// // time: Tue Apr 23 14:26:05 1996 // // version: 3.0.0 (format), 3.1.2 (DX) // // // MODULE main // CATEGORY Macros // // comment: This demo shows the results of Ab-initio calculations on a Sweet- taste inhibitor // comment: known as Gymnemic acid. This is an example of the ability to apply visual correlative // comment: analysis to a problem in chemistry. We have visualized results of a potential // comment: calculation and a density calculation. // comment: // comment: The positive potential is represented by the color mapped // comment: surface (gradient of potential) and the negative potentials are in red representing // comment: the potentials for oxygen. A slice through the density is projected on the plane // comment: below and specific Isodensity surfaces are contoured. The slice is rubbersheeted // comment: by the magnitude of the density gradient. The sequencer can be used to move the // comment: position of the slice and inspect the change in the density gradient for each location // comment: through the density field. // comment: The positive electrostatic potential surface can be color banded to show a select // comment: range of data values by choosing the banded surface option in the selector interactor. The other options are for gradient-mapped isopotential transparent // comment: surface. or the Van der Waals radii. // workspace: width = 1089, height = 1032 // layout: snap = 0, width = 50, height = 50, align = CC // macro main( ) -> ( ) { // // node Selector[1]: x = 146, y = 747, inputs = 7, label = Selector // input[1]: defaulting = 0, visible = 0, type = 32, value = "Selector_1" // input[2]: defaulting = 0, visible = 0, type = 32, value = "gradient mapped and banded surface" // input[3]: defaulting = 0, visible = 0, type = 29, value = 2 // input[4]: defaulting = 1, visible = 0, type = 16777248, value = { "Van der Waals surface" "gradient mapped positive and negative potentials" "gradient mapped and banded surface" } // input[5]: defaulting = 1, visible = 0, type = 16777245, value = { 3 1 2 } // output[1]: visible = 1, type = 29, value = 2 // output[2]: visible = 0, type = 32, value = "gradient mapped and banded surface" // // // node Import[1]: x = 786, y = 10, inputs = 6, label = Import // input[1]: defaulting = 0, visible = 0, type = 32, value = "SWEETPOT.dx" // input[2]: visible = 0 // input[3]: defaulting = 0, visible = 0, type = 32, value = "dx" // 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 Refine[3]: x = 194, y = 105, inputs = 2, label = Refine // input[2]: visible = 0 // main_Refine_3_out_1 = Refine( main_Import_1_out_1, main_Refine_3_in_2 ) [instance: 3, cache: 1]; // // node Isosurface[3]: x = 110, y = 185, inputs = 6, label = Isosurface // input[2]: defaulting = 0, visible = 0, type = 5, value = 0.2 // input[3]: visible = 0 // main_Isosurface_3_out_1 = Isosurface( main_Refine_3_out_1, main_Isosurface_3_in_2, main_Isosurface_3_in_3, main_Isosurface_3_in_4, main_Isosurface_3_in_5, main_Isosurface_3_in_6 ) [instance: 3, cache: 1]; // // node Gradient[1]: x = 81, y = 17, inputs = 2, label = Gradient // main_Gradient_1_out_1 = Gradient( main_Import_1_out_1, main_Gradient_1_in_2 ) [instance: 1, cache: 1]; // // node Compute[4]: x = 297, y = 48, inputs = 2, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "mag($0)" // expression: value = mag(a) // name[2]: value = a // main_Compute_4_out_1 = Compute( main_Compute_4_in_1, main_Gradient_1_out_1 ) [instance: 4, cache: 1]; // // node Map[1]: x = 4, y = 85, inputs = 4, label = Map // main_Map_1_out_1 = Map( main_Isosurface_3_out_1, main_Compute_4_out_1, main_Map_1_in_3, main_Map_1_in_4 ) [instance: 1, cache: 1]; // // node AutoColor[5]: x = 7, y = 274, inputs = 10, label = AutoColor // input[2]: defaulting = 0, visible = 0, type = 5, value = .5 // input[4]: defaulting = 0, visible = 0, type = 5, value = 0.666 // main_AutoColor_5_out_1, main_AutoColor_5_out_2 = AutoColor( main_Map_1_out_1, main_AutoColor_5_in_2, main_AutoColor_5_in_3, main_AutoColor_5_in_4, main_AutoColor_5_in_5, main_AutoColor_5_in_6, main_AutoColor_5_in_7, main_AutoColor_5_in_8, main_AutoColor_5_in_9, main_AutoColor_5_in_10 ) [instance: 5, cache: 1]; // // node Isosurface[2]: x = 139, y = 351, inputs = 6, label = Isosurface // input[2]: defaulting = 0, visible = 0, type = 16777221, value = { -0.0400000 } // input[3]: visible = 0 // main_Isosurface_2_out_1 = Isosurface( main_Refine_3_out_1, main_Isosurface_2_in_2, main_Isosurface_2_in_3, main_Isosurface_2_in_4, main_Isosurface_2_in_5, main_Isosurface_2_in_6 ) [instance: 2, cache: 1]; // // node Color[4]: x = 150, y = 461, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 0, type = 32, value = "red" // input[3]: defaulting = 0, visible = 0, type = 5, value = 1.00000 // main_Color_4_out_1 = Color( main_Isosurface_2_out_1, main_Color_4_in_2, main_Color_4_in_3, main_Color_4_in_4, main_Color_4_in_5 ) [instance: 4, cache: 1]; // // node Collect[1]: x = 44, y = 561, inputs = 2, label = Collect // main_Collect_1_out_1 = Collect( main_AutoColor_5_out_1, main_Color_4_out_1 ) [instance: 1, cache: 1]; // // node Band[1]: x = 248, y = 391, inputs = 4, label = Band // input[2]: visible = 0 // input[3]: defaulting = 0, visible = 0, type = 1, value = 10 // input[4]: defaulting = 0, visible = 0, type = 32, value = "high" // main_Band_1_out_1 = Band( main_Map_1_out_1, main_Band_1_in_2, main_Band_1_in_3, main_Band_1_in_4 ) [instance: 1, cache: 1]; // // node AutoColor[6]: x = 208, y = 552, inputs = 10, label = AutoColor // input[2]: defaulting = 0, visible = 0, type = 5, value = 1.00000 // input[3]: defaulting = 0, visible = 0, type = 5, value = 1.00000 // output[2]: visible = 0 // main_AutoColor_6_out_1, main_AutoColor_6_out_2 = AutoColor( main_Band_1_out_1, main_AutoColor_6_in_2, main_AutoColor_6_in_3, main_AutoColor_6_in_4, main_AutoColor_6_in_5, main_AutoColor_6_in_6, main_AutoColor_6_in_7, main_AutoColor_6_in_8, main_AutoColor_6_in_9, main_AutoColor_6_in_10 ) [instance: 6, cache: 1]; // // node Isosurface[5]: x = 285, y = 200, inputs = 6, label = Isosurface // input[2]: defaulting = 0, visible = 0, type = 5, value = .02 // input[3]: visible = 0 // input[4]: defaulting = 0, visible = 0, type = 34816, value = NULL // main_Isosurface_5_out_1 = Isosurface( main_Import_1_out_1, main_Isosurface_5_in_2, main_Isosurface_5_in_3, main_Isosurface_5_in_4, main_Isosurface_5_in_5, main_Isosurface_5_in_6 ) [instance: 5, cache: 1]; // // node Scalar[4]: x = 336, y = 363, inputs = 11, label = Scalar // input[1]: defaulting = 0, visible = 0, type = 32, value = "Scalar_4" // input[3]: defaulting = 0, visible = 0, type = 5, value = 0.7 // input[4]: defaulting = 0, visible = 0, type = 3, value = 0 // input[5]: defaulting = 1, visible = 0, type = 5, value = 0.0 // input[6]: defaulting = 1, visible = 0, type = 5, value = 1.0 // input[7]: defaulting = 1, visible = 0, type = 5, value = 1.00000 // input[9]: defaulting = 1, visible = 0, type = 1, value = 5 // output[1]: visible = 1, type = 5, value = 0.7 // // // node Color[8]: x = 312, y = 481, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 0, type = 32, value = "grey" // input[4]: defaulting = 0, visible = 0, type = 32, value = NULL // main_Color_8_out_1 = Color( main_Isosurface_5_out_1, main_Color_8_in_2, main_Scalar_4_out_1, main_Color_8_in_4, main_Color_8_in_5 ) [instance: 8, cache: 1]; // // node Switch[1]: x = 248, y = 799, inputs = 4, label = Switch // main_Switch_1_out_1 = Switch( main_Selector_1_out_1, main_Collect_1_out_1, main_AutoColor_6_out_1, main_Color_8_out_1 ) [instance: 1, cache: 1]; // // node Sequencer[1]: x = 596, y = 6, inputs = 7, label = Sequencer // input[1]: defaulting = 0, visible = 0, type = 32, value = "Sequencer_1" // input[4]: defaulting = 1, visible = 0, type = 1, value = 4 // input[5]: defaulting = 1, visible = 0, type = 1, value = 12 // input[6]: defaulting = 1, visible = 0, type = 1, value = 1 // input[7]: defaulting = 0, visible = 0, type = 16777217, value = { 4 12 1 4 12 0 } // vcr[1]: min = 4, max = 12, beg = 4, end = 12, cur = 4, inc = 1, loop = on, step = on, pal = on // window: position = (0.5453,0.8711), size = 0.2188x0.0781 // main_Sequencer_1_out_1 = @frame; // // node Slab[2]: x = 474, y = 15, inputs = 4, label = Slab // input[2]: defaulting = 0, visible = 0, type = 32, value = "z" // input[4]: defaulting = 0, visible = 0, type = 1, value = 0 // main_Slab_2_out_1 = Slab( main_Compute_4_out_1, main_Slab_2_in_2, main_Sequencer_1_out_1, main_Slab_2_in_4 ) [instance: 2, cache: 1]; // // node AutoColor[3]: x = 425, y = 96, inputs = 10, label = AutoColor // input[4]: defaulting = 0, visible = 0, type = 5, value = 0.400000 // input[5]: defaulting = 0, visible = 0, type = 5, value = 0.666000 // input[7]: defaulting = 1, visible = 0, type = 5, value = 0.002 // main_AutoColor_3_out_1, main_AutoColor_3_out_2 = AutoColor( main_Slab_2_out_1, main_AutoColor_3_in_2, main_AutoColor_3_in_3, main_AutoColor_3_in_4, main_AutoColor_3_in_5, main_AutoColor_3_in_6, main_AutoColor_3_in_7, main_AutoColor_3_in_8, main_AutoColor_3_in_9, main_AutoColor_3_in_10 ) [instance: 3, cache: 1]; // // node Compute[13]: x = 395, y = 286, inputs = 2, label = Compute // input[1]: defaulting = 0, visible = 0, type = 32, value = "log($0) " // expression: value = log(a) // name[2]: value = a // main_Compute_13_out_1 = Compute( main_Compute_13_in_1, main_AutoColor_3_out_1 ) [instance: 13, cache: 1]; // // node Scalar[3]: x = 427, y = 476, inputs = 11, label = Scalar // input[1]: defaulting = 0, visible = 0, type = 32, value = "Scalar_3" // input[2]: visible = 0 // input[3]: defaulting = 0, visible = 0, type = 5, value = 0.6 // input[4]: defaulting = 0, visible = 0, type = 3, value = 0 // input[5]: defaulting = 1, visible = 0, type = 5, value = -1000000.0 // input[6]: defaulting = 1, visible = 0, type = 5, value = 1000000.0 // input[7]: defaulting = 1, visible = 0, type = 5, value = 1.00000 // input[9]: defaulting = 1, visible = 0, type = 1, value = 5 // output[1]: visible = 1, type = 5, value = 0.6 // // // node RubberSheet[1]: x = 361, y = 576, inputs = 4, label = RubberSheet // input[3]: defaulting = 0, visible = 0, type = 5, value = 0.00000 // main_RubberSheet_1_out_1 = RubberSheet( main_Compute_13_out_1, main_Scalar_3_out_1, main_RubberSheet_1_in_3, main_RubberSheet_1_in_4 ) [instance: 1, cache: 1]; // // node Normals[1]: x = 379, y = 678, inputs = 2, label = Normals // input[2]: visible = 0 // main_Normals_1_out_1 = Normals( main_RubberSheet_1_out_1, main_Normals_1_in_2 ) [instance: 1, cache: 1]; // // node Replace[1]: x = 586, y = 184, inputs = 4, label = Replace // input[3]: visible = 0 // input[4]: visible = 0 // main_Replace_1_out_1 = Replace( main_Slab_2_out_1, main_RubberSheet_1_out_1, main_Replace_1_in_3, main_Replace_1_in_4 ) [instance: 1, cache: 1]; // // node Isosurface[4]: x = 587, y = 266, inputs = 6, label = Isosurface // input[2]: defaulting = 0, visible = 0, type = 16777221, value = { 0.00500000 0.00700000 0.0150000 0.0400000 0.0600000 0.0800000 0.150000 0.250000 0.400000 0.600000 0.800000 1.0 1.50000 2.0 } // input[3]: visible = 0 // main_Isosurface_4_out_1 = Isosurface( main_Replace_1_out_1, main_Isosurface_4_in_2, main_Isosurface_4_in_3, main_Isosurface_4_in_4, main_Isosurface_4_in_5, main_Isosurface_4_in_6 ) [instance: 4, cache: 1]; // // node Color[5]: x = 604, y = 355, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 0, type = 32, value = "black" // input[3]: defaulting = 0, visible = 0, type = 5, value = 1.00000 // main_Color_5_out_1 = Color( main_Isosurface_4_out_1, main_Color_5_in_2, main_Color_5_in_3, main_Color_5_in_4, main_Color_5_in_5 ) [instance: 5, cache: 1]; // // node Tube[2]: x = 612, y = 439, inputs = 4, label = Tube // input[2]: defaulting = 0, visible = 0, type = 5, value = 0.0800000 // input[3]: defaulting = 0, visible = 0, type = 1, value = 30 // input[4]: defaulting = 0, visible = 0, type = 32, value = "sphere" // main_Tube_2_out_1 = Tube( main_Color_5_out_1, main_Tube_2_in_2, main_Tube_2_in_3, main_Tube_2_in_4 ) [instance: 2, cache: 1]; // // node Remove[1]: x = 593, y = 550, inputs = 2, label = Remove // input[2]: defaulting = 0, visible = 0, type = 32, value = "normals" // main_Remove_1_out_1 = Remove( main_Tube_2_out_1, main_Remove_1_in_2 ) [instance: 1, cache: 1]; // // node Collect[6]: x = 525, y = 730, inputs = 2, label = Collect // main_Collect_6_out_1 = Collect( main_Normals_1_out_1, main_Remove_1_out_1 ) [instance: 6, cache: 1]; // // node Caption[4]: x = 840, y = 639, inputs = 9, label = Caption // input[1]: defaulting = 0, visible = 0, type = 32, value = "Density Gradient" // input[2]: defaulting = 0, visible = 0, type = 8, value = [.84, 0.55] // 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 = 1, type = 8, value = [0, 1] // main_Caption_4_out_1 = Caption( main_Caption_4_in_1, main_Caption_4_in_2, main_Caption_4_in_3, main_Caption_4_in_4, main_Caption_4_in_5, main_Caption_4_in_6, main_Caption_4_in_7, main_Caption_4_in_8, main_Caption_4_in_9 ) [instance: 4, cache: 1]; // // node Caption[2]: x = 662, y = 651, inputs = 9, label = Caption // input[1]: defaulting = 0, visible = 0, type = 32, value = "Negative Potential = Red" // input[2]: defaulting = 0, visible = 0, type = 8, value = [0.065, 0.95] // input[6]: defaulting = 0, visible = 0, type = 1, value = 20 // input[7]: defaulting = 0, visible = 0, type = 32, value = "area" // main_Caption_2_out_1 = Caption( main_Caption_2_in_1, main_Caption_2_in_2, main_Caption_2_in_3, main_Caption_2_in_4, main_Caption_2_in_5, main_Caption_2_in_6, main_Caption_2_in_7, main_Caption_2_in_8, main_Caption_2_in_9 ) [instance: 2, cache: 1]; // // node Transmitter[2]: x = 456, y = 191, inputs = 1, label = dencolor // dencolor = main_AutoColor_3_out_2; // // node Receiver[2]: x = 996, y = 541, inputs = 1, label = dencolor // main_Receiver_2_out_1 = dencolor; // // node ColorBar[2]: x = 1019, y = 639, inputs = 12, label = ColorBar // input[2]: defaulting = 0, visible = 0, type = 8, value = [0.95, 0.6] // input[3]: defaulting = 0, visible = 0, type = 8, value = [290, 20] // input[4]: visible = 0 // input[5]: defaulting = 0, visible = 0, type = 1, value = 10 // input[6]: defaulting = 1, visible = 0, type = 5, value = NULL // input[7]: defaulting = 1, visible = 0, type = 5, value = .09 // input[8]: visible = 0 // input[11]: defaulting = 0, visible = 0, type = 5, value = .7 // input[12]: defaulting = 0, visible = 0, type = 32, value = "area" // main_ColorBar_2_out_1 = ColorBar( main_Receiver_2_out_1, main_ColorBar_2_in_2, main_ColorBar_2_in_3, main_ColorBar_2_in_4, main_ColorBar_2_in_5, main_ColorBar_2_in_6, main_ColorBar_2_in_7, main_ColorBar_2_in_8, main_ColorBar_2_in_9, main_ColorBar_2_in_10, main_ColorBar_2_in_11, main_ColorBar_2_in_12 ) [instance: 2, cache: 1]; // // node Transmitter[1]: x = 53, y = 355, inputs = 1, label = potcolor // potcolor = main_AutoColor_5_out_2; // // node Receiver[1]: x = 755, y = 471, inputs = 1, label = potcolor // main_Receiver_1_out_1 = potcolor; // // node ColorBar[3]: x = 727, y = 562, inputs = 12, label = ColorBar // input[2]: defaulting = 0, visible = 0, type = 8, value = [0.04, 0.6] // input[3]: defaulting = 0, visible = 0, type = 8, value = [290, 20] // input[4]: visible = 0 // input[5]: defaulting = 0, visible = 0, type = 1, value = 10 // input[7]: defaulting = 0, visible = 0, type = 5, value = 4.00000 // input[8]: visible = 0 // input[9]: defaulting = 0, visible = 0, type = 16777248, value = {"white"} // input[11]: defaulting = 0, visible = 0, type = 5, value = 1.00000 // main_ColorBar_3_out_1 = ColorBar( main_Receiver_1_out_1, main_ColorBar_3_in_2, main_ColorBar_3_in_3, main_ColorBar_3_in_4, main_ColorBar_3_in_5, main_ColorBar_3_in_6, main_ColorBar_3_in_7, main_ColorBar_3_in_8, main_ColorBar_3_in_9, main_ColorBar_3_in_10, main_ColorBar_3_in_11, main_ColorBar_3_in_12 ) [instance: 3, cache: 1]; // // node Caption[5]: x = 773, y = 636, inputs = 9, label = Caption // input[1]: defaulting = 0, visible = 0, type = 32, value = "Potential Gradient" // input[2]: defaulting = 0, visible = 0, type = 8, value = [0.135, 0.58] // 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_5_out_1 = Caption( main_Caption_5_in_1, main_Caption_5_in_2, main_Caption_5_in_3, main_Caption_5_in_4, main_Caption_5_in_5, main_Caption_5_in_6, main_Caption_5_in_7, main_Caption_5_in_8, main_Caption_5_in_9 ) [instance: 5, cache: 1]; // // node ShowBox[1]: x = 774, y = 119, inputs = 1, label = ShowBox // output[2]: visible = 0 // main_ShowBox_1_out_1, main_ShowBox_1_out_2 = ShowBox( main_Import_1_out_1 ) [instance: 1, cache: 1]; // // node Color[7]: x = 793, y = 213, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 0, type = 32, value = "limegreen" // input[3]: visible = 0 // main_Color_7_out_1 = Color( main_ShowBox_1_out_1, main_Color_7_in_2, main_Color_7_in_3, main_Color_7_in_4, main_Color_7_in_5 ) [instance: 7, cache: 1]; // // node Tube[6]: x = 794, y = 292, inputs = 4, label = Tube // input[2]: defaulting = 0, visible = 0, type = 5, value = 0.300000 // input[3]: defaulting = 0, visible = 0, type = 1, value = 15 // main_Tube_6_out_1 = Tube( main_Color_7_out_1, main_Tube_6_in_2, main_Tube_6_in_3, main_Tube_6_in_4 ) [instance: 6, cache: 1]; // // node Transmitter[3]: x = 774, y = 369, inputs = 1, label = wireless_3 // wireless_3 = main_Tube_6_out_1; // // node Receiver[3]: x = 922, y = 637, inputs = 1, label = wireless_3 // main_Receiver_3_out_1 = wireless_3; // // node Caption[1]: x = 914, y = 783, inputs = 9, label = Caption // input[1]: defaulting = 0, visible = 0, type = 32, value = "Anti-sweet compound positive and negative potentials" // input[2]: defaulting = 0, visible = 0, type = 8, value = NULL // input[6]: defaulting = 0, visible = 0, type = 1, value = 23 // input[7]: defaulting = 0, visible = 0, type = 32, value = "area" // main_Caption_1_out_1 = Caption( main_Caption_1_in_1, main_Caption_1_in_2, main_Caption_1_in_3, main_Caption_1_in_4, main_Caption_1_in_5, main_Caption_1_in_6, main_Caption_1_in_7, main_Caption_1_in_8, main_Caption_1_in_9 ) [instance: 1, cache: 1]; // // node Color[9]: x = 922, y = 860, inputs = 5, label = Color // input[2]: defaulting = 0, visible = 0, type = 32, value = "white" // input[3]: defaulting = 0, visible = 0, type = 5, value = 1.00000 // main_Color_9_out_1 = Color( main_Caption_1_out_1, main_Color_9_in_2, main_Color_9_in_3, main_Color_9_in_4, main_Color_9_in_5 ) [instance: 9, cache: 1]; // // node Collect[3]: x = 639, y = 846, inputs = 8, label = Collect // main_Collect_3_out_1 = Collect( main_Collect_6_out_1, main_Caption_4_out_1, main_Caption_2_out_1, main_ColorBar_2_out_1, main_ColorBar_3_out_1, main_Caption_5_out_1, main_Receiver_3_out_1, main_Color_9_out_1 ) [instance: 3, cache: 1]; // // node Caption[3]: x = 450, y = 762, inputs = 9, label = Caption // input[1]: defaulting = 0, visible = 0, type = 32, value = " Potential Surface colored by Density Gradient" // input[2]: defaulting = 0, visible = 0, type = 8, value = [0.09, 0.9] // input[6]: defaulting = 0, visible = 0, type = 1, value = 20 // input[7]: defaulting = 0, visible = 0, type = 32, value = "area" // main_Caption_3_out_1 = Caption( main_Caption_3_in_1, main_Caption_3_in_2, main_Caption_3_in_3, main_Caption_3_in_4, main_Caption_3_in_5, main_Caption_3_in_6, main_Caption_3_in_7, main_Caption_3_in_8, main_Caption_3_in_9 ) [instance: 3, cache: 1]; // // node buildmolecule[1]: x = 876, y = 119, inputs = 7, label = buildmolecule // input[1]: defaulting = 0, visible = 1, type = 32, value = "SWEETGEOM.dx" // input[2]: defaulting = 0, visible = 1, type = 32, value = "molcolor.dx" // input[3]: defaulting = 0, visible = 1, type = 5, value = .6 // input[4]: defaulting = 0, visible = 1, type = 5, value = .03 // input[5]: defaulting = 0, visible = 1, type = 5, value = .88 // input[6]: defaulting = 0, visible = 1, type = 5, value = .08 // input[7]: defaulting = 0, visible = 1, type = 32, value = "pink" // main_buildmolecule_1_out_1 = buildmolecule( main_buildmolecule_1_in_1, main_buildmolecule_1_in_2, main_buildmolecule_1_in_3, main_buildmolecule_1_in_4, main_buildmolecule_1_in_5, main_buildmolecule_1_in_6, main_buildmolecule_1_in_7 ) [instance: 1, cache: 1]; // // node Scale[1]: x = 931, y = 232, inputs = 2, label = Scale // input[2]: defaulting = 0, visible = 0, type = 8, value = [1.8, 1.8, 1.8] // main_Scale_1_out_1 = Scale( main_buildmolecule_1_out_1, main_Scale_1_in_2 ) [instance: 1, cache: 1]; // // node Transmitter[4]: x = 925, y = 312, inputs = 1, label = molgeom // molgeom = main_Scale_1_out_1; // // node Receiver[4]: x = 509, y = 828, inputs = 1, label = molgeom // main_Receiver_4_out_1 = molgeom; // // node Collect[5]: x = 397, y = 890, inputs = 4, label = Collect // main_Collect_5_out_1 = Collect( main_Switch_1_out_1, main_Collect_3_out_1, main_Caption_3_out_1, main_Receiver_4_out_1 ) [instance: 5, cache: 1]; // // node Options[1]: x = 416, y = 965, inputs = 7, label = Options // input[2]: defaulting = 0, visible = 0, type = 32, value = "specular" // input[3]: defaulting = 0, visible = 0, type = 29, value = .6 // input[4]: visible = 0 // input[5]: visible = 0 // input[6]: defaulting = 0, visible = 0, type = 32, value = "shinniness" // input[7]: defaulting = 0, visible = 0, type = 29, value = 10 // main_Options_1_out_1 = Options( main_Collect_5_out_1, main_Options_1_in_2, main_Options_1_in_3, main_Options_1_in_4, main_Options_1_in_5, main_Options_1_in_6, main_Options_1_in_7 ) [instance: 1, cache: 1]; // // node Image[2]: x = 331, y = 969, inputs = 42, label = Image // input[1]: defaulting = 0, visible = 0, type = 32, value = "Image_2" // input[4]: defaulting = 0, visible = 0, type = 1, value = 1 // input[5]: defaulting = 0, visible = 0, type = 8, value = [13.3545 2.57247 -4.71581] // input[6]: defaulting = 0, visible = 0, type = 8, value = [11.3378 -31.2757 -6.07031] // input[7]: defaulting = 1, visible = 0, type = 5, value = 52.0787 // input[8]: defaulting = 0, visible = 0, type = 1, value = 772 // input[9]: defaulting = 0, visible = 0, type = 5, value = 0.805 // input[10]: defaulting = 0, visible = 0, type = 8, value = [-0.00368578 -0.0397653 0.999202] // input[11]: defaulting = 0, visible = 0, type = 5, value = 74.9999 // 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[25]: defaulting = 0, visible = 0, type = 32, value = "/u/rsefeck/sweet/richs/asweet2k" // input[26]: defaulting = 0, visible = 0, type = 32, value = "rgb" // input[29]: defaulting = 0, visible = 0, type = 3, value = 0 // input[41]: defaulting = 0, visible = 0, type = 32, value = "rotate" // output[1]: visible = 0 // output[2]: visible = 0 // depth: value = 8 // window: position = (0.0531,0.0469), size = 0.6141x0.6494 // internal caching: 1 // main_Image_2_out_1, main_Image_2_out_2 = Image( main_Image_2_in_1, main_Options_1_out_1, main_Image_2_in_3, main_Image_2_in_4, main_Image_2_in_5, main_Image_2_in_6, main_Image_2_in_7, main_Image_2_in_8, main_Image_2_in_9, main_Image_2_in_10, main_Image_2_in_11, main_Image_2_in_12, main_Image_2_in_13, main_Image_2_in_14, main_Image_2_in_15, main_Image_2_in_16, main_Image_2_in_17, main_Image_2_in_18, main_Image_2_in_19, main_Image_2_in_20, main_Image_2_in_21, main_Image_2_in_22, main_Image_2_in_23, main_Image_2_in_24, main_Image_2_in_25, main_Image_2_in_26, main_Image_2_in_27, main_Image_2_in_28, main_Image_2_in_29, main_Image_2_in_30, main_Image_2_in_31, main_Image_2_in_32, main_Image_2_in_33, main_Image_2_in_34, main_Image_2_in_35, main_Image_2_in_36, main_Image_2_in_37, main_Image_2_in_38, main_Image_2_in_39, main_Image_2_in_40, main_Image_2_in_41, main_Image_2_in_42 ) [instance: 2, cache: 1]; // network: end of macro body CacheScene("Image_2", main_Image_2_out_1, main_Image_2_out_2); } main_Selector_1_in_1 = "Selector_1"; main_Selector_1_in_2 = "gradient mapped and banded surface" ; main_Selector_1_in_3 = 2 ; 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 = 2 ; main_Import_1_in_1 = "SWEETPOT.dx"; main_Import_1_in_2 = NULL; main_Import_1_in_3 = "dx"; 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_Refine_3_in_2 = NULL; main_Refine_3_out_1 = NULL; main_Isosurface_3_in_2 = 0.2; main_Isosurface_3_in_3 = NULL; main_Isosurface_3_in_4 = NULL; main_Isosurface_3_in_5 = NULL; main_Isosurface_3_in_6 = NULL; main_Isosurface_3_out_1 = NULL; main_Gradient_1_in_2 = NULL; main_Gradient_1_out_1 = NULL; main_Compute_4_in_1 = "mag($0)"; main_Compute_4_out_1 = NULL; main_Map_1_in_3 = NULL; main_Map_1_in_4 = NULL; main_Map_1_out_1 = NULL; main_AutoColor_5_in_2 = .5; main_AutoColor_5_in_3 = NULL; main_AutoColor_5_in_4 = 0.666; main_AutoColor_5_in_5 = NULL; main_AutoColor_5_in_6 = NULL; main_AutoColor_5_in_7 = NULL; main_AutoColor_5_in_8 = NULL; main_AutoColor_5_in_9 = NULL; main_AutoColor_5_in_10 = NULL; main_AutoColor_5_out_1 = NULL; main_AutoColor_5_out_2 = NULL; main_Isosurface_2_in_2 = { -0.0400000 }; main_Isosurface_2_in_3 = NULL; main_Isosurface_2_in_4 = NULL; main_Isosurface_2_in_5 = NULL; main_Isosurface_2_in_6 = NULL; main_Isosurface_2_out_1 = NULL; main_Color_4_in_2 = "red"; main_Color_4_in_3 = 1.00000; main_Color_4_in_4 = NULL; main_Color_4_in_5 = NULL; main_Color_4_out_1 = NULL; main_Collect_1_out_1 = NULL; main_Band_1_in_2 = NULL; main_Band_1_in_3 = 10; main_Band_1_in_4 = "high"; main_Band_1_out_1 = NULL; main_AutoColor_6_in_2 = 1.00000; main_AutoColor_6_in_3 = 1.00000; main_AutoColor_6_in_4 = NULL; main_AutoColor_6_in_5 = NULL; main_AutoColor_6_in_6 = NULL; main_AutoColor_6_in_7 = NULL; main_AutoColor_6_in_8 = NULL; main_AutoColor_6_in_9 = NULL; main_AutoColor_6_in_10 = NULL; main_AutoColor_6_out_1 = NULL; main_Isosurface_5_in_2 = .02; main_Isosurface_5_in_3 = NULL; main_Isosurface_5_in_4 = NULL; main_Isosurface_5_in_5 = NULL; main_Isosurface_5_in_6 = NULL; main_Isosurface_5_out_1 = NULL; main_Scalar_4_in_1 = "Scalar_4"; main_Scalar_4_in_2 = NULL; main_Scalar_4_in_3 = 0.7 ; main_Scalar_4_in_4 = 0; main_Scalar_4_in_5 = NULL; main_Scalar_4_in_6 = NULL; main_Scalar_4_in_7 = NULL; main_Scalar_4_in_8 = NULL; main_Scalar_4_in_9 = NULL; main_Scalar_4_in_10 = NULL; main_Scalar_4_in_11 = NULL; main_Scalar_4_out_1 = 0.7 ; main_Color_8_in_2 = "grey"; main_Color_8_in_4 = NULL; main_Color_8_in_5 = NULL; main_Color_8_out_1 = NULL; main_Switch_1_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 = { 4 12 1 4 12 0 }; main_Sequencer_1_out_1 = NULL; @startframe = 4; @nextframe = @startframe; @endframe = 12; @deltaframe = 1; main_Slab_2_in_2 = "z"; main_Slab_2_in_4 = 0; main_Slab_2_out_1 = NULL; main_AutoColor_3_in_2 = NULL; main_AutoColor_3_in_3 = NULL; main_AutoColor_3_in_4 = 0.400000; main_AutoColor_3_in_5 = 0.666000; main_AutoColor_3_in_6 = NULL; main_AutoColor_3_in_7 = NULL; main_AutoColor_3_in_8 = NULL; main_AutoColor_3_in_9 = NULL; main_AutoColor_3_in_10 = NULL; main_AutoColor_3_out_1 = NULL; main_AutoColor_3_out_2 = NULL; main_Compute_13_in_1 = "log($0) "; main_Compute_13_out_1 = NULL; main_Scalar_3_in_1 = "Scalar_3"; main_Scalar_3_in_2 = NULL; main_Scalar_3_in_3 = 0.6 ; main_Scalar_3_in_4 = 0; main_Scalar_3_in_5 = NULL; main_Scalar_3_in_6 = NULL; main_Scalar_3_in_7 = NULL; main_Scalar_3_in_8 = NULL; main_Scalar_3_in_9 = NULL; main_Scalar_3_in_10 = NULL; main_Scalar_3_in_11 = NULL; main_Scalar_3_out_1 = 0.6 ; main_RubberSheet_1_in_3 = 0.00000; main_RubberSheet_1_in_4 = NULL; main_RubberSheet_1_out_1 = NULL; main_Normals_1_in_2 = NULL; main_Normals_1_out_1 = NULL; main_Replace_1_in_3 = NULL; main_Replace_1_in_4 = NULL; main_Replace_1_out_1 = NULL; main_Isosurface_4_in_2 = { 0.00500000 0.00700000 0.0150000 0.0400000 0.0600000 0.0800000 0.150000 0.250000 0.400000 0.600000 0.800000 1.0 1.50000 2.0 }; main_Isosurface_4_in_3 = NULL; main_Isosurface_4_in_4 = NULL; main_Isosurface_4_in_5 = NULL; main_Isosurface_4_in_6 = NULL; main_Isosurface_4_out_1 = NULL; main_Color_5_in_2 = "black"; main_Color_5_in_3 = 1.00000; main_Color_5_in_4 = NULL; main_Color_5_in_5 = NULL; main_Color_5_out_1 = NULL; main_Tube_2_in_2 = 0.0800000; main_Tube_2_in_3 = 30; main_Tube_2_in_4 = "sphere"; main_Tube_2_out_1 = NULL; main_Remove_1_in_2 = "normals"; main_Remove_1_out_1 = NULL; main_Collect_6_out_1 = NULL; main_Caption_4_in_1 = "Density Gradient"; main_Caption_4_in_2 = [.84, 0.55]; main_Caption_4_in_3 = NULL; main_Caption_4_in_4 = NULL; main_Caption_4_in_5 = NULL; main_Caption_4_in_6 = 20; main_Caption_4_in_7 = "area"; main_Caption_4_in_8 = [0, 1]; main_Caption_4_in_9 = NULL; main_Caption_4_out_1 = NULL; main_Caption_2_in_1 = "Negative Potential = Red"; main_Caption_2_in_2 = [0.065, 0.95]; main_Caption_2_in_3 = NULL; main_Caption_2_in_4 = NULL; main_Caption_2_in_5 = NULL; main_Caption_2_in_6 = 20; main_Caption_2_in_7 = "area"; main_Caption_2_in_8 = NULL; main_Caption_2_in_9 = NULL; main_Caption_2_out_1 = NULL; main_Transmitter_2_out_1 = NULL; main_Receiver_2_out_1 = NULL; main_ColorBar_2_in_2 = [0.95, 0.6]; main_ColorBar_2_in_3 = [290, 20]; main_ColorBar_2_in_4 = NULL; main_ColorBar_2_in_5 = 10; main_ColorBar_2_in_6 = NULL; main_ColorBar_2_in_7 = NULL; main_ColorBar_2_in_8 = NULL; main_ColorBar_2_in_9 = NULL; main_ColorBar_2_in_10 = NULL; main_ColorBar_2_in_11 = .7; main_ColorBar_2_in_12 = "area"; main_ColorBar_2_out_1 = NULL; main_Transmitter_1_out_1 = NULL; main_Receiver_1_out_1 = NULL; main_ColorBar_3_in_2 = [0.04, 0.6]; main_ColorBar_3_in_3 = [290, 20]; main_ColorBar_3_in_4 = NULL; main_ColorBar_3_in_5 = 10; main_ColorBar_3_in_6 = NULL; main_ColorBar_3_in_7 = 4.00000; main_ColorBar_3_in_8 = NULL; main_ColorBar_3_in_9 = {"white"}; main_ColorBar_3_in_10 = NULL; main_ColorBar_3_in_11 = 1.00000; main_ColorBar_3_in_12 = NULL; main_ColorBar_3_out_1 = NULL; main_Caption_5_in_1 = "Potential Gradient"; main_Caption_5_in_2 = [0.135, 0.58]; main_Caption_5_in_3 = NULL; main_Caption_5_in_4 = NULL; main_Caption_5_in_5 = NULL; main_Caption_5_in_6 = 20; main_Caption_5_in_7 = "area"; main_Caption_5_in_8 = [0, 1]; main_Caption_5_in_9 = NULL; main_Caption_5_out_1 = NULL; main_ShowBox_1_out_1 = NULL; main_Color_7_in_2 = "limegreen"; main_Color_7_in_3 = NULL; main_Color_7_in_4 = NULL; main_Color_7_in_5 = NULL; main_Color_7_out_1 = NULL; main_Tube_6_in_2 = 0.300000; main_Tube_6_in_3 = 15; main_Tube_6_in_4 = NULL; main_Tube_6_out_1 = NULL; main_Transmitter_3_out_1 = NULL; main_Receiver_3_out_1 = NULL; main_Caption_1_in_1 = "Anti-sweet compound positive and negative potentials"; main_Caption_1_in_2 = NULL; main_Caption_1_in_3 = NULL; main_Caption_1_in_4 = NULL; main_Caption_1_in_5 = NULL; main_Caption_1_in_6 = 23; main_Caption_1_in_7 = "area"; main_Caption_1_in_8 = NULL; main_Caption_1_in_9 = NULL; main_Caption_1_out_1 = NULL; main_Color_9_in_2 = "white"; main_Color_9_in_3 = 1.00000; main_Color_9_in_4 = NULL; main_Color_9_in_5 = NULL; main_Color_9_out_1 = NULL; main_Collect_3_out_1 = NULL; main_Caption_3_in_1 = " Potential Surface colored by Density Gradient"; main_Caption_3_in_2 = [0.09, 0.9]; main_Caption_3_in_3 = NULL; main_Caption_3_in_4 = NULL; main_Caption_3_in_5 = NULL; main_Caption_3_in_6 = 20; main_Caption_3_in_7 = "area"; main_Caption_3_in_8 = NULL; main_Caption_3_in_9 = NULL; main_Caption_3_out_1 = NULL; main_buildmolecule_1_in_1 = "SWEETGEOM.dx"; main_buildmolecule_1_in_2 = "molcolor.dx"; main_buildmolecule_1_in_3 = .6; main_buildmolecule_1_in_4 = .03; main_buildmolecule_1_in_5 = .88; main_buildmolecule_1_in_6 = .08; main_buildmolecule_1_in_7 = "pink"; main_buildmolecule_1_out_1 = NULL; main_Scale_1_in_2 = [1.8, 1.8, 1.8]; main_Scale_1_out_1 = NULL; main_Transmitter_4_out_1 = NULL; main_Receiver_4_out_1 = NULL; main_Collect_5_out_1 = NULL; main_Options_1_in_2 = "specular"; main_Options_1_in_3 = .6; main_Options_1_in_4 = NULL; main_Options_1_in_5 = NULL; main_Options_1_in_6 = "shinniness"; main_Options_1_in_7 = 10; main_Options_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_2_in_1 = "Image_2"; main_Image_2_in_3 = "X8,,"; main_Image_2_in_4 = 1; main_Image_2_in_5 = [13.3545 2.57247 -4.71581]; main_Image_2_in_6 = [11.3378 -31.2757 -6.07031]; main_Image_2_in_7 = NULL; main_Image_2_in_8 = 772; main_Image_2_in_9 = 0.805; main_Image_2_in_10 = [-0.00368578 -0.0397653 0.999202]; main_Image_2_in_11 = 74.9999; main_Image_2_in_12 = 1; main_Image_2_in_13 = NULL; main_Image_2_in_14 = 1; main_Image_2_in_15 = "none"; main_Image_2_in_16 = "none"; main_Image_2_in_17 = NULL; main_Image_2_in_18 = NULL; main_Image_2_in_19 = 0; main_Image_2_in_20 = NULL; main_Image_2_in_21 = NULL; main_Image_2_in_22 = NULL; main_Image_2_in_23 = NULL; main_Image_2_in_25 = "/u/rsefeck/sweet/richs/asweet2k"; main_Image_2_in_26 = "rgb"; main_Image_2_in_27 = NULL; main_Image_2_in_28 = NULL; main_Image_2_in_29 = 0; main_Image_2_in_30 = NULL; main_Image_2_in_31 = NULL; main_Image_2_in_32 = NULL; main_Image_2_in_33 = NULL; main_Image_2_in_34 = NULL; main_Image_2_in_35 = NULL; main_Image_2_in_36 = NULL; main_Image_2_in_37 = NULL; main_Image_2_in_38 = NULL; main_Image_2_in_39 = NULL; main_Image_2_in_40 = NULL; main_Image_2_in_41 = "rotate"; main_Image_2_in_42 = NULL; Executive("product version 3 1 2"); $sync sequence main(); play;