0.762403 -1.694818 0.762403 2.588744 3.078755 4.126858 2.908767 2.557314 3.078755 2.877743 4.133292 2.581904</array>
	     	</list>
         </module>
	</comment>

Output text. 

<comment class="example.output" id="coordinates2">
		
         <module cmlx:templateRef="coordinates">
         	<list id="coordinates">
	            <scalar dataType="xsd:string" dictRef="x:label">N1</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C2</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C3</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C4</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C5</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C6</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C7</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C8</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H9</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H10</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H11</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H12</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">N13</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C14</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H15</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H16</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H17</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">C18</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H19</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H20</scalar>
	            <scalar dataType="xsd:string" dictRef="x:label">H21</scalar>
	            <array dataType="xsd:double" dictRef="cc:x3" size="21">-0.00017425 0.00002955 0.00004205 0.00004915 0.00004115 0.00005015 0.00003235 -0.00006365 0.00005565 0.00002205 0.00006095 0.00001705 0.00000365 0.69295969 0.88321339 0.07977834 1.62028373 0.69296088 0.09489284 0.85258368 1.63580339</array>
	            <array dataType="xsd:double" dictRef="cc:y3" size="21">0.00000000 0.00000000 1.21934360 1.21501530 -1.21934360 -1.21501530 0.00000000 0.00000000 2.17250290 2.18860110 -2.17250290 -2.18860110 0.00000000 -1.20025054 -1.09933846 -2.06049040 -1.31457415 1.20024985 2.06443086 1.11439520 1.29557437</array>
	            <array dataType="xsd:double" dictRef="cc:z3" size="21">-4.48787180 0.98874410 0.24446610 -1.15022430 0.24446610 -1.15022430 -1.88000200 -3.31178300 -1.69481840 0.76240260 -1.69481840 0.76240260 2.58874410 3.07875488 4.12685806 2.90876657 2.55731434 3.07875488 2.87774294 4.13329248 2.58190356</array>
			</list>	            
         </module>
	</comment>