// // time: Thu May 2 09:58:55 1996 // // version: 3.0.0 (format), 3.1.2 (DX) // // // MODULE main // // comment: This demo shows data from one application being mapped onto the surface generated from the data of another application. The data represent ab initio calculations of electron density and electrostatic potential for a non-nucleoside reverse transcriptase inhibitor of the HIV-1 virus. // comment: An isosurface is generated from the density data onto which the potential data is pseudo-color mapped. // comment: Red areas show highest potentials and blue the lowest. The values of the potential on the surface as well as // comment: a distance between atoms can be obtained by using Pick. Go to the control panel labeled PICK CONTROLS // comment: turn on Pick-ESP- value . Get into the picking mode from the view control panel. under options in the image window. Pick on as many locations on the molecular surface as you wish and see values for. A potentail value will be displayed at each location. // comment: To get the distance between 2 or more atoms, turn pick-ESP-value off, then turn off the Potential-Surface. Turn on the Measure-Distance // comment: from PICK CONTROLS then go to the View Controls under Options in the image window, enable pick from the Mode selector, then select // comment: Distance from the Pick(s) parameter. Click the mouse at two locations on the molecule .You will get the distance between the points as text at the bottom of the image. To measure a Bond Angle just go back to the Pick(s) parameter and choose Bond_angle and click the mouse at three atoms. NOTE... Do not use the Execute on change command for these functions becaue you will always get the first value only and where 2 or 3 vales are needed, DX will complain. // comment: These data were computed from the Gaussian92 and Hondo // comment: These data are regular scalar, gridded 100x100x100 // comment: // workspace: width = 1496, height = 1101 // layout: snap = 0, width = 50, height = 50, align = UL // macro main( ) -> ( ) { // // node Selector[1]: x = 11, y = 704, inputs = 7, label = Selector // input[1]: defaulting = 0, visible = 0, type = 32, value = "Selector_1" // input[2]: defaulting = 0, visible = 0, type = 32, value = "on" // input[3]: defaulting = 0, visible = 0, type = 29, value = 1 // input[4]: defaulting = 1, visible = 0, type = 16777248, value = { "on" "off" } // input[5]: defaulting = 1, visible = 0, type = 16777245, value = { 1 0 } // output[1]: visible = 1, type = 29, value = 1 // output[2]: visible = 0, type = 32, value = "on" // // // node Pick[1]: x = 5, y = 193, inputs = 8, label = ESP-value // input[1]: defaulting = 0, visible = 0, type = 32, value = "Pick_1" // input[2]: defaulting = 0, visible = 0, type = 32, value = NULL // input[3]: defaulting = 0, visible = 0, type = 16777224, value = NULL // input[4]: defaulting = 0, visible = 0, type = 3, value = 1363 // input[5]: visible = 0 // input[6]: defaulting = 0, visible = 0, type = 3, value = NULL // main_Pick_1_out_1 = Pick( main_Pick_1_in_1, main_Pick_1_in_2, main_Pick_1_in_3, main_Pick_1_in_4, main_Pick_1_in_5, main_Pick_1_in_6, main_Pick_1_in_7, main_Pick_1_in_8 ) [instance: 1, cache: 1]; // // node Import[2]: x = 306, y = 19, inputs = 6, label = Import // input[1]: defaulting = 0, visible = 1, type = 32, value = "R82150_esp_631G_grid.dx" // input[2]: visible = 0 // input[3]: visible = 0 // main_Import_2_out_1 = Import( main_Import_2_in_1, main_Import_2_in_2, main_Import_2_in_3, main_Import_2_in_4, main_Import_2_in_5, main_Import_2_in_6 ) [instance: 2, cache: 1]; // // node Partition[10]: x = 266, y = 175, inputs = 3, label = Partition // input[2]: visible = 0 // main_Partition_10_out_1 = Partition( main_Import_2_out_1, main_Partition_10_in_2, main_Partition_10_in_3 ) [instance: 10, cache: 1]; // // node Map[2]: x = 64, y = 284, inputs = 4, label = Map // main_Map_2_out_1 = Map( main_Pick_1_out_1, main_Partition_10_out_1, main_Map_2_in_3, main_Map_2_in_4 ) [instance: 2, cache: 1]; // // node Compute[3]: x = 7, y = 365, inputs = 3, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "(rint($0*1000.))/10000." // input[3]: visible = 0 // expression: value = (rint(a*1000.))/10000. // name[2]: value = a // name[3]: value = b // main_Compute_3_out_1 = Compute( main_Compute_3_in_1, main_Map_2_out_1, main_Compute_3_in_3 ) [instance: 3, cache: 1]; // // node Glyph[3]: x = 115, y = 371, inputs = 7, label = Glyph // input[2]: defaulting = 0, visible = 0, type = 32, value = "text font=area" // input[3]: visible = 0 // input[4]: defaulting = 0, visible = 0, type = 5, value = 1.6 // input[5]: visible = 0 // main_Glyph_3_out_1 = Glyph( main_Compute_3_out_1, main_Glyph_3_in_2, main_Glyph_3_in_3, main_Glyph_3_in_4, main_Glyph_3_in_5, main_Glyph_3_in_6, main_Glyph_3_in_7 ) [instance: 3, cache: 1]; // // node Color[15]: x = 115, y = 480, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 0, type = 32, value = "white" // input[3]: visible = 0 // main_Color_15_out_1 = Color( main_Glyph_3_out_1, main_Color_15_in_2, main_Color_15_in_3, main_Color_15_in_4, main_Color_15_in_5 ) [instance: 15, cache: 1]; // // node Translate[1]: x = 98, y = 556, inputs = 2, label = Translate // input[2]: defaulting = 0, visible = 0, type = 8, value = [.015 0 0] // main_Translate_1_out_1 = Translate( main_Color_15_out_1, main_Translate_1_in_2 ) [instance: 1, cache: 1]; // // node Glyph[1]: x = 22, y = 474, inputs = 7, label = Glyph // input[2]: defaulting = 0, visible = 0, type = 32, value = "text font=area" // input[3]: defaulting = 0, visible = 0, type = 5, value = 1.0 // input[4]: defaulting = 0, visible = 0, type = 5, value = 1.6 // input[5]: visible = 0 // main_Glyph_1_out_1 = Glyph( main_Compute_3_out_1, main_Glyph_1_in_2, main_Glyph_1_in_3, main_Glyph_1_in_4, main_Glyph_1_in_5, main_Glyph_1_in_6, main_Glyph_1_in_7 ) [instance: 1, cache: 1]; // // node Color[2]: x = 27, y = 555, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 0, type = 32, value = "white" // input[3]: visible = 0 // main_Color_2_out_1 = Color( main_Glyph_1_out_1, main_Color_2_in_2, main_Color_2_in_3, main_Color_2_in_4, main_Color_2_in_5 ) [instance: 2, cache: 1]; // // node Collect[3]: x = 121, y = 658, inputs = 2, label = Collect // main_Collect_3_out_1 = Collect( main_Translate_1_out_1, main_Color_2_out_1 ) [instance: 3, cache: 1]; // // node Switch[3]: x = 138, y = 742, inputs = 3, label = Switch // input[3]: visible = 0 // main_Switch_3_out_1 = Switch( main_Selector_1_out_1, main_Collect_3_out_1, main_Switch_3_in_3 ) [instance: 3, cache: 1]; // // node BALLnSTICK2[1]: x = 1393, y = 266, inputs = 8, label = BALLnSTICK2 // input[1]: defaulting = 0, visible = 1, type = 32, value = "R82150_den_631G_ms.dx" // input[2]: defaulting = 0, visible = 0, type = 32, value = "molcolor.dx" // input[3]: defaulting = 0, visible = 0, type = 32, value = "radii.dx" // input[4]: defaulting = 0, visible = 0, type = 5, value = 1.0 // input[5]: defaulting = 0, visible = 0, type = 5, value = .65 // input[6]: defaulting = 0, visible = 0, type = 67108863, value = 1 // input[7]: defaulting = 0, visible = 0, type = 67108863, value = "pink" // input[8]: defaulting = 0, visible = 0, type = 67108863, value = .18 // main_BALLnSTICK2_1_out_1, main_BALLnSTICK2_1_out_2 = BALLnSTICK2( main_BALLnSTICK2_1_in_1, main_BALLnSTICK2_1_in_2, main_BALLnSTICK2_1_in_3, main_BALLnSTICK2_1_in_4, main_BALLnSTICK2_1_in_5, main_BALLnSTICK2_1_in_6, main_BALLnSTICK2_1_in_7, main_BALLnSTICK2_1_in_8 ) [instance: 1, cache: 1]; // // node Transmitter[5]: x = 1402, y = 357, inputs = 1, label = BALLnSTICK // BALLnSTICK = main_BALLnSTICK2_1_out_1; // // node Receiver[5]: x = 258, y = 658, inputs = 1, label = BALLnSTICK // main_Receiver_5_out_1 = BALLnSTICK; // // node Selector[2]: x = 211, y = 381, inputs = 7, label = Selector // input[1]: defaulting = 0, visible = 0, type = 32, value = "Selector_2" // input[2]: defaulting = 0, visible = 0, type = 32, value = "Measure_Distance" // input[3]: defaulting = 0, visible = 0, type = 29, value = 1 // input[4]: defaulting = 1, visible = 0, type = 16777248, value = { "Measure_Distance" "Bond_Angle" } // input[5]: defaulting = 1, visible = 0, type = 16777245, value = { 1 2 } // output[1]: visible = 1, type = 29, value = 1 // output[2]: visible = 0, type = 32, value = "Measure_Distance" // // // node Pick[2]: x = 491, y = 2, inputs = 8, label = Distance // input[1]: defaulting = 0, visible = 0, type = 32, value = "Pick_2" // input[2]: defaulting = 0, visible = 0, type = 32, value = "Image_1" // input[3]: defaulting = 0, visible = 0, type = 16777224, value = NULL // input[4]: defaulting = 0, visible = 0, type = 3, value = 712 // input[5]: visible = 0 // input[6]: defaulting = 0, visible = 0, type = 3, value = NULL // main_Pick_2_out_1 = Pick( main_Pick_2_in_1, main_Pick_2_in_2, main_Pick_2_in_3, main_Pick_2_in_4, main_Pick_2_in_5, main_Pick_2_in_6, main_Pick_2_in_7, main_Pick_2_in_8 ) [instance: 2, cache: 1]; // // node Inquire[1]: x = 444, y = 93, inputs = 3, label = Inquire // input[2]: defaulting = 0, visible = 0, type = 32, value = "is empty" // input[3]: visible = 0 // main_Inquire_1_out_1 = Inquire( main_Pick_2_out_1, main_Inquire_1_in_2, main_Inquire_1_in_3 ) [instance: 1, cache: 1]; // // node Compute[5]: x = 634, y = 169, inputs = 3, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "int($0+1)" // input[3]: visible = 0 // expression: value = int(a+1) // name[2]: value = a // name[3]: value = b // main_Compute_5_out_1 = Compute( main_Compute_5_in_1, main_Inquire_1_out_1, main_Compute_5_in_3 ) [instance: 5, cache: 1]; // // node Compute[6]: x = 634, y = 259, inputs = 3, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "($0==2)?0:$0" // input[3]: visible = 0 // expression: value = (a==2)?0:a // name[2]: value = a // name[3]: value = b // main_Compute_6_out_1 = Compute( main_Compute_6_in_1, main_Compute_5_out_1, main_Compute_6_in_3 ) [instance: 6, cache: 1]; // // node Extract[2]: x = 531, y = 91, inputs = 2, label = Extract // input[2]: defaulting = 0, visible = 0, type = 32, value = "positions" // main_Extract_2_out_1 = Extract( main_Pick_2_out_1, main_Extract_2_in_2 ) [instance: 2, cache: 1]; // // node Route[1]: x = 646, y = 349, inputs = 2, outputs = 2, label = Route // output[2]: visible = 0 // main_Route_1_out_1, main_Route_1_out_2 = Route( main_Compute_6_out_1, main_Extract_2_out_1 ) [instance: 1, cache: 1]; // // node List[2]: x = 659, y = 427, inputs = 2, label = List // input[2]: visible = 0 // main_List_2_out_1 = List( main_Route_1_out_1, main_List_2_in_2 ) [instance: 2, cache: 1]; // // node Construct[4]: x = 629, y = 490, inputs = 4, label = Construct // input[2]: visible = 0 // input[3]: visible = 0 // input[4]: visible = 0 // main_Construct_4_out_1 = Construct( main_List_2_out_1, main_Construct_4_in_2, main_Construct_4_in_3, main_Construct_4_in_4 ) [instance: 4, cache: 1]; // // node Tube[2]: x = 647, y = 574, inputs = 4, label = Tube // input[2]: defaulting = 0, visible = 0, type = 5, value = .1 // input[3]: defaulting = 0, visible = 0, type = 1, value = NULL // main_Tube_2_out_1 = Tube( main_Construct_4_out_1, main_Tube_2_in_2, main_Tube_2_in_3, main_Tube_2_in_4 ) [instance: 2, cache: 1]; // // node Color[12]: x = 559, y = 594, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 0, type = 32, value = "magenta" // input[3]: visible = 0 // main_Color_12_out_1 = Color( main_Tube_2_out_1, main_Color_12_in_2, main_Color_12_in_3, main_Color_12_in_4, main_Color_12_in_5 ) [instance: 12, cache: 1]; // // node Switch[4]: x = 219, y = 475, inputs = 3, label = Switch // input[3]: visible = 0 // main_Switch_4_out_1 = Switch( main_Selector_2_out_1, main_Color_12_out_1, main_Switch_4_in_3 ) [instance: 4, cache: 1]; // // node Colormap[1]: x = 365, y = 209, inputs = 19, label = Colormap // input[1]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 0.666667] [0.26602556 0.663158] [0.61218 0.0] [1.0 0.0] } // input[2]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 1.0] [0.26602556 1.0] [0.61218 1.0] [1.0 1.0] } // input[3]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 1.0] [0.26602556 1.0] [0.61218 1.0] [1.0 1.0] } // input[4]: defaulting = 0, visible = 0, type = 16777224, value = { [0.0 0.955056] [0.22115378 0.966292] [0.23076933 0.314607] [0.52884622 0.247191] [0.74038444 0.831461] [0.98718 0.775281] [1.0 0.775281] } // input[5]: defaulting = 0, visible = 0, type = 32, value = "Colormap_1" // input[6]: visible = 0 // input[7]: defaulting = 1, visible = 0, type = 5, value = -0.15 // input[8]: defaulting = 1, visible = 0, type = 5, value = 0.3 // input[9]: defaulting = 1, visible = 0, type = 1, value = 20 // input[12]: defaulting = 0, visible = 0, type = 16777221, value = { -0.15 0.3 } // window: position = (25.5992,31.9990), size = 25.5992x31.9990 // main_Colormap_1_out_1[cache: 2], main_Colormap_1_out_2[cache: 2] = Colormap( main_Colormap_1_in_1, main_Colormap_1_in_2, main_Colormap_1_in_3, main_Colormap_1_in_4, main_Colormap_1_in_5, main_Colormap_1_in_6, main_Colormap_1_in_7, main_Colormap_1_in_8, main_Colormap_1_in_9, main_Colormap_1_in_10, main_Colormap_1_in_11, main_Colormap_1_in_12, main_Colormap_1_in_13, main_Colormap_1_in_14, main_Colormap_1_in_15, main_Colormap_1_in_16, main_Colormap_1_in_17, main_Colormap_1_in_18, main_Colormap_1_in_19 ) [instance: 1, cache: 1]; // // node ColorBar[1]: x = 280, y = 270, inputs = 12, label = ColorBar // input[2]: defaulting = 0, visible = 0, type = 8, value = [0.085 0.5] // input[3]: visible = 0 // input[4]: defaulting = 0, visible = 0, type = 3, value = NULL // input[8]: defaulting = 1, visible = 0, type = 32, value = "Electrostatic Potential" // input[9]: defaulting = 0, visible = 0, type = 16777248, value = {"white"} // input[10]: defaulting = 0, visible = 0, type = 16777248, value = {"frame"} // input[11]: defaulting = 0, visible = 0, type = 5, value = 2.0 // input[12]: defaulting = 0, visible = 0, type = 32, value = "area" // main_ColorBar_1_out_1 = ColorBar( main_Colormap_1_out_1, main_ColorBar_1_in_2, main_ColorBar_1_in_3, main_ColorBar_1_in_4, main_ColorBar_1_in_5, main_ColorBar_1_in_6, main_ColorBar_1_in_7, main_ColorBar_1_in_8, main_ColorBar_1_in_9, main_ColorBar_1_in_10, main_ColorBar_1_in_11, main_ColorBar_1_in_12 ) [instance: 1, cache: 1]; // // node Transmitter[8]: x = 200, y = 303, inputs = 1, label = Colorbar // Colorbar = main_ColorBar_1_out_1; // // node Receiver[9]: x = 396, y = 666, inputs = 1, label = Colorbar // main_Receiver_9_out_1 = Colorbar; // // node Selector[4]: x = 305, y = 377, inputs = 7, label = Selector // input[1]: defaulting = 0, visible = 0, type = 32, value = "Selector_4" // input[2]: defaulting = 0, visible = 0, type = 32, value = "on" // input[3]: defaulting = 0, visible = 0, type = 29, value = 1 // input[4]: defaulting = 1, visible = 0, type = 16777248, value = { "on" "off" } // input[5]: defaulting = 1, visible = 0, type = 16777245, value = { 1 0 } // output[1]: visible = 1, type = 29, value = 1 // output[2]: visible = 0, type = 32, value = "on" // // // node Import[1]: x = 32, y = 12, inputs = 6, label = Import // input[1]: defaulting = 0, visible = 1, type = 32, value = "R82150_den_631G_grid.dx" // input[2]: visible = 0 // input[3]: visible = 0 // main_Import_1_out_1 = Import( main_Import_1_in_1, main_Import_1_in_2, main_Import_1_in_3, main_Import_1_in_4, main_Import_1_in_5, main_Import_1_in_6 ) [instance: 1, cache: 1]; // // node Partition[9]: x = 86, y = 117, inputs = 3, label = Partition // input[2]: visible = 0 // main_Partition_9_out_1 = Partition( main_Import_1_out_1, main_Partition_9_in_2, main_Partition_9_in_3 ) [instance: 9, cache: 1]; // // node Sequencer[1]: x = 151, y = 13, inputs = 7, label = Sequencer // input[1]: defaulting = 0, visible = 0, type = 32, value = "Sequencer_1" // input[4]: defaulting = 1, visible = 0, type = 1, value = 1 // input[5]: defaulting = 1, visible = 0, type = 1, value = 100 // input[6]: defaulting = 1, visible = 0, type = 1, value = 1 // input[7]: defaulting = 0, visible = 0, type = 16777217, value = { 1 100 1 1 100 1 } // vcr[1]: min = 1, max = 100, beg = 1, end = 100, cur = 71, inc = 1, loop = on, step = on, pal = on // window: position = (0.1148,0.1523), size = 0.2188x0.0781 // main_Sequencer_1_out_1 = @frame; // // node Compute[1]: x = 183, y = 100, inputs = 3, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "$0*.000021/.2" // input[3]: visible = 0 // expression: value = a*.000021/.2 // name[2]: value = a // name[3]: value = b // main_Compute_1_out_1 = Compute( main_Compute_1_in_1, main_Sequencer_1_out_1, main_Compute_1_in_3 ) [instance: 1, cache: 1]; // // node Isosurface[1]: x = 125, y = 205, inputs = 6, label = Isosurface // input[3]: visible = 0 // main_Isosurface_1_out_1 = Isosurface( main_Partition_9_out_1, main_Compute_1_out_1, main_Isosurface_1_in_3, main_Isosurface_1_in_4, main_Isosurface_1_in_5, main_Isosurface_1_in_6 ) [instance: 1, cache: 1]; // // node Map[1]: x = 489, y = 251, inputs = 4, label = Map // main_Map_1_out_1 = Map( main_Isosurface_1_out_1, main_Import_2_out_1, main_Map_1_in_3, main_Map_1_in_4 ) [instance: 1, cache: 1]; // // node Color[1]: x = 387, y = 376, inputs = 5, label = Color // main_Color_1_out_1 = Color( main_Map_1_out_1, main_Colormap_1_out_1, main_Colormap_1_out_2, main_Color_1_in_4, main_Color_1_in_5 ) [instance: 1, cache: 1]; // // node Shade[1]: x = 391, y = 474, inputs = 7, label = Shade // input[2]: defaulting = 0, visible = 0, type = 3, value = NULL // input[3]: defaulting = 0, visible = 0, type = 32, value = "smooth" // input[4]: defaulting = 0, visible = 0, type = 5, value = .3 // input[5]: defaulting = 0, visible = 0, type = 1, value = 20 // input[6]: defaulting = 0, visible = 0, type = 5, value = .7 // input[7]: defaulting = 1, visible = 0, type = 5, value = 1.4 // main_Shade_1_out_1 = Shade( main_Color_1_out_1, main_Shade_1_in_2, main_Shade_1_in_3, main_Shade_1_in_4, main_Shade_1_in_5, main_Shade_1_in_6, main_Shade_1_in_7 ) [instance: 1, cache: 1]; // // node Switch[5]: x = 307, y = 475, inputs = 3, label = Switch // input[3]: visible = 0 // main_Switch_5_out_1 = Switch( main_Selector_4_out_1, main_Shade_1_out_1, main_Switch_5_in_3 ) [instance: 5, cache: 1]; // // node Caption[19]: x = 633, y = 842, inputs = 9, label = Caption // input[1]: defaulting = 0, visible = 0, type = 32, value = "Surface values = Potential" // input[2]: defaulting = 0, visible = 0, type = 8, value = [.076 .073] // input[5]: defaulting = 0, visible = 0, type = 5, value = 0.0 // input[6]: defaulting = 0, visible = 0, type = 1, value = 23 // input[7]: defaulting = 0, visible = 0, type = 32, value = "area" // main_Caption_19_out_1 = Caption( main_Caption_19_in_1, main_Caption_19_in_2, main_Caption_19_in_3, main_Caption_19_in_4, main_Caption_19_in_5, main_Caption_19_in_6, main_Caption_19_in_7, main_Caption_19_in_8, main_Caption_19_in_9 ) [instance: 19, cache: 1]; // // node Caption[15]: x = 1276, y = 725, inputs = 9, label = Caption // input[1]: defaulting = 0, visible = 0, type = 32, value = "van der Waals surface colored by Electrostatic Potential" // input[2]: defaulting = 0, visible = 0, type = 8, value = [.5 .90] // input[6]: defaulting = 0, visible = 0, type = 1, value = 25 // input[7]: defaulting = 0, visible = 0, type = 32, value = "area" // main_Caption_15_out_1 = Caption( main_Caption_15_in_1, main_Caption_15_in_2, main_Caption_15_in_3, main_Caption_15_in_4, main_Caption_15_in_5, main_Caption_15_in_6, main_Caption_15_in_7, main_Caption_15_in_8, main_Caption_15_in_9 ) [instance: 15, cache: 1]; // // node Transmitter[9]: x = 1365, y = 734, inputs = 1, label = Caption2 // Caption2 = main_Caption_15_out_1; // // node Receiver[10]: x = 715, y = 842, inputs = 1, label = Caption2 // main_Receiver_10_out_1 = Caption2; // // node Caption[14]: x = 1278, y = 820, inputs = 9, label = Caption // input[1]: defaulting = 0, visible = 0, type = 32, value = "HIV-1 Reverse transcriptase inhibitor" // input[2]: defaulting = 0, visible = 0, type = 8, value = [.5 .96] // input[6]: defaulting = 0, visible = 0, type = 1, value = 25 // input[7]: defaulting = 0, visible = 0, type = 32, value = "area" // main_Caption_14_out_1 = Caption( main_Caption_14_in_1, main_Caption_14_in_2, main_Caption_14_in_3, main_Caption_14_in_4, main_Caption_14_in_5, main_Caption_14_in_6, main_Caption_14_in_7, main_Caption_14_in_8, main_Caption_14_in_9 ) [instance: 14, cache: 1]; // // node Transmitter[10]: x = 1367, y = 820, inputs = 1, label = Caption3 // Caption3 = main_Caption_14_out_1; // // node Receiver[11]: x = 797, y = 842, inputs = 1, label = Caption3 // main_Receiver_11_out_1 = Caption3; // // node Caption[20]: x = 1278, y = 645, inputs = 9, label = Caption // input[1]: defaulting = 0, visible = 0, type = 32, value = "Electrostatic Potential" // input[2]: defaulting = 0, visible = 0, type = 8, value = [.045 .5] // input[6]: defaulting = 0, visible = 0, type = 1, value = 20 // input[7]: defaulting = 0, visible = 0, type = 32, value = "area" // input[8]: defaulting = 0, visible = 0, type = 8, value = [0 1] // main_Caption_20_out_1 = Caption( main_Caption_20_in_1, main_Caption_20_in_2, main_Caption_20_in_3, main_Caption_20_in_4, main_Caption_20_in_5, main_Caption_20_in_6, main_Caption_20_in_7, main_Caption_20_in_8, main_Caption_20_in_9 ) [instance: 20, cache: 1]; // // node Transmitter[6]: x = 1365, y = 657, inputs = 1, label = Caption1 // Caption1 = main_Caption_20_out_1; // // node Receiver[7]: x = 882, y = 842, inputs = 1, label = Caption1 // main_Receiver_7_out_1 = Caption1; // // node Transmitter[7]: x = 703, y = 609, inputs = 1, label = construct // construct = main_Construct_4_out_1; // // node Receiver[8]: x = 1049, y = 810, inputs = 1, label = construct // main_Receiver_8_out_1 = construct; // // node Measure[1]: x = 1134, y = 842, inputs = 2, label = Measure // input[2]: defaulting = 0, visible = 0, type = 32, value = "length" // main_Measure_1_out_1 = Measure( main_Receiver_8_out_1, main_Measure_1_in_2 ) [instance: 1, cache: 1]; // // node Format[2]: x = 1181, y = 935, inputs = 3, label = Format // input[1]: defaulting = 0, visible = 0, type = 32, value = "Distance %f" // input[3]: visible = 0 // main_Format_2_out_1 = Format( main_Format_2_in_1, main_Measure_1_out_1, main_Format_2_in_3 ) [instance: 2, cache: 1]; // // node Caption[18]: x = 1014, y = 935, inputs = 9, label = Caption // input[2]: defaulting = 0, visible = 0, type = 8, value = [.065 .036] // input[3]: defaulting = 0, visible = 0, type = 3, value = NULL // input[5]: defaulting = 0, visible = 0, type = 5, value = 0.0 // input[6]: defaulting = 0, visible = 0, type = 1, value = 25 // input[7]: defaulting = 0, visible = 0, type = 32, value = "area" // main_Caption_18_out_1 = Caption( main_Format_2_out_1, main_Caption_18_in_2, main_Caption_18_in_3, main_Caption_18_in_4, main_Caption_18_in_5, main_Caption_18_in_6, main_Caption_18_in_7, main_Caption_18_in_8, main_Caption_18_in_9 ) [instance: 18, cache: 1]; // // node Collect[2]: x = 698, y = 935, inputs = 5, label = Collect // main_Collect_2_out_1 = Collect( main_Caption_19_out_1, main_Receiver_10_out_1, main_Receiver_11_out_1, main_Receiver_7_out_1, main_Caption_18_out_1 ) [instance: 2, cache: 1]; // // node Color[13]: x = 838, y = 1038, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 0, type = 32, value = "white" // input[3]: visible = 0 // main_Color_13_out_1 = Color( main_Collect_2_out_1, main_Color_13_in_2, main_Color_13_in_3, main_Color_13_in_4, main_Color_13_in_5 ) [instance: 13, cache: 1]; // // node Transmitter[13]: x = 903, y = 1038, inputs = 1, label = CaptionColor // CaptionColor = main_Color_13_out_1; // // node Receiver[15]: x = 493, y = 670, inputs = 1, label = CaptionColor // main_Receiver_15_out_1 = CaptionColor; // // node Pick[3]: x = 649, y = 10, inputs = 8, label = Bond_angle // input[1]: defaulting = 0, visible = 0, type = 32, value = "Pick_3" // input[2]: defaulting = 0, visible = 0, type = 32, value = NULL // input[3]: defaulting = 0, visible = 0, type = 16777224, value = NULL // input[4]: defaulting = 0, visible = 0, type = 3, value = 415 // input[5]: visible = 0 // input[6]: defaulting = 0, visible = 0, type = 3, value = NULL // input[7]: defaulting = 0, visible = 0, type = 3, value = 1 // main_Pick_3_out_1 = Pick( main_Pick_3_in_1, main_Pick_3_in_2, main_Pick_3_in_3, main_Pick_3_in_4, main_Pick_3_in_5, main_Pick_3_in_6, main_Pick_3_in_7, main_Pick_3_in_8 ) [instance: 3, cache: 1]; // // node Inquire[3]: x = 760, y = 256, inputs = 3, label = Inquire // input[2]: defaulting = 0, visible = 0, type = 32, value = "is empty" // input[3]: defaulting = 1, visible = 0, type = 32, value = "connections" // main_Inquire_3_out_1 = Inquire( main_Pick_3_out_1, main_Inquire_3_in_2, main_Inquire_3_in_3 ) [instance: 3, cache: 1]; // // node Compute[23]: x = 798, y = 492, inputs = 3, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "$0==1?0:1" // input[3]: visible = 0 // expression: value = a==1?0:1 // name[2]: value = a // name[3]: value = b // main_Compute_23_out_1 = Compute( main_Compute_23_in_1, main_Inquire_3_out_1, main_Compute_23_in_3 ) [instance: 23, cache: 1]; // // node Extract[7]: x = 806, y = 144, inputs = 2, label = Extract // input[2]: defaulting = 0, visible = 0, type = 32, value = "positions" // main_Extract_7_out_1 = Extract( main_Pick_3_out_1, main_Extract_7_in_2 ) [instance: 7, cache: 1]; // // node Construct[5]: x = 871, y = 266, inputs = 4, label = Construct // input[2]: visible = 0 // input[3]: visible = 0 // input[4]: visible = 0 // main_Construct_5_out_1 = Construct( main_Extract_7_out_1, main_Construct_5_in_2, main_Construct_5_in_3, main_Construct_5_in_4 ) [instance: 5, cache: 1]; // // node Tube[3]: x = 899, y = 351, inputs = 4, label = Tube // input[2]: defaulting = 0, visible = 0, type = 5, value = .15 // input[3]: defaulting = 0, visible = 0, type = 1, value = NULL // main_Tube_3_out_1 = Tube( main_Construct_5_out_1, main_Tube_3_in_2, main_Tube_3_in_3, main_Tube_3_in_4 ) [instance: 3, cache: 1]; // // node Color[17]: x = 898, y = 479, inputs = 5, label = Color // input[2]: visible = 0 // input[3]: visible = 0 // main_Color_17_out_1 = Color( main_Tube_3_out_1, main_Color_17_in_2, main_Color_17_in_3, main_Color_17_in_4, main_Color_17_in_5 ) [instance: 17, cache: 1]; // // node Extract[5]: x = 1441, y = 13, inputs = 2, label = Extract // input[2]: defaulting = 0, visible = 0, type = 32, value = "positions" // main_Extract_5_out_1 = Extract( main_BALLnSTICK2_1_out_2, main_Extract_5_in_2 ) [instance: 5, cache: 1]; // // node Extract[3]: x = 849, y = 26, inputs = 2, label = Extract // input[2]: defaulting = 0, visible = 0, type = 32, value = "atom_no" // main_Extract_3_out_1 = Extract( main_Pick_3_out_1, main_Extract_3_in_2 ) [instance: 3, cache: 1]; // // node Compute[16]: x = 932, y = 24, inputs = 2, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "int($0-1)" // expression: value = int(a-1) // name[2]: value = a // main_Compute_16_out_1 = Compute( main_Compute_16_in_1, main_Extract_3_out_1 ) [instance: 16, cache: 1]; // // node Select[4]: x = 1303, y = 14, inputs = 3, label = Select // main_Select_4_out_1 = Select( main_Extract_5_out_1, main_Compute_16_out_1, main_Select_4_in_3 ) [instance: 4, cache: 1]; // // node Select[1]: x = 1051, y = 24, inputs = 3, label = Select // input[2]: visible = 0 // main_Select_1_out_1 = Select( main_Select_4_out_1, main_Select_1_in_2, main_Select_1_in_3 ) [instance: 1, cache: 1]; // // node Select[2]: x = 1153, y = 23, inputs = 3, label = Select // input[2]: defaulting = 0, visible = 0, type = 1, value = 1 // main_Select_2_out_1 = Select( main_Select_4_out_1, main_Select_2_in_2, main_Select_2_in_3 ) [instance: 2, cache: 1]; // // node Compute[7]: x = 1013, y = 132, inputs = 3, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "$0-$1" // expression: value = a-b // name[2]: value = a // name[3]: value = b // main_Compute_7_out_1 = Compute( main_Compute_7_in_1, main_Select_1_out_1, main_Select_2_out_1 ) [instance: 7, cache: 1]; // // node Select[3]: x = 1288, y = 97, inputs = 3, label = Select // input[2]: defaulting = 0, visible = 0, type = 1, value = 2 // main_Select_3_out_1 = Select( main_Select_4_out_1, main_Select_3_in_2, main_Select_3_in_3 ) [instance: 3, cache: 1]; // // node Compute[8]: x = 1243, y = 201, inputs = 3, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "$1-$0" // expression: value = b-a // name[2]: value = a // name[3]: value = b // main_Compute_8_out_1 = Compute( main_Compute_8_in_1, main_Select_2_out_1, main_Select_3_out_1 ) [instance: 8, cache: 1]; // // node Compute[9]: x = 1136, y = 134, inputs = 3, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "$0 dot $1" // expression: value = a dot b // name[2]: value = a // name[3]: value = b // main_Compute_9_out_1 = Compute( main_Compute_9_in_1, main_Compute_7_out_1, main_Compute_8_out_1 ) [instance: 9, cache: 1]; // // node Compute[10]: x = 1129, y = 263, inputs = 4, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "acos(($0)/(mag($1)*mag($2)))" // expression: value = acos((a)/(mag(b)*mag(c))) // name[2]: value = a // name[3]: value = b // name[4]: value = c // main_Compute_10_out_1 = Compute( main_Compute_10_in_1, main_Compute_9_out_1, main_Compute_7_out_1, main_Compute_8_out_1 ) [instance: 10, cache: 1]; // // node Compute[11]: x = 1119, y = 351, inputs = 2, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "$0*180./3.1416" // expression: value = a*180./3.1416 // name[2]: value = a // main_Compute_11_out_1 = Compute( main_Compute_11_in_1, main_Compute_10_out_1 ) [instance: 11, cache: 1]; // // node Format[3]: x = 1127, y = 425, inputs = 3, label = Format // input[1]: defaulting = 0, visible = 0, type = 32, value = "Bond_Angle =%f" // input[3]: visible = 0 // main_Format_3_out_1 = Format( main_Format_3_in_1, main_Compute_11_out_1, main_Format_3_in_3 ) [instance: 3, cache: 1]; // // node Caption[21]: x = 1124, y = 503, inputs = 9, label = Caption // input[2]: defaulting = 0, visible = 0, type = 8, value = [.85 .04] // input[6]: defaulting = 0, visible = 0, type = 1, value = 25 // input[7]: defaulting = 0, visible = 0, type = 32, value = "area" // main_Caption_21_out_1[cache: 2] = Caption( main_Format_3_out_1, main_Caption_21_in_2, main_Caption_21_in_3, main_Caption_21_in_4, main_Caption_21_in_5, main_Caption_21_in_6, main_Caption_21_in_7, main_Caption_21_in_8, main_Caption_21_in_9 ) [instance: 21, cache: 1]; // // node Transmitter[11]: x = 1115, y = 575, inputs = 1, label = bond_angle // bond_angle = main_Caption_21_out_1; // // node Receiver[13]: x = 1027, y = 662, inputs = 1, label = bond_angle // main_Receiver_13_out_1 = bond_angle; // // node Collect[4]: x = 932, y = 657, inputs = 2, label = Collect // main_Collect_4_out_1 = Collect( main_Color_17_out_1, main_Receiver_13_out_1 ) [instance: 4, cache: 1]; // // node Switch[6]: x = 806, y = 670, inputs = 3, label = Switch // input[3]: visible = 0 // main_Switch_6_out_1 = Switch( main_Compute_23_out_1, main_Collect_4_out_1, main_Switch_6_in_3 ) [instance: 6, cache: 1]; // // node Collect[1]: x = 364, y = 818, inputs = 7, label = Collect // main_Collect_1_out_1 = Collect( main_Switch_3_out_1, main_Receiver_5_out_1, main_Switch_4_out_1, main_Receiver_9_out_1, main_Switch_5_out_1, main_Receiver_15_out_1, main_Switch_6_out_1 ) [instance: 1, cache: 1]; // // node Image[1]: x = 428, y = 914, inputs = 42, label = Image // input[1]: defaulting = 0, visible = 0, type = 67108863, value = "Image_1" // input[4]: defaulting = 0, visible = 0, type = 1, value = 1 // input[5]: defaulting = 0, visible = 0, type = 8, value = [1.20456 -0.914553 -0.353387] // input[6]: defaulting = 0, visible = 0, type = 8, value = [3.68286 -11.9143 -13.4171] // input[7]: defaulting = 1, visible = 0, type = 5, value = 19.9264 // input[8]: defaulting = 0, visible = 0, type = 1, value = 880 // input[9]: defaulting = 0, visible = 0, type = 5, value = 0.778 // input[10]: defaulting = 0, visible = 0, type = 8, value = [0.984717 0.124291 0.122003] // input[11]: defaulting = 0, visible = 0, type = 5, value = 60.0 // input[12]: defaulting = 0, visible = 0, type = 1, value = 1 // input[14]: defaulting = 0, visible = 0, type = 1, value = 1 // input[15]: defaulting = 0, visible = 0, type = 32, value = "none" // input[16]: defaulting = 0, visible = 0, type = 32, value = "none" // input[17]: defaulting = 1, visible = 0, type = 1, value = 1 // input[18]: defaulting = 1, visible = 0, type = 1, value = 1 // input[19]: defaulting = 0, visible = 0, type = 1, value = 0 // input[22]: defaulting = 0, visible = 0, type = 32, value = "black" // input[25]: defaulting = 0, visible = 0, type = 32, value = "/u/rsefeck/images/Homepage/hiv" // input[26]: defaulting = 0, visible = 0, type = 32, value = "tiff orient=portrait page=8.5x11.0 dpi=300" // input[29]: defaulting = 0, visible = 0, type = 3, value = 0 // input[30]: defaulting = 0, visible = 0, type = 16777248, value = {"", "", ""} // input[31]: defaulting = 0, visible = 0, type = 16777217, value = { 5 5 5 } // input[32]: defaulting = 0, visible = 0, type = 16777224, value = NULL // input[33]: defaulting = 0, visible = 0, type = 3, value = 0 // input[34]: defaulting = 0, visible = 0, type = 3, value = 1 // input[35]: defaulting = 0, visible = 0, type = 8, value = NULL // input[36]: defaulting = 0, visible = 0, type = 3, value = 1 // input[37]: defaulting = 0, visible = 0, type = 16777248, value = {"dimgrey", "wheat1", "red", "yellow"} // input[38]: defaulting = 0, visible = 0, type = 16777248, value = {"background", "grid", "ticks", "labels"} // input[39]: defaulting = 0, visible = 0, type = 5, value = 1.000000 // input[40]: defaulting = 0, visible = 0, type = 32, value = "area" // output[1]: visible = 0 // output[2]: visible = 0 // depth: value = 8 // window: position = (0.0539,0.2539), size = 0.6984x0.7109 // interaction mode = NONE // internal caching: 1 // main_Image_1_out_1, main_Image_1_out_2 = Image( main_Image_1_in_1, main_Collect_1_out_1, main_Image_1_in_3, main_Image_1_in_4, main_Image_1_in_5, main_Image_1_in_6, main_Image_1_in_7, main_Image_1_in_8, main_Image_1_in_9, main_Image_1_in_10, main_Image_1_in_11, main_Image_1_in_12, main_Image_1_in_13, main_Image_1_in_14, main_Image_1_in_15, main_Image_1_in_16, main_Image_1_in_17, main_Image_1_in_18, main_Image_1_in_19, main_Image_1_in_20, main_Image_1_in_21, main_Image_1_in_22, main_Image_1_in_23, main_Image_1_in_24, main_Image_1_in_25, main_Image_1_in_26, main_Image_1_in_27, main_Image_1_in_28, main_Image_1_in_29, main_Image_1_in_30, main_Image_1_in_31, main_Image_1_in_32, main_Image_1_in_33, main_Image_1_in_34, main_Image_1_in_35, main_Image_1_in_36, main_Image_1_in_37, main_Image_1_in_38, main_Image_1_in_39, main_Image_1_in_40, main_Image_1_in_41, main_Image_1_in_42 ) [instance: 1, cache: 1]; // network: end of macro body CacheScene("Image_1", main_Image_1_out_1, main_Image_1_out_2); } main_Selector_1_in_1 = "Selector_1"; main_Selector_1_in_2 = "on" ; main_Selector_1_in_3 = 1 ; main_Selector_1_in_4 = NULL; main_Selector_1_in_5 = NULL; main_Selector_1_in_6 = NULL; main_Selector_1_in_7 = NULL; main_Selector_1_out_1 = 1 ; main_Pick_1_in_1 = "Pick_1"; main_Pick_1_in_2 = NULL; main_Pick_1_in_3 = NULL; main_Pick_1_in_4 = 1363; main_Pick_1_in_5 = NULL; main_Pick_1_in_6 = NULL; main_Pick_1_in_7 = NULL; main_Pick_1_in_8 = NULL; main_Pick_1_out_1 = NULL; main_Import_2_in_1 = "R82150_esp_631G_grid.dx"; main_Import_2_in_2 = NULL; main_Import_2_in_3 = NULL; main_Import_2_in_4 = NULL; main_Import_2_in_5 = NULL; main_Import_2_in_6 = NULL; main_Import_2_out_1 = NULL; main_Partition_10_in_2 = NULL; main_Partition_10_in_3 = NULL; main_Partition_10_out_1 = NULL; main_Map_2_in_3 = NULL; main_Map_2_in_4 = NULL; main_Map_2_out_1 = NULL; main_Compute_3_in_1 = "(rint($0*1000.))/10000."; main_Compute_3_in_3 = NULL; main_Compute_3_out_1 = NULL; main_Glyph_3_in_2 = "text font=area"; main_Glyph_3_in_3 = NULL; main_Glyph_3_in_4 = 1.6; main_Glyph_3_in_5 = NULL; main_Glyph_3_in_6 = NULL; main_Glyph_3_in_7 = NULL; main_Glyph_3_out_1 = NULL; main_Color_15_in_2 = "white"; main_Color_15_in_3 = NULL; main_Color_15_in_4 = NULL; main_Color_15_in_5 = NULL; main_Color_15_out_1 = NULL; main_Translate_1_in_2 = [.015 0 0]; main_Translate_1_out_1 = NULL; main_Glyph_1_in_2 = "text font=area"; main_Glyph_1_in_3 = 1.0; main_Glyph_1_in_4 = 1.6; main_Glyph_1_in_5 = NULL; main_Glyph_1_in_6 = NULL; main_Glyph_1_in_7 = NULL; main_Glyph_1_out_1 = NULL; main_Color_2_in_2 = "white"; main_Color_2_in_3 = NULL; main_Color_2_in_4 = NULL; main_Color_2_in_5 = NULL; main_Color_2_out_1 = NULL; main_Collect_3_out_1 = NULL; main_Switch_3_in_3 = NULL; main_Switch_3_out_1 = NULL; main_BALLnSTICK2_1_in_1 = "R82150_den_631G_ms.dx"; main_BALLnSTICK2_1_in_2 = "molcolor.dx"; main_BALLnSTICK2_1_in_3 = "radii.dx"; main_BALLnSTICK2_1_in_4 = 1.0; main_BALLnSTICK2_1_in_5 = .65; main_BALLnSTICK2_1_in_6 = 1; main_BALLnSTICK2_1_in_7 = "pink"; main_BALLnSTICK2_1_in_8 = .18; main_BALLnSTICK2_1_out_1 = NULL; main_BALLnSTICK2_1_out_2 = NULL; main_Transmitter_5_out_1 = NULL; main_Receiver_5_out_1 = NULL; main_Selector_2_in_1 = "Selector_2"; main_Selector_2_in_2 = "Measure_Distance" ; main_Selector_2_in_3 = 1 ; main_Selector_2_in_4 = NULL; main_Selector_2_in_5 = NULL; main_Selector_2_in_6 = NULL; main_Selector_2_in_7 = NULL; main_Selector_2_out_1 = 1 ; main_Pick_2_in_1 = "Pick_2"; main_Pick_2_in_2 = "Image_1"; main_Pick_2_in_3 = NULL; main_Pick_2_in_4 = 712; main_Pick_2_in_5 = NULL; main_Pick_2_in_6 = NULL; main_Pick_2_in_7 = NULL; main_Pick_2_in_8 = NULL; main_Pick_2_out_1 = NULL; main_Inquire_1_in_2 = "is empty"; main_Inquire_1_in_3 = NULL; main_Inquire_1_out_1 = NULL; main_Compute_5_in_1 = "int($0+1)"; main_Compute_5_in_3 = NULL; main_Compute_5_out_1 = NULL; main_Compute_6_in_1 = "($0==2)?0:$0"; main_Compute_6_in_3 = NULL; main_Compute_6_out_1 = NULL; main_Extract_2_in_2 = "positions"; main_Extract_2_out_1 = NULL; main_Route_1_out_1 = NULL; main_List_2_in_2 = NULL; main_List_2_out_1 = NULL; main_Construct_4_in_2 = NULL; main_Construct_4_in_3 = NULL; main_Construct_4_in_4 = NULL; main_Construct_4_out_1 = NULL; main_Tube_2_in_2 = .1; main_Tube_2_in_3 = NULL; main_Tube_2_in_4 = NULL; main_Tube_2_out_1 = NULL; main_Color_12_in_2 = "magenta"; main_Color_12_in_3 = NULL; main_Color_12_in_4 = NULL; main_Color_12_in_5 = NULL; main_Color_12_out_1 = NULL; main_Switch_4_in_3 = NULL; main_Switch_4_out_1 = NULL; main_Colormap_1_in_1 = { [0.0 0.666667] [0.26602556 0.663158] [0.61218 0.0] [1.0 0.0] }; main_Colormap_1_in_2 = { [0.0 1.0] [0.26602556 1.0] [0.61218 1.0] [1.0 1.0] }; main_Colormap_1_in_3 = { [0.0 1.0] [0.26602556 1.0] [0.61218 1.0] [1.0 1.0] }; main_Colormap_1_in_4 = { [0.0 0.955056] [0.22115378 0.966292] [0.23076933 0.314607] [0.52884622 0.247191] [0.74038444 0.831461] [0.98718 0.775281] [1.0 0.775281] }; main_Colormap_1_in_5 = "Colormap_1"; main_Colormap_1_in_6 = NULL; main_Colormap_1_in_7 = NULL; main_Colormap_1_in_8 = NULL; main_Colormap_1_in_9 = NULL; main_Colormap_1_in_10 = NULL; main_Colormap_1_in_11 = NULL; main_Colormap_1_in_12 = { -0.15 0.3 }; main_Colormap_1_in_13 = NULL; main_Colormap_1_in_14 = NULL; main_Colormap_1_in_15 = NULL; main_Colormap_1_in_16 = NULL; main_Colormap_1_in_17 = NULL; main_Colormap_1_in_18 = NULL; main_Colormap_1_in_19 = NULL; main_Colormap_1_out_1 = NULL; main_Colormap_1_out_2 = NULL; main_ColorBar_1_in_2 = [0.085 0.5]; main_ColorBar_1_in_3 = NULL; main_ColorBar_1_in_4 = NULL; main_ColorBar_1_in_5 = NULL; main_ColorBar_1_in_6 = NULL; main_ColorBar_1_in_7 = NULL; main_ColorBar_1_in_8 = NULL; main_ColorBar_1_in_9 = {"white"}; main_ColorBar_1_in_10 = {"frame"}; main_ColorBar_1_in_11 = 2.0; main_ColorBar_1_in_12 = "area"; main_ColorBar_1_out_1 = NULL; main_Transmitter_8_out_1 = NULL; main_Receiver_9_out_1 = NULL; main_Selector_4_in_1 = "Selector_4"; main_Selector_4_in_2 = "on" ; main_Selector_4_in_3 = 1 ; main_Selector_4_in_4 = NULL; main_Selector_4_in_5 = NULL; main_Selector_4_in_6 = NULL; main_Selector_4_in_7 = NULL; main_Selector_4_out_1 = 1 ; main_Import_1_in_1 = "R82150_den_631G_grid.dx"; main_Import_1_in_2 = NULL; main_Import_1_in_3 = NULL; main_Import_1_in_4 = NULL; main_Import_1_in_5 = NULL; main_Import_1_in_6 = NULL; main_Import_1_out_1 = NULL; main_Partition_9_in_2 = NULL; main_Partition_9_in_3 = NULL; main_Partition_9_out_1 = NULL; main_Sequencer_1_in_1 = "Sequencer_1"; main_Sequencer_1_in_2 = NULL; main_Sequencer_1_in_3 = NULL; main_Sequencer_1_in_4 = NULL; main_Sequencer_1_in_5 = NULL; main_Sequencer_1_in_6 = NULL; main_Sequencer_1_in_7 = { 1 100 1 1 100 1 }; main_Sequencer_1_out_1 = NULL; @startframe = 1; @nextframe = @startframe; @endframe = 100; @deltaframe = 1; main_Compute_1_in_1 = "$0*.000021/.2"; main_Compute_1_in_3 = NULL; main_Compute_1_out_1 = NULL; main_Isosurface_1_in_3 = NULL; main_Isosurface_1_in_4 = NULL; main_Isosurface_1_in_5 = NULL; main_Isosurface_1_in_6 = NULL; main_Isosurface_1_out_1 = NULL; main_Map_1_in_3 = NULL; main_Map_1_in_4 = NULL; main_Map_1_out_1 = NULL; main_Color_1_in_4 = NULL; main_Color_1_in_5 = NULL; main_Color_1_out_1 = NULL; main_Shade_1_in_2 = NULL; main_Shade_1_in_3 = "smooth"; main_Shade_1_in_4 = .3; main_Shade_1_in_5 = 20; main_Shade_1_in_6 = .7; main_Shade_1_in_7 = NULL; main_Shade_1_out_1 = NULL; main_Switch_5_in_3 = NULL; main_Switch_5_out_1 = NULL; main_Caption_19_in_1 = "Surface values = Potential"; main_Caption_19_in_2 = [.076 .073]; main_Caption_19_in_3 = NULL; main_Caption_19_in_4 = NULL; main_Caption_19_in_5 = 0.0; main_Caption_19_in_6 = 23; main_Caption_19_in_7 = "area"; main_Caption_19_in_8 = NULL; main_Caption_19_in_9 = NULL; main_Caption_19_out_1 = NULL; main_Caption_15_in_1 = "van der Waals surface colored by Electrostatic Potential"; main_Caption_15_in_2 = [.5 .90]; main_Caption_15_in_3 = NULL; main_Caption_15_in_4 = NULL; main_Caption_15_in_5 = NULL; main_Caption_15_in_6 = 25; main_Caption_15_in_7 = "area"; main_Caption_15_in_8 = NULL; main_Caption_15_in_9 = NULL; main_Caption_15_out_1 = NULL; main_Transmitter_9_out_1 = NULL; main_Receiver_10_out_1 = NULL; main_Caption_14_in_1 = "HIV-1 Reverse transcriptase inhibitor"; main_Caption_14_in_2 = [.5 .96]; main_Caption_14_in_3 = NULL; main_Caption_14_in_4 = NULL; main_Caption_14_in_5 = NULL; main_Caption_14_in_6 = 25; main_Caption_14_in_7 = "area"; main_Caption_14_in_8 = NULL; main_Caption_14_in_9 = NULL; main_Caption_14_out_1 = NULL; main_Transmitter_10_out_1 = NULL; main_Receiver_11_out_1 = NULL; main_Caption_20_in_1 = "Electrostatic Potential"; main_Caption_20_in_2 = [.045 .5]; main_Caption_20_in_3 = NULL; main_Caption_20_in_4 = NULL; main_Caption_20_in_5 = NULL; main_Caption_20_in_6 = 20; main_Caption_20_in_7 = "area"; main_Caption_20_in_8 = [0 1]; main_Caption_20_in_9 = NULL; main_Caption_20_out_1 = NULL; main_Transmitter_6_out_1 = NULL; main_Receiver_7_out_1 = NULL; main_Transmitter_7_out_1 = NULL; main_Receiver_8_out_1 = NULL; main_Measure_1_in_2 = "length"; main_Measure_1_out_1 = NULL; main_Format_2_in_1 = "Distance %f"; main_Format_2_in_3 = NULL; main_Format_2_out_1 = NULL; main_Caption_18_in_2 = [.065 .036]; main_Caption_18_in_3 = NULL; main_Caption_18_in_4 = NULL; main_Caption_18_in_5 = 0.0; main_Caption_18_in_6 = 25; main_Caption_18_in_7 = "area"; main_Caption_18_in_8 = NULL; main_Caption_18_in_9 = NULL; main_Caption_18_out_1 = NULL; main_Collect_2_out_1 = NULL; main_Color_13_in_2 = "white"; main_Color_13_in_3 = NULL; main_Color_13_in_4 = NULL; main_Color_13_in_5 = NULL; main_Color_13_out_1 = NULL; main_Transmitter_13_out_1 = NULL; main_Receiver_15_out_1 = NULL; main_Pick_3_in_1 = "Pick_3"; main_Pick_3_in_2 = NULL; main_Pick_3_in_3 = NULL; main_Pick_3_in_4 = 415; main_Pick_3_in_5 = NULL; main_Pick_3_in_6 = NULL; main_Pick_3_in_7 = 1; main_Pick_3_in_8 = NULL; main_Pick_3_out_1 = NULL; main_Inquire_3_in_2 = "is empty"; main_Inquire_3_in_3 = NULL; main_Inquire_3_out_1 = NULL; main_Compute_23_in_1 = "$0==1?0:1"; main_Compute_23_in_3 = NULL; main_Compute_23_out_1 = NULL; main_Extract_7_in_2 = "positions"; main_Extract_7_out_1 = NULL; main_Construct_5_in_2 = NULL; main_Construct_5_in_3 = NULL; main_Construct_5_in_4 = NULL; main_Construct_5_out_1 = NULL; main_Tube_3_in_2 = .15; main_Tube_3_in_3 = NULL; main_Tube_3_in_4 = NULL; main_Tube_3_out_1 = NULL; main_Color_17_in_2 = NULL; main_Color_17_in_3 = NULL; main_Color_17_in_4 = NULL; main_Color_17_in_5 = NULL; main_Color_17_out_1 = NULL; main_Extract_5_in_2 = "positions"; main_Extract_5_out_1 = NULL; main_Extract_3_in_2 = "atom_no"; main_Extract_3_out_1 = NULL; main_Compute_16_in_1 = "int($0-1)"; main_Compute_16_out_1 = NULL; main_Select_4_in_3 = NULL; main_Select_4_out_1 = NULL; main_Select_1_in_2 = NULL; main_Select_1_in_3 = NULL; main_Select_1_out_1 = NULL; main_Select_2_in_2 = 1; main_Select_2_in_3 = NULL; main_Select_2_out_1 = NULL; main_Compute_7_in_1 = "$0-$1"; main_Compute_7_out_1 = NULL; main_Select_3_in_2 = 2; main_Select_3_in_3 = NULL; main_Select_3_out_1 = NULL; main_Compute_8_in_1 = "$1-$0"; main_Compute_8_out_1 = NULL; main_Compute_9_in_1 = "$0 dot $1"; main_Compute_9_out_1 = NULL; main_Compute_10_in_1 = "acos(($0)/(mag($1)*mag($2)))"; main_Compute_10_out_1 = NULL; main_Compute_11_in_1 = "$0*180./3.1416"; main_Compute_11_out_1 = NULL; main_Format_3_in_1 = "Bond_Angle =%f"; main_Format_3_in_3 = NULL; main_Format_3_out_1 = NULL; main_Caption_21_in_2 = [.85 .04]; main_Caption_21_in_3 = NULL; main_Caption_21_in_4 = NULL; main_Caption_21_in_5 = NULL; main_Caption_21_in_6 = 25; main_Caption_21_in_7 = "area"; main_Caption_21_in_8 = NULL; main_Caption_21_in_9 = NULL; main_Caption_21_out_1 = NULL; main_Transmitter_11_out_1 = NULL; main_Receiver_13_out_1 = NULL; main_Collect_4_out_1 = NULL; main_Switch_6_in_3 = NULL; main_Switch_6_out_1 = NULL; main_Collect_1_out_1 = NULL; macro Image( id, object, where, useVector, to, from, width, resolution, aspect, up, viewAngle, perspective, options, buttonState = 1, buttonUpApprox = "none", buttonDownApprox = "none", buttonUpDensity = 1, buttonDownDensity = 1, renderMode = 0, defaultCamera, reset, backgroundColor, throttle, RECenable = 0, RECfile, RECformat, RECresolution, RECaspect, AAenable = 0, AAlabels, AAticks, AAcorners, AAframe, AAadjust, AAcursor, AAgrid, AAcolors, AAannotation, AAlabelscale, AAfont, interactionMode, title) -> ( object, camera) { ImageMessage( id, backgroundColor, throttle, RECenable, RECfile, RECformat, RECresolution, RECaspect, AAenable, AAlabels, AAticks, AAcorners, AAframe, AAadjust, AAcursor, AAgrid, AAcolors, AAannotation, AAlabelscale, AAfont, interactionMode, title, renderMode, buttonUpApprox, buttonDownApprox, buttonUpDensity, buttonDownDensity) [instance: 1, cache: 1]; autoCamera = AutoCamera( object, "front", object, resolution, aspect, [0,1,0], perspective, viewAngle, backgroundColor) [instance: 1, cache: 1]; realCamera = Camera( to, from, width, resolution, aspect, up, perspective, viewAngle, backgroundColor) [instance: 1, cache: 1]; coloredDefaultCamera = UpdateCamera(defaultCamera, background=backgroundColor) [instance: 1, cache: 1]; nullDefaultCamera = Inquire(defaultCamera, "is null + 1") [instance: 1, cache: 1]; resetCamera = Switch( nullDefaultCamera, coloredDefaultCamera, autoCamera) [instance: 1, cache: 1]; resetNull = Inquire( reset, "is null + 1") [instance: 2, cache: 1]; reset = Switch( resetNull, reset, 0) [instance: 2, cache: 1]; whichCamera = Compute( "($0 != 0 || $1 == 0) ? 1 : 2", reset, useVector) [instance: 1, cache: 1]; camera = Switch( whichCamera, resetCamera, realCamera) [instance: 3, cache: 1]; AAobject = AutoAxes( object, camera, AAlabels, AAticks, AAcorners, AAframe, AAadjust, AAcursor, AAgrid, AAcolors, AAannotation, AAlabelscale, AAfont) [instance: 1, cache: 1]; switchAAenable = Compute("$0+1", AAenable) [instance: 2, cache: 1]; object = Switch( switchAAenable, object, AAobject) [instance:4, cache: 1]; SWapproximation_options = Switch( buttonState, buttonUpApprox, buttonDownApprox) [instance: 5, cache: 1]; SWdensity_options = Switch( buttonState, buttonUpDensity, buttonDownDensity) [instance: 6, cache: 1]; HWapproximation_options = Format( "%s,%s", buttonDownApprox, buttonUpApprox) [instance: 1, cache: 1]; HWdensity_options = Format( "%d,%d", buttonDownDensity, buttonUpDensity) [instance: 2, cache: 1]; switchRenderMode = Compute( "$0+1", renderMode) [instance: 3, cache: 1]; approximation_options = Switch( switchRenderMode, SWapproximation_options, HWapproximation_options) [instance: 7, cache: 1]; density_options = Switch( switchRenderMode, SWdensity_options, HWdensity_options) [instance: 8, cache: 1]; renderModeString = Switch( switchRenderMode, "software", "hardware")[instance: 9, cache: 1]; object_tag = Inquire( object, "object tag")[instance: 3, cache: 1]; annoted_object = Options( object, "send boxes", 0, "cache", 1, "object tag", object_tag, "ddcamera", whichCamera, "rendering approximation", approximation_options, "render every", density_options, "button state", buttonState, "rendering mode", renderModeString) [instance: 1, cache: 1]; RECresNull = Inquire( RECresolution, "is null + 1") [instance: 4, cache: 1]; ImageResolution = Inquire( camera, "camera resolution") [instance: 5, cache: 1]; RECresolution = Switch( RECresNull, RECresolution, ImageResolution) [instance: 10, cache: 1]; RECaspectNull = Inquire( RECaspect, "is null + 1") [instance: 6, cache: 1]; ImageAspect = Inquire( camera, "camera aspect") [instance: 7, cache: 1]; RECaspect = Switch( RECaspectNull, RECaspect, ImageAspect) [instance: 11, cache: 1]; switchRECenable = Compute( "$0 == 0 ? 1 : (($1 == $2) && ($3 == $4)) ? 2 : 3", RECenable, RECresolution, ImageResolution, RECaspect, ImageAspect) [instance: 4, cache: 1]; NoRECobject, RECNoRerenderObject, RECRerenderObject = Route(switchRECenable, annoted_object); Display( NoRECobject, camera, where, throttle) [instance: 1, cache: 1]; image = Render( RECNoRerenderObject, camera) [instance: 1, cache: 1]; Display( image, NULL, where, throttle) [instance: 2, cache: 1]; WriteImage( image, RECfile, RECformat) [instance: 1, cache: 1]; RECupdateCamera = UpdateCamera( camera, resolution=RECresolution, aspect=RECaspect) [instance: 2, cache: 1]; Display( RECRerenderObject, camera, where, throttle) [instance: 3, cache: 1]; image = Render( RECRerenderObject, RECupdateCamera) [instance: 2, cache: 1]; WriteImage( image, RECfile, RECformat) [instance: 2, cache: 1]; } main_Image_1_in_1 = "Image_1"; main_Image_1_in_3 = "X8,,"; main_Image_1_in_4 = 1; main_Image_1_in_5 = [1.20456 -0.914553 -0.353387]; main_Image_1_in_6 = [3.68286 -11.9143 -13.4171]; main_Image_1_in_7 = NULL; main_Image_1_in_8 = 880; main_Image_1_in_9 = 0.778; main_Image_1_in_10 = [0.984717 0.124291 0.122003]; main_Image_1_in_11 = 60.0; main_Image_1_in_12 = 1; main_Image_1_in_13 = NULL; main_Image_1_in_14 = 1; main_Image_1_in_15 = "none"; main_Image_1_in_16 = "none"; main_Image_1_in_17 = NULL; main_Image_1_in_18 = NULL; main_Image_1_in_19 = 0; main_Image_1_in_20 = NULL; main_Image_1_in_21 = NULL; main_Image_1_in_22 = "black"; main_Image_1_in_23 = NULL; main_Image_1_in_25 = "/u/rsefeck/images/Homepage/hiv"; main_Image_1_in_26 = "tiff orient=portrait page=8.5x11.0 dpi=300"; main_Image_1_in_27 = NULL; main_Image_1_in_28 = NULL; main_Image_1_in_29 = 0; main_Image_1_in_30 = {"", "", ""}; main_Image_1_in_31 = { 5 5 5 }; main_Image_1_in_32 = NULL; main_Image_1_in_33 = 0; main_Image_1_in_34 = 1; main_Image_1_in_35 = NULL; main_Image_1_in_36 = 1; main_Image_1_in_37 = {"dimgrey", "wheat1", "red", "yellow"}; main_Image_1_in_38 = {"background", "grid", "ticks", "labels"}; main_Image_1_in_39 = 1.000000; main_Image_1_in_40 = "area"; main_Image_1_in_41 = NULL; main_Image_1_in_42 = NULL; Executive("product version 3 1 2"); $sync sequence main(); play;