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gezelter |
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// The following script was automatically generated by: |
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// xyz2pov Copyright 2001 by MATTHEW A. MEINEKE |
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#include "colors.inc" |
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#include "math.inc" |
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background { rgb <1.0, 1.0, 1.0> } |
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//****************************************************** |
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// Declare the resolution, camera, and light sources. |
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//****************************************************** |
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// NOTE: if you plan to render at a different resoltion, |
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// be sure to update the following two lines to maintain |
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// the correct aspect ratio. |
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#declare Width = 2048.0; |
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#declare Height = 2048.0; |
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#declare Ratio = Width / Height; |
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#declare ATOM_SPHERE_FACTOR = 0.2; |
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#declare BOND_RADIUS = 0.1; |
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#declare VECTOR_SCALE = 1.0; |
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#declare STICK_RADIUS = 0.5 * BOND_RADIUS; |
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#declare CONE_RADIUS = 2.0 * STICK_RADIUS; |
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#declare CONE_FRACTION = 0.15; |
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// declare camera, light, and system variables |
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#declare sysCenterX = 0.245092; |
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#declare sysCenterY = -0.002897; |
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#declare sysCenterZ = -0.075821; |
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#declare zoom = 25.854568; |
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#declare cameraLookX = sysCenterX; |
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#declare cameraLookY = sysCenterY; |
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#declare cameraLookZ = sysCenterZ; |
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#declare rotatePointX = cameraLookX; |
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#declare rotatePointY = cameraLookY; |
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#declare rotatePointZ = cameraLookZ; |
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#declare cameraX = cameraLookX; |
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#declare cameraY = cameraLookY; |
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#declare cameraZ = cameraLookZ - zoom; |
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#declare lightAx = cameraX; |
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#declare lightAy = cameraY; |
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#declare lightAz = cameraZ; |
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#declare lightBx = cameraX - zoom; |
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#declare lightBy = cameraY + zoom; |
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#declare lightBz = cameraZ; |
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#declare boxCenterX = cameraLookX; |
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#declare boxCenterY = cameraLookY; |
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#declare boxCenterZ = cameraLookZ; |
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#declare fn = function(x,y,z) {(y+1)/2} |
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#declare grad1 = pigment { function { fn(x, y, z) } color_map {[0.0 rgb <0,0,0>] [1.0 rgb <3,0,0>]} }; |
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#declare grad2 = pigment { function { fn(x, y, z) } rotate 120*z color_map {[0.0 rgb <0,0,0>] [1.0 rgb <0,3,0>]} }; |
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#declare grad3 = pigment { function { fn(x, y, z) } rotate 240*z color_map {[0.0 rgb <0,0,0>] [1.0 rgb <0,0,3>]} }; |
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#declare fnz = function(x,y,z) {(z+1)/2} |
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#declare gradz = pigment { function { fnz(x, y, z) } color_map {[0.0 rgb <0,0,0>] [1.0 rgb <1,1,1>]} }; |
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#declare fn2 = function(x,y,z) { |
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(z > 0.01) * 0.66 + |
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(z < -0.01 ) * 1.0 |
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} |
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// declare the cameras and the light sources |
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camera{ |
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location < cameraX, cameraY, cameraZ> |
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right < Ratio , 0, 0> |
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look_at < cameraLookX, cameraLookY, cameraLookZ > |
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} |
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light_source{ |
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< lightAx, lightAy, lightAz > |
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rgb < 1.0, 1.0, 1.0 > } |
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light_source{ |
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< lightBx, lightBy, lightBz > |
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rgb < 1.0, 1.0, 1.0 > } |
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//************************************************************ |
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// Set whether or not to rotate the system. |
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// |
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// To Rotate, set ROTATE to 1.0 (true), |
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// Then set the Euler Angles PHI, THETA, and PSI in degrees. |
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//************************************************************ |
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#declare ROTATE = 0.0; |
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#declare PHI = 0.0; |
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#declare THETA = 0.0; |
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#declare PSI = 0.0; |
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#if(ROTATE) |
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#declare phi_r = radians(PHI); |
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#declare theta_r = radians(THETA); |
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#declare psi_r = radians(PSI); |
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#declare A11 = cos(phi_r) * cos(psi_r) - sin(phi_r) * cos(theta_r) * sin(psi_r); |
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#declare A12 = sin(phi_r) * cos(psi_r) + cos(phi_r) * cos(theta_r) * sin(psi_r); |
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#declare A13 = sin(theta_r) * sin(psi_r); |
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#declare A21 = -cos(phi_r) * sin(psi_r) - sin(phi_r) * cos(theta_r) * cos(psi_r); |
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#declare A22 = -sin(phi_r) * sin(psi_r) + cos(phi_r) * cos(theta_r) * cos(psi_r); |
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#declare A23 = sin(theta_r) * cos(psi_r); |
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#declare A31 = sin(phi_r) * sin(theta_r); |
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#declare A32 = -cos(phi_r) * sin(theta_r); |
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#declare A33 = cos(theta_r); |
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#end |
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//************************************************************ |
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// declare the periodic box macro |
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//************************************************************ |
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#macro makePeriodicBox( bx1, by1, bz1, bx2, by2, bz2, bx3, by3, bz3 ) |
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#local bcx = (bx1 + bx2 + bx3) / 2.0; |
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#local bcy = (by1 + by2 + by3) / 2.0; |
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#local bcz = (bz1 + bz2 + bz3) / 2.0; |
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#local pAx = boxCenterX - bcx; |
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#local pAy = boxCenterY - bcy; |
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#local pAz = boxCenterZ - bcz; |
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#local pBx = boxCenterX + bx1 - bcx; |
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#local pBy = boxCenterY + by1 - bcy; |
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#local pBz = boxCenterZ + bz1 - bcz; |
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#local pCx = boxCenterX + bx2 - bcx; |
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#local pCy = boxCenterY + by2 - bcy; |
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#local pCz = boxCenterZ + bz2 - bcz; |
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#local pDx = boxCenterX + bx3 - bcx; |
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#local pDy = boxCenterY + by3 - bcy; |
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#local pDz = boxCenterZ + bz3 - bcz; |
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#local pEx = boxCenterX + bx1 + bx2 - bcx; |
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#local pEy = boxCenterY + by1 + by2 - bcy; |
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#local pEz = boxCenterZ + bz1 + bz2 - bcz; |
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#local pFx = boxCenterX + bx1 + bx3 - bcx; |
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#local pFy = boxCenterY + by1 + by3 - bcy; |
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#local pFz = boxCenterZ + bz1 + bz3 - bcz; |
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#local pGx = boxCenterX + bx2 + bx3 - bcx; |
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#local pGy = boxCenterY + by2 + by3 - bcy; |
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#local pGz = boxCenterZ + bz2 + bz3 - bcz; |
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#local pHx = boxCenterX + bx1 + bx2 + bx3 - bcx; |
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#local pHy = boxCenterY + by1 + by2 + by3 - bcy; |
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#local pHz = boxCenterZ + bz1 + bz2 + bz3 - bcz; |
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#if(ROTATE) |
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#local pAx_new = rotatePointX + A11 * (pAx-rotatePointX) + A12 * (pAy-rotatePointY) + A13 * (pAz-rotatePointZ); |
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#local pAy_new = rotatePointY + A21 * (pAx-rotatePointX) + A22 * (pAy-rotatePointY) + A23 * (pAz-rotatePointZ); |
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#local pAz_new = rotatePointZ + A31 * (pAx-rotatePointX) + A32 * (pAy-rotatePointY) + A33 * (pAz-rotatePointZ); |
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#local pBx_new = rotatePointX + A11 * (pBx-rotatePointX) + A12 * (pBy-rotatePointY) + A13 * (pBz-rotatePointZ); |
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#local pBy_new = rotatePointY + A21 * (pBx-rotatePointX) + A22 * (pBy-rotatePointY) + A23 * (pBz-rotatePointZ); |
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#local pBz_new = rotatePointZ + A31 * (pBx-rotatePointX) + A32 * (pBy-rotatePointY) + A33 * (pBz-rotatePointZ); |
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#local pCx_new = rotatePointX + A11 * (pCx-rotatePointX) + A12 * (pCy-rotatePointY) + A13 * (pCz-rotatePointZ); |
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#local pCy_new = rotatePointY + A21 * (pCx-rotatePointX) + A22 * (pCy-rotatePointY) + A23 * (pCz-rotatePointZ); |
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#local pCz_new = rotatePointZ + A31 * (pCx-rotatePointX) + A32 * (pCy-rotatePointY) + A33 * (pCz-rotatePointZ); |
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#local pDx_new = rotatePointX + A11 * (pDx-rotatePointX) + A12 * (pDy-rotatePointY) + A13 * (pDz-rotatePointZ); |
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#local pDy_new = rotatePointY + A21 * (pDx-rotatePointX) + A22 * (pDy-rotatePointY) + A23 * (pDz-rotatePointZ); |
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#local pDz_new = rotatePointZ + A31 * (pDx-rotatePointX) + A32 * (pDy-rotatePointY) + A33 * (pDz-rotatePointZ); |
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#local pEx_new = rotatePointX + A11 * (pEx-rotatePointX) + A12 * (pEy-rotatePointY) + A13 * (pEz-rotatePointZ); |
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#local pEy_new = rotatePointY + A21 * (pEx-rotatePointX) + A22 * (pEy-rotatePointY) + A23 * (pEz-rotatePointZ); |
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#local pEz_new = rotatePointZ + A31 * (pEx-rotatePointX) + A32 * (pEy-rotatePointY) + A33 * (pEz-rotatePointZ); |
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#local pFx_new = rotatePointX + A11 * (pFx-rotatePointX) + A12 * (pFy-rotatePointY) + A13 * (pFz-rotatePointZ); |
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#local pFy_new = rotatePointY + A21 * (pFx-rotatePointX) + A22 * (pFy-rotatePointY) + A23 * (pFz-rotatePointZ); |
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#local pFz_new = rotatePointZ + A31 * (pFx-rotatePointX) + A32 * (pFy-rotatePointY) + A33 * (pFz-rotatePointZ); |
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#local pGx_new = rotatePointX + A11 * (pGx-rotatePointX) + A12 * (pGy-rotatePointY) + A13 * (pGz-rotatePointZ); |
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#local pGy_new = rotatePointY + A21 * (pGx-rotatePointX) + A22 * (pGy-rotatePointY) + A23 * (pGz-rotatePointZ); |
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#local pGz_new = rotatePointZ + A31 * (pGx-rotatePointX) + A32 * (pGy-rotatePointY) + A33 * (pGz-rotatePointZ); |
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#local pHx_new = rotatePointX + A11 * (pHx-rotatePointX) + A12 * (pHy-rotatePointY) + A13 * (pHz-rotatePointZ); |
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#local pHy_new = rotatePointY + A21 * (pHx-rotatePointX) + A22 * (pHy-rotatePointY) + A23 * (pHz-rotatePointZ); |
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#local pHz_new = rotatePointZ + A31 * (pHx-rotatePointX) + A32 * (pHy-rotatePointY) + A33 * (pHz-rotatePointZ); |
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#else |
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#local pAx_new = pAx; #local pAy_new = pAy; #local pAz_new = pAz; |
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#local pBx_new = pBx; #local pBy_new = pBy; #local pBz_new = pBz; |
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#local pCx_new = pCx; #local pCy_new = pCy; #local pCz_new = pCz; |
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#local pDx_new = pDx; #local pDy_new = pDy; #local pDz_new = pDz; |
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#local pEx_new = pEx; #local pEy_new = pEy; #local pEz_new = pEz; |
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#local pFx_new = pFx; #local pFy_new = pFy; #local pFz_new = pFz; |
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#local pGx_new = pGx; #local pGy_new = pGy; #local pGz_new = pGz; |
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#local pHx_new = pHx; #local pHy_new = pHy; #local pHz_new = pHz; |
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#end |
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#local pAx = pAx_new; #local pAy = pAy_new; #local pAz = pAz_new; |
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#local pBx = pBx_new; #local pBy = pBy_new; #local pBz = pBz_new; |
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#local pCx = pCx_new; #local pCy = pCy_new; #local pCz = pCz_new; |
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#local pDx = pDx_new; #local pDy = pDy_new; #local pDz = pDz_new; |
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#local pEx = pEx_new; #local pEy = pEy_new; #local pEz = pEz_new; |
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#local pFx = pFx_new; #local pFy = pFy_new; #local pFz = pFz_new; |
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#local pGx = pGx_new; #local pGy = pGy_new; #local pGz = pGz_new; |
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#local pHx = pHx_new; #local pHy = pHy_new; #local pHz = pHz_new; |
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#local colorR = 0.90; |
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#local colorG = 0.91; |
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#local colorB = 0.98; |
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#local pipeWidth = 0.4; |
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// 1 |
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cylinder{ |
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< pAx, pAy, pAz >, |
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< pBx, pBy, pBz >, |
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pipeWidth |
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texture{ |
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pigment{ rgb < colorR, colorG, colorB > } |
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finish{ |
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ambient .2 |
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diffuse .6 |
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specular 1 |
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roughness .001 |
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metallic |
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} |
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} |
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} |
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// 2 |
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cylinder{ |
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< pAx, pAy, pAz >, |
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< pCx, pCy, pCz >, |
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pipeWidth |
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texture{ |
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pigment{ rgb < colorR, colorG, colorB > } |
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finish{ |
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ambient .2 |
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diffuse .6 |
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specular 1 |
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roughness .001 |
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metallic |
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} |
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} |
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} |
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// 3 |
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cylinder{ |
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< pAx, pAy, pAz >, |
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< pDx, pDy, pDz >, |
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pipeWidth |
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texture{ |
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pigment{ rgb < colorR, colorG, colorB > } |
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finish{ |
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ambient .2 |
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diffuse .6 |
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specular 1 |
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roughness .001 |
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metallic |
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} |
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} |
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} |
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// 4 |
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cylinder{ |
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< pBx, pBy, pBz >, |
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< pEx, pEy, pEz >, |
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pipeWidth |
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texture{ |
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pigment{ rgb < colorR, colorG, colorB > } |
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finish{ |
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ambient .2 |
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diffuse .6 |
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specular 1 |
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roughness .001 |
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metallic |
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} |
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} |
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} |
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// 5 |
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cylinder{ |
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< pCx, pCy, pCz >, |
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< pEx, pEy, pEz >, |
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pipeWidth |
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texture{ |
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pigment{ rgb < colorR, colorG, colorB > } |
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finish{ |
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ambient .2 |
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diffuse .6 |
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specular 1 |
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roughness .001 |
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metallic |
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} |
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} |
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} |
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// 6 |
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cylinder{ |
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< pBx, pBy, pBz >, |
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< pFx, pFy, pFz >, |
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pipeWidth |
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texture{ |
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pigment{ rgb < colorR, colorG, colorB > } |
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finish{ |
| 305 |
|
|
ambient .2 |
| 306 |
|
|
diffuse .6 |
| 307 |
|
|
specular 1 |
| 308 |
|
|
roughness .001 |
| 309 |
|
|
metallic |
| 310 |
|
|
} |
| 311 |
|
|
} |
| 312 |
|
|
} |
| 313 |
|
|
|
| 314 |
|
|
// 7 |
| 315 |
|
|
cylinder{ |
| 316 |
|
|
< pCx, pCy, pCz >, |
| 317 |
|
|
< pGx, pGy, pGz >, |
| 318 |
|
|
pipeWidth |
| 319 |
|
|
texture{ |
| 320 |
|
|
pigment{ rgb < colorR, colorG, colorB > } |
| 321 |
|
|
finish{ |
| 322 |
|
|
ambient .2 |
| 323 |
|
|
diffuse .6 |
| 324 |
|
|
specular 1 |
| 325 |
|
|
roughness .001 |
| 326 |
|
|
metallic |
| 327 |
|
|
} |
| 328 |
|
|
} |
| 329 |
|
|
} |
| 330 |
|
|
|
| 331 |
|
|
// 8 |
| 332 |
|
|
cylinder{ |
| 333 |
|
|
< pDx, pDy, pDz >, |
| 334 |
|
|
< pGx, pGy, pGz >, |
| 335 |
|
|
pipeWidth |
| 336 |
|
|
texture{ |
| 337 |
|
|
pigment{ rgb < colorR, colorG, colorB > } |
| 338 |
|
|
finish{ |
| 339 |
|
|
ambient .2 |
| 340 |
|
|
diffuse .6 |
| 341 |
|
|
specular 1 |
| 342 |
|
|
roughness .001 |
| 343 |
|
|
metallic |
| 344 |
|
|
} |
| 345 |
|
|
} |
| 346 |
|
|
} |
| 347 |
|
|
|
| 348 |
|
|
// 9 |
| 349 |
|
|
cylinder{ |
| 350 |
|
|
< pDx, pDy, pDz >, |
| 351 |
|
|
< pFx, pFy, pFz >, |
| 352 |
|
|
pipeWidth |
| 353 |
|
|
texture{ |
| 354 |
|
|
pigment{ rgb < colorR, colorG, colorB > } |
| 355 |
|
|
finish{ |
| 356 |
|
|
ambient .2 |
| 357 |
|
|
diffuse .6 |
| 358 |
|
|
specular 1 |
| 359 |
|
|
roughness .001 |
| 360 |
|
|
metallic |
| 361 |
|
|
} |
| 362 |
|
|
} |
| 363 |
|
|
} |
| 364 |
|
|
|
| 365 |
|
|
// 10 |
| 366 |
|
|
cylinder{ |
| 367 |
|
|
< pEx, pEy, pEz >, |
| 368 |
|
|
< pHx, pHy, pHz >, |
| 369 |
|
|
pipeWidth |
| 370 |
|
|
texture{ |
| 371 |
|
|
pigment{ rgb < colorR, colorG, colorB > } |
| 372 |
|
|
finish{ |
| 373 |
|
|
ambient .2 |
| 374 |
|
|
diffuse .6 |
| 375 |
|
|
specular 1 |
| 376 |
|
|
roughness .001 |
| 377 |
|
|
metallic |
| 378 |
|
|
} |
| 379 |
|
|
} |
| 380 |
|
|
} |
| 381 |
|
|
|
| 382 |
|
|
// 11 |
| 383 |
|
|
cylinder{ |
| 384 |
|
|
< pFx, pFy, pFz >, |
| 385 |
|
|
< pHx, pHy, pHz >, |
| 386 |
|
|
pipeWidth |
| 387 |
|
|
texture{ |
| 388 |
|
|
pigment{ rgb < colorR, colorG, colorB > } |
| 389 |
|
|
finish{ |
| 390 |
|
|
ambient .2 |
| 391 |
|
|
diffuse .6 |
| 392 |
|
|
specular 1 |
| 393 |
|
|
roughness .001 |
| 394 |
|
|
metallic |
| 395 |
|
|
} |
| 396 |
|
|
} |
| 397 |
|
|
} |
| 398 |
|
|
|
| 399 |
|
|
// 12 |
| 400 |
|
|
cylinder{ |
| 401 |
|
|
< pGx, pGy, pGz >, |
| 402 |
|
|
< pHx, pHy, pHz >, |
| 403 |
|
|
pipeWidth |
| 404 |
|
|
texture{ |
| 405 |
|
|
pigment{ rgb < colorR, colorG, colorB > } |
| 406 |
|
|
finish{ |
| 407 |
|
|
ambient .2 |
| 408 |
|
|
diffuse .6 |
| 409 |
|
|
specular 1 |
| 410 |
|
|
roughness .001 |
| 411 |
|
|
metallic |
| 412 |
|
|
} |
| 413 |
|
|
} |
| 414 |
|
|
} |
| 415 |
|
|
|
| 416 |
|
|
#end |
| 417 |
|
|
|
| 418 |
|
|
|
| 419 |
|
|
//**************************************************** |
| 420 |
|
|
// DEFINE DPD MACROS |
| 421 |
|
|
//**************************************************** |
| 422 |
|
|
|
| 423 |
|
|
#macro make_DPD_bond (end_1x, end_1y, end_1z, end_2x, end_2y, end_2z) |
| 424 |
|
|
|
| 425 |
|
|
#local x1 = end_1x; |
| 426 |
|
|
#local y1 = end_1y; |
| 427 |
|
|
#local z1 = end_1z; |
| 428 |
|
|
#local x2 = end_2x; |
| 429 |
|
|
#local y2 = end_2y; |
| 430 |
|
|
#local z2 = end_2z; |
| 431 |
|
|
|
| 432 |
|
|
#if(ROTATE) |
| 433 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 434 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 435 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 436 |
|
|
|
| 437 |
|
|
#local x2_new = rotatePointX + A11 * (x2-rotatePointX) + A12 * (y2-rotatePointY) + A13 * (z2-rotatePointZ); |
| 438 |
|
|
#local y2_new = rotatePointY + A21 * (x2-rotatePointX) + A22 * (y2-rotatePointY) + A23 * (z2-rotatePointZ); |
| 439 |
|
|
#local z2_new = rotatePointZ + A31 * (x2-rotatePointX) + A32 * (y2-rotatePointY) + A33 * (z2-rotatePointZ); |
| 440 |
|
|
|
| 441 |
|
|
#else |
| 442 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 443 |
|
|
#local x2_new = x2; #local y2_new = y2; #local z2_new = z2; |
| 444 |
|
|
#end |
| 445 |
|
|
|
| 446 |
|
|
cylinder{ |
| 447 |
|
|
< x1_new, y1_new, z1_new >, |
| 448 |
|
|
< x2_new, y2_new, z2_new >, |
| 449 |
|
|
BOND_RADIUS |
| 450 |
|
|
texture{ |
| 451 |
|
|
pigment{ rgb < 0.439216, 0.501961, 0.564706 > } |
| 452 |
|
|
finish{ |
| 453 |
|
|
ambient .2 |
| 454 |
|
|
diffuse .6 |
| 455 |
|
|
specular 1 |
| 456 |
|
|
roughness .001 |
| 457 |
|
|
metallic |
| 458 |
|
|
} |
| 459 |
|
|
} |
| 460 |
|
|
} |
| 461 |
|
|
#end |
| 462 |
|
|
#macro make_DPD_atom (center_x, center_y, center_z) |
| 463 |
|
|
|
| 464 |
|
|
#local x1 = center_x; |
| 465 |
|
|
#local y1 = center_y; |
| 466 |
|
|
#local z1 = center_z; |
| 467 |
|
|
|
| 468 |
|
|
#if(ROTATE) |
| 469 |
|
|
|
| 470 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 471 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 472 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 473 |
|
|
|
| 474 |
|
|
#else |
| 475 |
|
|
|
| 476 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 477 |
|
|
#end |
| 478 |
|
|
|
| 479 |
|
|
sphere{ |
| 480 |
|
|
< x1_new, y1_new, z1_new >, |
| 481 |
|
|
ATOM_SPHERE_FACTOR * 3.000000 |
| 482 |
|
|
texture{ |
| 483 |
|
|
pigment{ rgb < 0.439216, 0.501961, 0.564706 > } |
| 484 |
|
|
finish{ |
| 485 |
|
|
ambient .2 |
| 486 |
|
|
diffuse .6 |
| 487 |
|
|
specular 1 |
| 488 |
|
|
roughness .001 |
| 489 |
|
|
metallic |
| 490 |
|
|
} |
| 491 |
|
|
} |
| 492 |
|
|
} |
| 493 |
|
|
#end |
| 494 |
|
|
#macro make_DPD_ellipse (center_x, center_y, center_z, ecc, u_x, u_y, u_z) |
| 495 |
|
|
|
| 496 |
|
|
#local x1 = center_x; |
| 497 |
|
|
#local y1 = center_y; |
| 498 |
|
|
#local z1 = center_z; |
| 499 |
|
|
#local x2 = u_x; |
| 500 |
|
|
#local y2 = u_y; |
| 501 |
|
|
#local z2 = u_z; |
| 502 |
|
|
|
| 503 |
|
|
#if(ROTATE) |
| 504 |
|
|
|
| 505 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 506 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 507 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 508 |
|
|
|
| 509 |
|
|
#local x2_new = rotatePointX + A11 * (x2-rotatePointX) + A12 * (y2-rotatePointY) + A13 * (z2-rotatePointZ); |
| 510 |
|
|
#local y2_new = rotatePointY + A21 * (x2-rotatePointX) + A22 * (y2-rotatePointY) + A23 * (z2-rotatePointZ); |
| 511 |
|
|
#local z2_new = rotatePointZ + A31 * (x2-rotatePointX) + A32 * (y2-rotatePointY) + A33 * (z2-rotatePointZ); |
| 512 |
|
|
|
| 513 |
|
|
#else |
| 514 |
|
|
|
| 515 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 516 |
|
|
#local x2_new = x2; #local y2_new = y2; #local z2_new = z2; |
| 517 |
|
|
#end |
| 518 |
|
|
|
| 519 |
|
|
#local myUlen = sqrt(x2_new*x2_new + y2_new*y2_new + z2_new*z2_new); |
| 520 |
|
|
#local uux = x2_new / myUlen; |
| 521 |
|
|
#local uuy = y2_new / myUlen; |
| 522 |
|
|
#local uuz = z2_new / myUlen; |
| 523 |
|
|
#local myTheta = degrees(acos(uuz)); |
| 524 |
|
|
#local myPsi = -degrees(atan(uux/uuy)); |
| 525 |
|
|
#local myScale = ATOM_SPHERE_FACTOR * 3.000000; |
| 526 |
|
|
|
| 527 |
|
|
sphere{ |
| 528 |
|
|
< 0, 0, 0 >, 1 |
| 529 |
|
|
texture{ |
| 530 |
|
|
pigment{ |
| 531 |
|
|
average |
| 532 |
|
|
pigment_map{ |
| 533 |
|
|
[1.0 grad1] |
| 534 |
|
|
[1.0 grad2] |
| 535 |
|
|
[1.0 grad3] |
| 536 |
|
|
[5.0 gradz] |
| 537 |
|
|
} |
| 538 |
|
|
} |
| 539 |
|
|
finish{ |
| 540 |
|
|
ambient .2 |
| 541 |
|
|
diffuse .6 |
| 542 |
|
|
specular 1 |
| 543 |
|
|
roughness .001 |
| 544 |
|
|
metallic |
| 545 |
|
|
} |
| 546 |
|
|
} |
| 547 |
|
|
scale<myScale,myScale,ecc*myScale> |
| 548 |
|
|
rotate<myTheta,0,myPsi> |
| 549 |
|
|
translate< x1_new, y1_new, z1_new> |
| 550 |
|
|
} |
| 551 |
|
|
#end |
| 552 |
|
|
#macro make_DPD_shaded_ellipse (center_x, center_y, center_z, ecc, u_x, u_y, u_z, v_x, v_y, v_z) |
| 553 |
|
|
|
| 554 |
|
|
#local x1 = center_x; |
| 555 |
|
|
#local y1 = center_y; |
| 556 |
|
|
#local z1 = center_z; |
| 557 |
|
|
#local x2 = u_x; |
| 558 |
|
|
#local y2 = u_y; |
| 559 |
|
|
#local z2 = u_z; |
| 560 |
|
|
#local x3 = v_x; |
| 561 |
|
|
#local y3 = v_y; |
| 562 |
|
|
#local z3 = v_z; |
| 563 |
|
|
|
| 564 |
|
|
#if(ROTATE) |
| 565 |
|
|
|
| 566 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 567 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 568 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 569 |
|
|
|
| 570 |
|
|
#local x2_new = rotatePointX + A11 * (x2-rotatePointX) + A12 * (y2-rotatePointY) + A13 * (z2-rotatePointZ); |
| 571 |
|
|
#local y2_new = rotatePointY + A21 * (x2-rotatePointX) + A22 * (y2-rotatePointY) + A23 * (z2-rotatePointZ); |
| 572 |
|
|
#local z2_new = rotatePointZ + A31 * (x2-rotatePointX) + A32 * (y2-rotatePointY) + A33 * (z2-rotatePointZ); |
| 573 |
|
|
|
| 574 |
|
|
#local x3_new = rotatePointX + A11 * (x3-rotatePointX) + A12 * (y3-rotatePointY) + A13 * (z3-rotatePointZ); |
| 575 |
|
|
#local y3_new = rotatePointY + A21 * (x3-rotatePointX) + A22 * (y3-rotatePointY) + A23 * (z3-rotatePointZ); |
| 576 |
|
|
#local z3_new = rotatePointZ + A31 * (x3-rotatePointX) + A32 * (y3-rotatePointY) + A33 * (z3-rotatePointZ); |
| 577 |
|
|
|
| 578 |
|
|
#else |
| 579 |
|
|
|
| 580 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 581 |
|
|
#local x2_new = x2; #local y2_new = y2; #local z2_new = z2; |
| 582 |
|
|
#local x3_new = x3; #local y3_new = y3; #local z3_new = z3; |
| 583 |
|
|
#end |
| 584 |
|
|
|
| 585 |
|
|
#local myUlen = sqrt(x2_new*x2_new + y2_new*y2_new + z2_new*z2_new); |
| 586 |
|
|
#local uux = x2_new / myUlen; |
| 587 |
|
|
#local uuy = y2_new / myUlen; |
| 588 |
|
|
#local uuz = z2_new / myUlen; |
| 589 |
|
|
#local myVlen = sqrt(x3_new*x3_new + y3_new*y3_new + z3_new*z3_new); |
| 590 |
|
|
#local vvx = x3_new / myVlen; |
| 591 |
|
|
#local vvy = y3_new / myVlen; |
| 592 |
|
|
#local vvz = z3_new / myVlen; |
| 593 |
|
|
|
| 594 |
|
|
#local myTheta = degrees(acos(uuz)); |
| 595 |
|
|
#local myPsi = -degrees(atan(uux/uuy)); |
| 596 |
|
|
#local myPhi = degrees(acos(vvz)); |
| 597 |
|
|
#local myScale = ATOM_SPHERE_FACTOR * 3.000000; |
| 598 |
|
|
|
| 599 |
|
|
sphere{ |
| 600 |
|
|
< 0, 0, 0 >, 1 |
| 601 |
|
|
texture{ |
| 602 |
|
|
pigment{ |
| 603 |
|
|
average |
| 604 |
|
|
pigment_map{ |
| 605 |
|
|
[1.0 grad1] |
| 606 |
|
|
[1.0 grad2] |
| 607 |
|
|
[1.0 grad3] |
| 608 |
|
|
[5.0 gradz] |
| 609 |
|
|
} |
| 610 |
|
|
} |
| 611 |
|
|
finish{ |
| 612 |
|
|
ambient .2 |
| 613 |
|
|
diffuse .6 |
| 614 |
|
|
specular 1 |
| 615 |
|
|
roughness .001 |
| 616 |
|
|
metallic |
| 617 |
|
|
} |
| 618 |
|
|
} |
| 619 |
|
|
scale<myScale,myScale,ecc*myScale> |
| 620 |
|
|
rotate<myTheta,myPhi,myPsi> |
| 621 |
|
|
translate< x1_new, y1_new, z1_new> |
| 622 |
|
|
} |
| 623 |
|
|
#end |
| 624 |
|
|
#macro make_DPD_vector (center_x, center_y, center_z, ux, uy, uz) |
| 625 |
|
|
|
| 626 |
|
|
#local vx = VECTOR_SCALE * ux; |
| 627 |
|
|
#local vy = VECTOR_SCALE * uy; |
| 628 |
|
|
#local vz = VECTOR_SCALE * uz; |
| 629 |
|
|
#local x1 = center_x - 0.5 * vx; |
| 630 |
|
|
#local y1 = center_y - 0.5 * vy; |
| 631 |
|
|
#local z1 = center_z - 0.5 * vz; |
| 632 |
|
|
#local x2 = center_x + 0.5 * vx; |
| 633 |
|
|
#local y2 = center_y + 0.5 * vy; |
| 634 |
|
|
#local z2 = center_z + 0.5 * vz; |
| 635 |
|
|
#local v2 = vx*vx + vy*vy + vz*vz; |
| 636 |
|
|
#local vl = sqrt(v2); |
| 637 |
|
|
#local x3 = x1 + vx * (1.0 - CONE_FRACTION); |
| 638 |
|
|
#local y3 = y1 + vy * (1.0 - CONE_FRACTION); |
| 639 |
|
|
#local z3 = z1 + vz * (1.0 - CONE_FRACTION); |
| 640 |
|
|
|
| 641 |
|
|
#if(ROTATE) |
| 642 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 643 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 644 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 645 |
|
|
|
| 646 |
|
|
#local x2_new = rotatePointX + A11 * (x2-rotatePointX) + A12 * (y2-rotatePointY) + A13 * (z2-rotatePointZ); |
| 647 |
|
|
#local y2_new = rotatePointY + A21 * (x2-rotatePointX) + A22 * (y2-rotatePointY) + A23 * (z2-rotatePointZ); |
| 648 |
|
|
#local z2_new = rotatePointZ + A31 * (x2-rotatePointX) + A32 * (y2-rotatePointY) + A33 * (z2-rotatePointZ); |
| 649 |
|
|
|
| 650 |
|
|
#local x3_new = rotatePointX + A11 * (x3-rotatePointX) + A12 * (y3-rotatePointY) + A13 * (z3-rotatePointZ); |
| 651 |
|
|
#local y3_new = rotatePointY + A21 * (x3-rotatePointX) + A22 * (y3-rotatePointY) + A23 * (z3-rotatePointZ); |
| 652 |
|
|
#local z3_new = rotatePointZ + A31 * (x3-rotatePointX) + A32 * (y3-rotatePointY) + A33 * (z3-rotatePointZ); |
| 653 |
|
|
|
| 654 |
|
|
#else |
| 655 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 656 |
|
|
#local x2_new = x2; #local y2_new = y2; #local z2_new = z2; |
| 657 |
|
|
#local x3_new = x3; #local y3_new = y3; #local z3_new = z3; |
| 658 |
|
|
#end |
| 659 |
|
|
|
| 660 |
|
|
cylinder{ |
| 661 |
|
|
< x1_new, y1_new, z1_new >, |
| 662 |
|
|
< x3_new, y3_new, z3_new >, |
| 663 |
|
|
STICK_RADIUS |
| 664 |
|
|
texture{ |
| 665 |
|
|
pigment{ rgb < 0.439216, 0.501961, 0.564706 > } |
| 666 |
|
|
finish{ |
| 667 |
|
|
ambient .2 |
| 668 |
|
|
diffuse .6 |
| 669 |
|
|
specular 1 |
| 670 |
|
|
roughness .001 |
| 671 |
|
|
metallic |
| 672 |
|
|
} |
| 673 |
|
|
} |
| 674 |
|
|
} |
| 675 |
|
|
cone{ |
| 676 |
|
|
< x2_new, y2_new, z2_new >, 0.0 |
| 677 |
|
|
< x3_new, y3_new, z3_new >, CONE_RADIUS |
| 678 |
|
|
texture{ |
| 679 |
|
|
pigment{ rgb < 0.439216, 0.501961, 0.564706 > } |
| 680 |
|
|
finish{ |
| 681 |
|
|
ambient .2 |
| 682 |
|
|
diffuse .6 |
| 683 |
|
|
specular 1 |
| 684 |
|
|
roughness .001 |
| 685 |
|
|
metallic |
| 686 |
|
|
} |
| 687 |
|
|
} |
| 688 |
|
|
} |
| 689 |
|
|
#end |
| 690 |
|
|
|
| 691 |
|
|
|
| 692 |
|
|
//**************************************************** |
| 693 |
|
|
// DEFINE GB MACROS |
| 694 |
|
|
//**************************************************** |
| 695 |
|
|
|
| 696 |
|
|
#macro make_GB_bond (end_1x, end_1y, end_1z, end_2x, end_2y, end_2z) |
| 697 |
|
|
|
| 698 |
|
|
#local x1 = end_1x; |
| 699 |
|
|
#local y1 = end_1y; |
| 700 |
|
|
#local z1 = end_1z; |
| 701 |
|
|
#local x2 = end_2x; |
| 702 |
|
|
#local y2 = end_2y; |
| 703 |
|
|
#local z2 = end_2z; |
| 704 |
|
|
|
| 705 |
|
|
#if(ROTATE) |
| 706 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 707 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 708 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 709 |
|
|
|
| 710 |
|
|
#local x2_new = rotatePointX + A11 * (x2-rotatePointX) + A12 * (y2-rotatePointY) + A13 * (z2-rotatePointZ); |
| 711 |
|
|
#local y2_new = rotatePointY + A21 * (x2-rotatePointX) + A22 * (y2-rotatePointY) + A23 * (z2-rotatePointZ); |
| 712 |
|
|
#local z2_new = rotatePointZ + A31 * (x2-rotatePointX) + A32 * (y2-rotatePointY) + A33 * (z2-rotatePointZ); |
| 713 |
|
|
|
| 714 |
|
|
#else |
| 715 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 716 |
|
|
#local x2_new = x2; #local y2_new = y2; #local z2_new = z2; |
| 717 |
|
|
#end |
| 718 |
|
|
|
| 719 |
|
|
cylinder{ |
| 720 |
|
|
< x1_new, y1_new, z1_new >, |
| 721 |
|
|
< x2_new, y2_new, z2_new >, |
| 722 |
|
|
BOND_RADIUS |
| 723 |
|
|
texture{ |
| 724 |
|
|
pigment{ rgb < 1.000000, 0.078431, 0.576471 > } |
| 725 |
|
|
finish{ |
| 726 |
|
|
ambient .2 |
| 727 |
|
|
diffuse .6 |
| 728 |
|
|
specular 1 |
| 729 |
|
|
roughness .001 |
| 730 |
|
|
metallic |
| 731 |
|
|
} |
| 732 |
|
|
} |
| 733 |
|
|
} |
| 734 |
|
|
#end |
| 735 |
|
|
#macro make_GB_atom (center_x, center_y, center_z) |
| 736 |
|
|
|
| 737 |
|
|
#local x1 = center_x; |
| 738 |
|
|
#local y1 = center_y; |
| 739 |
|
|
#local z1 = center_z; |
| 740 |
|
|
|
| 741 |
|
|
#if(ROTATE) |
| 742 |
|
|
|
| 743 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 744 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 745 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 746 |
|
|
|
| 747 |
|
|
#else |
| 748 |
|
|
|
| 749 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 750 |
|
|
#end |
| 751 |
|
|
|
| 752 |
|
|
sphere{ |
| 753 |
|
|
< x1_new, y1_new, z1_new >, |
| 754 |
|
|
ATOM_SPHERE_FACTOR * 1.000000 |
| 755 |
|
|
texture{ |
| 756 |
|
|
pigment{ rgb < 1.000000, 0.078431, 0.576471 > } |
| 757 |
|
|
finish{ |
| 758 |
|
|
ambient .2 |
| 759 |
|
|
diffuse .6 |
| 760 |
|
|
specular 1 |
| 761 |
|
|
roughness .001 |
| 762 |
|
|
metallic |
| 763 |
|
|
} |
| 764 |
|
|
} |
| 765 |
|
|
} |
| 766 |
|
|
#end |
| 767 |
|
|
#macro make_GB_ellipse (center_x, center_y, center_z, ecc, u_x, u_y, u_z) |
| 768 |
|
|
|
| 769 |
|
|
#local x1 = center_x; |
| 770 |
|
|
#local y1 = center_y; |
| 771 |
|
|
#local z1 = center_z; |
| 772 |
|
|
#local x2 = u_x; |
| 773 |
|
|
#local y2 = u_y; |
| 774 |
|
|
#local z2 = u_z; |
| 775 |
|
|
|
| 776 |
|
|
#if(ROTATE) |
| 777 |
|
|
|
| 778 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 779 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 780 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 781 |
|
|
|
| 782 |
|
|
#local x2_new = rotatePointX + A11 * (x2-rotatePointX) + A12 * (y2-rotatePointY) + A13 * (z2-rotatePointZ); |
| 783 |
|
|
#local y2_new = rotatePointY + A21 * (x2-rotatePointX) + A22 * (y2-rotatePointY) + A23 * (z2-rotatePointZ); |
| 784 |
|
|
#local z2_new = rotatePointZ + A31 * (x2-rotatePointX) + A32 * (y2-rotatePointY) + A33 * (z2-rotatePointZ); |
| 785 |
|
|
|
| 786 |
|
|
#else |
| 787 |
|
|
|
| 788 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 789 |
|
|
#local x2_new = x2; #local y2_new = y2; #local z2_new = z2; |
| 790 |
|
|
#end |
| 791 |
|
|
|
| 792 |
|
|
#local myUlen = sqrt(x2_new*x2_new + y2_new*y2_new + z2_new*z2_new); |
| 793 |
|
|
#local uux = x2_new / myUlen; |
| 794 |
|
|
#local uuy = y2_new / myUlen; |
| 795 |
|
|
#local uuz = z2_new / myUlen; |
| 796 |
|
|
#local myTheta = degrees(acos(uuz)); |
| 797 |
|
|
#local myPsi = -degrees(atan(uux/uuy)); |
| 798 |
|
|
#local myScale = ATOM_SPHERE_FACTOR * 15.000000; |
| 799 |
|
|
|
| 800 |
|
|
sphere{ |
| 801 |
|
|
< 0, 0, 0 >, 1 |
| 802 |
|
|
texture{ |
| 803 |
|
|
pigment{ |
| 804 |
|
|
average |
| 805 |
|
|
pigment_map{ |
| 806 |
|
|
[1.0 grad1] |
| 807 |
|
|
[1.0 grad2] |
| 808 |
|
|
[1.0 grad3] |
| 809 |
|
|
[5.0 gradz] |
| 810 |
|
|
} |
| 811 |
|
|
} |
| 812 |
|
|
finish{ |
| 813 |
|
|
ambient .2 |
| 814 |
|
|
diffuse .6 |
| 815 |
|
|
specular 1 |
| 816 |
|
|
roughness .001 |
| 817 |
|
|
metallic |
| 818 |
|
|
} |
| 819 |
|
|
} |
| 820 |
|
|
scale<myScale,myScale,ecc*myScale> |
| 821 |
|
|
rotate<myTheta,0,myPsi> |
| 822 |
|
|
translate< x1_new, y1_new, z1_new> |
| 823 |
|
|
} |
| 824 |
|
|
#end |
| 825 |
|
|
#macro make_GB_shaded_ellipse (center_x, center_y, center_z, ecc, u_x, u_y, u_z) |
| 826 |
|
|
|
| 827 |
|
|
#local x1 = center_x; |
| 828 |
|
|
#local y1 = center_y; |
| 829 |
|
|
#local z1 = center_z; |
| 830 |
|
|
#local x2 = u_x; |
| 831 |
|
|
#local y2 = u_y; |
| 832 |
|
|
#local z2 = u_z; |
| 833 |
|
|
|
| 834 |
|
|
#if(ROTATE) |
| 835 |
|
|
|
| 836 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 837 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 838 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 839 |
|
|
|
| 840 |
|
|
#local x2_new = rotatePointX + A11 * (x2-rotatePointX) + A12 * (y2-rotatePointY) + A13 * (z2-rotatePointZ); |
| 841 |
|
|
#local y2_new = rotatePointY + A21 * (x2-rotatePointX) + A22 * (y2-rotatePointY) + A23 * (z2-rotatePointZ); |
| 842 |
|
|
#local z2_new = rotatePointZ + A31 * (x2-rotatePointX) + A32 * (y2-rotatePointY) + A33 * (z2-rotatePointZ); |
| 843 |
|
|
|
| 844 |
|
|
#else |
| 845 |
|
|
|
| 846 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 847 |
|
|
#local x2_new = x2; #local y2_new = y2; #local z2_new = z2; |
| 848 |
|
|
#end |
| 849 |
|
|
|
| 850 |
|
|
#local myUlen = sqrt(x2_new*x2_new + y2_new*y2_new + z2_new*z2_new); |
| 851 |
|
|
#local uux = x2_new / myUlen; |
| 852 |
|
|
#local uuy = y2_new / myUlen; |
| 853 |
|
|
#local uuz = z2_new / myUlen; |
| 854 |
|
|
|
| 855 |
|
|
#local myTheta = degrees(acos(uuz)); |
| 856 |
|
|
#local myPsi = -degrees(atan(uux/uuy)); |
| 857 |
|
|
#local myScale = ATOM_SPHERE_FACTOR * 1.000000; |
| 858 |
|
|
|
| 859 |
|
|
sphere{ |
| 860 |
|
|
< 0, 0, 0 >, 1 |
| 861 |
|
|
texture{ |
| 862 |
|
|
pigment{ |
| 863 |
|
|
average |
| 864 |
|
|
pigment_map{ |
| 865 |
|
|
[1.0 grad1] |
| 866 |
|
|
[1.0 grad2] |
| 867 |
|
|
[1.0 grad3] |
| 868 |
|
|
[5.0 gradz] |
| 869 |
|
|
} |
| 870 |
|
|
} |
| 871 |
|
|
finish{ |
| 872 |
|
|
ambient .2 |
| 873 |
|
|
diffuse .6 |
| 874 |
|
|
specular 1 |
| 875 |
|
|
roughness .001 |
| 876 |
|
|
metallic |
| 877 |
|
|
} |
| 878 |
|
|
} |
| 879 |
|
|
scale<myScale,myScale,ecc*myScale> |
| 880 |
|
|
rotate<myTheta,0,myPsi> |
| 881 |
|
|
translate< x1_new, y1_new, z1_new> |
| 882 |
|
|
} |
| 883 |
|
|
#end |
| 884 |
|
|
#macro make_GB_vector (center_x, center_y, center_z, ux, uy, uz) |
| 885 |
|
|
|
| 886 |
|
|
#local vx = VECTOR_SCALE * ux; |
| 887 |
|
|
#local vy = VECTOR_SCALE * uy; |
| 888 |
|
|
#local vz = VECTOR_SCALE * uz; |
| 889 |
|
|
#local x1 = center_x - 0.5 * vx; |
| 890 |
|
|
#local y1 = center_y - 0.5 * vy; |
| 891 |
|
|
#local z1 = center_z - 0.5 * vz; |
| 892 |
|
|
#local x2 = center_x + 0.5 * vx; |
| 893 |
|
|
#local y2 = center_y + 0.5 * vy; |
| 894 |
|
|
#local z2 = center_z + 0.5 * vz; |
| 895 |
|
|
#local v2 = vx*vx + vy*vy + vz*vz; |
| 896 |
|
|
#local vl = sqrt(v2); |
| 897 |
|
|
#local x3 = x1 + vx * (1.0 - CONE_FRACTION); |
| 898 |
|
|
#local y3 = y1 + vy * (1.0 - CONE_FRACTION); |
| 899 |
|
|
#local z3 = z1 + vz * (1.0 - CONE_FRACTION); |
| 900 |
|
|
|
| 901 |
|
|
#if(ROTATE) |
| 902 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 903 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 904 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 905 |
|
|
|
| 906 |
|
|
#local x2_new = rotatePointX + A11 * (x2-rotatePointX) + A12 * (y2-rotatePointY) + A13 * (z2-rotatePointZ); |
| 907 |
|
|
#local y2_new = rotatePointY + A21 * (x2-rotatePointX) + A22 * (y2-rotatePointY) + A23 * (z2-rotatePointZ); |
| 908 |
|
|
#local z2_new = rotatePointZ + A31 * (x2-rotatePointX) + A32 * (y2-rotatePointY) + A33 * (z2-rotatePointZ); |
| 909 |
|
|
|
| 910 |
|
|
#local x3_new = rotatePointX + A11 * (x3-rotatePointX) + A12 * (y3-rotatePointY) + A13 * (z3-rotatePointZ); |
| 911 |
|
|
#local y3_new = rotatePointY + A21 * (x3-rotatePointX) + A22 * (y3-rotatePointY) + A23 * (z3-rotatePointZ); |
| 912 |
|
|
#local z3_new = rotatePointZ + A31 * (x3-rotatePointX) + A32 * (y3-rotatePointY) + A33 * (z3-rotatePointZ); |
| 913 |
|
|
|
| 914 |
|
|
#else |
| 915 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 916 |
|
|
#local x2_new = x2; #local y2_new = y2; #local z2_new = z2; |
| 917 |
|
|
#local x3_new = x3; #local y3_new = y3; #local z3_new = z3; |
| 918 |
|
|
#end |
| 919 |
|
|
|
| 920 |
|
|
cylinder{ |
| 921 |
|
|
< x1_new, y1_new, z1_new >, |
| 922 |
|
|
< x3_new, y3_new, z3_new >, |
| 923 |
|
|
STICK_RADIUS |
| 924 |
|
|
texture{ |
| 925 |
|
|
pigment{ rgb < 1.000000, 0.078431, 0.576471 > } |
| 926 |
|
|
finish{ |
| 927 |
|
|
ambient .2 |
| 928 |
|
|
diffuse .6 |
| 929 |
|
|
specular 1 |
| 930 |
|
|
roughness .001 |
| 931 |
|
|
metallic |
| 932 |
|
|
} |
| 933 |
|
|
} |
| 934 |
|
|
} |
| 935 |
|
|
cone{ |
| 936 |
|
|
< x2_new, y2_new, z2_new >, 0.0 |
| 937 |
|
|
< x3_new, y3_new, z3_new >, CONE_RADIUS |
| 938 |
|
|
texture{ |
| 939 |
|
|
pigment{ rgb < 1.000000, 0.078431, 0.576471 > } |
| 940 |
|
|
finish{ |
| 941 |
|
|
ambient .2 |
| 942 |
|
|
diffuse .6 |
| 943 |
|
|
specular 1 |
| 944 |
|
|
roughness .001 |
| 945 |
|
|
metallic |
| 946 |
|
|
} |
| 947 |
|
|
} |
| 948 |
|
|
} |
| 949 |
|
|
#end |
| 950 |
|
|
|
| 951 |
|
|
|
| 952 |
|
|
//**************************************************** |
| 953 |
|
|
// DEFINE GBlh MACROS |
| 954 |
|
|
//**************************************************** |
| 955 |
|
|
|
| 956 |
|
|
#macro make_GBlh_bond (end_1x, end_1y, end_1z, end_2x, end_2y, end_2z) |
| 957 |
|
|
|
| 958 |
|
|
#local x1 = end_1x; |
| 959 |
|
|
#local y1 = end_1y; |
| 960 |
|
|
#local z1 = end_1z; |
| 961 |
|
|
#local x2 = end_2x; |
| 962 |
|
|
#local y2 = end_2y; |
| 963 |
|
|
#local z2 = end_2z; |
| 964 |
|
|
|
| 965 |
|
|
#if(ROTATE) |
| 966 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 967 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 968 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 969 |
|
|
|
| 970 |
|
|
#local x2_new = rotatePointX + A11 * (x2-rotatePointX) + A12 * (y2-rotatePointY) + A13 * (z2-rotatePointZ); |
| 971 |
|
|
#local y2_new = rotatePointY + A21 * (x2-rotatePointX) + A22 * (y2-rotatePointY) + A23 * (z2-rotatePointZ); |
| 972 |
|
|
#local z2_new = rotatePointZ + A31 * (x2-rotatePointX) + A32 * (y2-rotatePointY) + A33 * (z2-rotatePointZ); |
| 973 |
|
|
|
| 974 |
|
|
#else |
| 975 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 976 |
|
|
#local x2_new = x2; #local y2_new = y2; #local z2_new = z2; |
| 977 |
|
|
#end |
| 978 |
|
|
|
| 979 |
|
|
cylinder{ |
| 980 |
|
|
< x1_new, y1_new, z1_new >, |
| 981 |
|
|
< x2_new, y2_new, z2_new >, |
| 982 |
|
|
BOND_RADIUS |
| 983 |
|
|
texture{ |
| 984 |
|
|
pigment{ rgb < 1.000000, 0.078431, 0.576471 > } |
| 985 |
|
|
finish{ |
| 986 |
|
|
ambient .2 |
| 987 |
|
|
diffuse .6 |
| 988 |
|
|
specular 1 |
| 989 |
|
|
roughness .001 |
| 990 |
|
|
metallic |
| 991 |
|
|
} |
| 992 |
|
|
} |
| 993 |
|
|
} |
| 994 |
|
|
#end |
| 995 |
|
|
#macro make_GBlh_atom (center_x, center_y, center_z) |
| 996 |
|
|
|
| 997 |
|
|
#local x1 = center_x; |
| 998 |
|
|
#local y1 = center_y; |
| 999 |
|
|
#local z1 = center_z; |
| 1000 |
|
|
|
| 1001 |
|
|
#if(ROTATE) |
| 1002 |
|
|
|
| 1003 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 1004 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 1005 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 1006 |
|
|
|
| 1007 |
|
|
#else |
| 1008 |
|
|
|
| 1009 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 1010 |
|
|
#end |
| 1011 |
|
|
|
| 1012 |
|
|
sphere{ |
| 1013 |
|
|
< x1_new, y1_new, z1_new >, |
| 1014 |
|
|
ATOM_SPHERE_FACTOR * 10.000000 |
| 1015 |
|
|
texture{ |
| 1016 |
|
|
pigment{ rgb < 1.000000, 0.078431, 0.576471 > } |
| 1017 |
|
|
finish{ |
| 1018 |
|
|
ambient .2 |
| 1019 |
|
|
diffuse .6 |
| 1020 |
|
|
specular 1 |
| 1021 |
|
|
roughness .001 |
| 1022 |
|
|
metallic |
| 1023 |
|
|
} |
| 1024 |
|
|
} |
| 1025 |
|
|
} |
| 1026 |
|
|
#end |
| 1027 |
|
|
#macro make_GBlh_ellipse (center_x, center_y, center_z, ecc, u_x, u_y, u_z) |
| 1028 |
|
|
|
| 1029 |
|
|
#local x1 = center_x; |
| 1030 |
|
|
#local y1 = center_y; |
| 1031 |
|
|
#local z1 = center_z; |
| 1032 |
|
|
#local x2 = u_x; |
| 1033 |
|
|
#local y2 = u_y; |
| 1034 |
|
|
#local z2 = u_z; |
| 1035 |
|
|
|
| 1036 |
|
|
#if(ROTATE) |
| 1037 |
|
|
|
| 1038 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 1039 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 1040 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 1041 |
|
|
|
| 1042 |
|
|
#local x2_new = rotatePointX + A11 * (x2-rotatePointX) + A12 * (y2-rotatePointY) + A13 * (z2-rotatePointZ); |
| 1043 |
|
|
#local y2_new = rotatePointY + A21 * (x2-rotatePointX) + A22 * (y2-rotatePointY) + A23 * (z2-rotatePointZ); |
| 1044 |
|
|
#local z2_new = rotatePointZ + A31 * (x2-rotatePointX) + A32 * (y2-rotatePointY) + A33 * (z2-rotatePointZ); |
| 1045 |
|
|
|
| 1046 |
|
|
#else |
| 1047 |
|
|
|
| 1048 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 1049 |
|
|
#local x2_new = x2; #local y2_new = y2; #local z2_new = z2; |
| 1050 |
|
|
#end |
| 1051 |
|
|
|
| 1052 |
|
|
#local myUlen = sqrt(x2_new*x2_new + y2_new*y2_new + z2_new*z2_new); |
| 1053 |
|
|
#local uux = x2_new / myUlen; |
| 1054 |
|
|
#local uuy = y2_new / myUlen; |
| 1055 |
|
|
#local uuz = z2_new / myUlen; |
| 1056 |
|
|
#local myTheta = degrees(acos(uuz)); |
| 1057 |
|
|
#local myPsi = -degrees(atan(uux/uuy)); |
| 1058 |
|
|
#local myScale = ATOM_SPHERE_FACTOR * 10.000000; |
| 1059 |
|
|
|
| 1060 |
|
|
sphere{ |
| 1061 |
|
|
< 0, 0, 0 >, 1 |
| 1062 |
|
|
texture{ |
| 1063 |
|
|
pigment{ |
| 1064 |
|
|
average |
| 1065 |
|
|
pigment_map{ |
| 1066 |
|
|
[1.0 grad1] |
| 1067 |
|
|
[1.0 grad2] |
| 1068 |
|
|
[1.0 grad3] |
| 1069 |
|
|
[5.0 gradz] |
| 1070 |
|
|
} |
| 1071 |
|
|
} |
| 1072 |
|
|
finish{ |
| 1073 |
|
|
ambient .2 |
| 1074 |
|
|
diffuse .6 |
| 1075 |
|
|
specular 1 |
| 1076 |
|
|
roughness .001 |
| 1077 |
|
|
metallic |
| 1078 |
|
|
} |
| 1079 |
|
|
} |
| 1080 |
|
|
scale<myScale,myScale,ecc*myScale> |
| 1081 |
|
|
rotate<myTheta,0,myPsi> |
| 1082 |
|
|
translate< x1_new, y1_new, z1_new> |
| 1083 |
|
|
} |
| 1084 |
|
|
#end |
| 1085 |
|
|
#macro make_GBlh_shaded_ellipse (center_x, center_y, center_z, ecc, u_x, u_y, u_z) |
| 1086 |
|
|
|
| 1087 |
|
|
#local x1 = center_x; |
| 1088 |
|
|
#local y1 = center_y; |
| 1089 |
|
|
#local z1 = center_z; |
| 1090 |
|
|
#local x2 = u_x; |
| 1091 |
|
|
#local y2 = u_y; |
| 1092 |
|
|
#local z2 = u_z; |
| 1093 |
|
|
|
| 1094 |
|
|
#if(ROTATE) |
| 1095 |
|
|
|
| 1096 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 1097 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 1098 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 1099 |
|
|
|
| 1100 |
|
|
#local x2_new = rotatePointX + A11 * (x2-rotatePointX) + A12 * (y2-rotatePointY) + A13 * (z2-rotatePointZ); |
| 1101 |
|
|
#local y2_new = rotatePointY + A21 * (x2-rotatePointX) + A22 * (y2-rotatePointY) + A23 * (z2-rotatePointZ); |
| 1102 |
|
|
#local z2_new = rotatePointZ + A31 * (x2-rotatePointX) + A32 * (y2-rotatePointY) + A33 * (z2-rotatePointZ); |
| 1103 |
|
|
|
| 1104 |
|
|
#else |
| 1105 |
|
|
|
| 1106 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 1107 |
|
|
#local x2_new = x2; #local y2_new = y2; #local z2_new = z2; |
| 1108 |
|
|
#end |
| 1109 |
|
|
|
| 1110 |
|
|
#local myUlen = sqrt(x2_new*x2_new + y2_new*y2_new + z2_new*z2_new); |
| 1111 |
|
|
#local uux = x2_new / myUlen; |
| 1112 |
|
|
#local uuy = y2_new / myUlen; |
| 1113 |
|
|
#local uuz = z2_new / myUlen; |
| 1114 |
|
|
|
| 1115 |
|
|
#local myTheta = degrees(acos(uuz)); |
| 1116 |
|
|
#local myPsi = -degrees(atan(uux/uuy)); |
| 1117 |
|
|
#local myScale = ATOM_SPHERE_FACTOR * 19.2000000; |
| 1118 |
|
|
|
| 1119 |
|
|
sphere{ |
| 1120 |
|
|
< 0, 0, 0 >, 1 |
| 1121 |
|
|
texture{ |
| 1122 |
|
|
pigment{ |
| 1123 |
|
|
/* |
| 1124 |
|
|
function {fnz(x,y,z)} |
| 1125 |
|
|
color_map { |
| 1126 |
|
|
[0.0 rgb<0.3,0.3,1.0> ] |
| 1127 |
|
|
[1.0 rgb<0.75,0.75,0.3> ] |
| 1128 |
|
|
} |
| 1129 |
|
|
*/ |
| 1130 |
|
|
function {fn2(x,y,z)} |
| 1131 |
|
|
color_map { |
| 1132 |
|
|
[0.0 rgb<0.3,0.3,0.3>] |
| 1133 |
|
|
[0.66 rgb<0.3,0.3,1.0>] |
| 1134 |
|
|
[1.0 rgb <0.75,0.75,0.3>] |
| 1135 |
|
|
} |
| 1136 |
|
|
/* average |
| 1137 |
|
|
pigment_map{ |
| 1138 |
|
|
[1.0 grad1] |
| 1139 |
|
|
[1.0 grad2] |
| 1140 |
|
|
[1.0 grad3] |
| 1141 |
|
|
[5.0 gradz] |
| 1142 |
|
|
} |
| 1143 |
|
|
*/ |
| 1144 |
|
|
} |
| 1145 |
|
|
finish{ |
| 1146 |
|
|
ambient .2 |
| 1147 |
|
|
diffuse .6 |
| 1148 |
|
|
specular 1 |
| 1149 |
|
|
roughness .001 |
| 1150 |
|
|
metallic |
| 1151 |
|
|
} |
| 1152 |
|
|
} |
| 1153 |
|
|
scale<myScale,myScale,ecc*myScale> |
| 1154 |
|
|
rotate<myTheta,0,myPsi> |
| 1155 |
|
|
translate< x1_new, y1_new, z1_new> |
| 1156 |
|
|
} |
| 1157 |
|
|
#end |
| 1158 |
|
|
#macro make_GBlh_vector (center_x, center_y, center_z, ux, uy, uz) |
| 1159 |
|
|
|
| 1160 |
|
|
#local vx = VECTOR_SCALE * ux; |
| 1161 |
|
|
#local vy = VECTOR_SCALE * uy; |
| 1162 |
|
|
#local vz = VECTOR_SCALE * uz; |
| 1163 |
|
|
#local x1 = center_x - 0.5 * vx; |
| 1164 |
|
|
#local y1 = center_y - 0.5 * vy; |
| 1165 |
|
|
#local z1 = center_z - 0.5 * vz; |
| 1166 |
|
|
#local x2 = center_x + 0.5 * vx; |
| 1167 |
|
|
#local y2 = center_y + 0.5 * vy; |
| 1168 |
|
|
#local z2 = center_z + 0.5 * vz; |
| 1169 |
|
|
#local v2 = vx*vx + vy*vy + vz*vz; |
| 1170 |
|
|
#local vl = sqrt(v2); |
| 1171 |
|
|
#local x3 = x1 + vx * (1.0 - CONE_FRACTION); |
| 1172 |
|
|
#local y3 = y1 + vy * (1.0 - CONE_FRACTION); |
| 1173 |
|
|
#local z3 = z1 + vz * (1.0 - CONE_FRACTION); |
| 1174 |
|
|
|
| 1175 |
|
|
#if(ROTATE) |
| 1176 |
|
|
#local x1_new = rotatePointX + A11 * (x1-rotatePointX) + A12 * (y1-rotatePointY) + A13 * (z1-rotatePointZ); |
| 1177 |
|
|
#local y1_new = rotatePointY + A21 * (x1-rotatePointX) + A22 * (y1-rotatePointY) + A23 * (z1-rotatePointZ); |
| 1178 |
|
|
#local z1_new = rotatePointZ + A31 * (x1-rotatePointX) + A32 * (y1-rotatePointY) + A33 * (z1-rotatePointZ); |
| 1179 |
|
|
|
| 1180 |
|
|
#local x2_new = rotatePointX + A11 * (x2-rotatePointX) + A12 * (y2-rotatePointY) + A13 * (z2-rotatePointZ); |
| 1181 |
|
|
#local y2_new = rotatePointY + A21 * (x2-rotatePointX) + A22 * (y2-rotatePointY) + A23 * (z2-rotatePointZ); |
| 1182 |
|
|
#local z2_new = rotatePointZ + A31 * (x2-rotatePointX) + A32 * (y2-rotatePointY) + A33 * (z2-rotatePointZ); |
| 1183 |
|
|
|
| 1184 |
|
|
#local x3_new = rotatePointX + A11 * (x3-rotatePointX) + A12 * (y3-rotatePointY) + A13 * (z3-rotatePointZ); |
| 1185 |
|
|
#local y3_new = rotatePointY + A21 * (x3-rotatePointX) + A22 * (y3-rotatePointY) + A23 * (z3-rotatePointZ); |
| 1186 |
|
|
#local z3_new = rotatePointZ + A31 * (x3-rotatePointX) + A32 * (y3-rotatePointY) + A33 * (z3-rotatePointZ); |
| 1187 |
|
|
|
| 1188 |
|
|
#else |
| 1189 |
|
|
#local x1_new = x1; #local y1_new = y1; #local z1_new = z1; |
| 1190 |
|
|
#local x2_new = x2; #local y2_new = y2; #local z2_new = z2; |
| 1191 |
|
|
#local x3_new = x3; #local y3_new = y3; #local z3_new = z3; |
| 1192 |
|
|
#end |
| 1193 |
|
|
|
| 1194 |
|
|
cylinder{ |
| 1195 |
|
|
< x1_new, y1_new, z1_new >, |
| 1196 |
|
|
< x3_new, y3_new, z3_new >, |
| 1197 |
|
|
STICK_RADIUS |
| 1198 |
|
|
texture{ |
| 1199 |
|
|
pigment{ rgb < 1.000000, 0.078431, 0.576471 > } |
| 1200 |
|
|
finish{ |
| 1201 |
|
|
ambient .2 |
| 1202 |
|
|
diffuse .6 |
| 1203 |
|
|
specular 1 |
| 1204 |
|
|
roughness .001 |
| 1205 |
|
|
metallic |
| 1206 |
|
|
} |
| 1207 |
|
|
} |
| 1208 |
|
|
} |
| 1209 |
|
|
cone{ |
| 1210 |
|
|
< x2_new, y2_new, z2_new >, 0.0 |
| 1211 |
|
|
< x3_new, y3_new, z3_new >, CONE_RADIUS |
| 1212 |
|
|
texture{ |
| 1213 |
|
|
pigment{ rgb < 1.000000, 0.078431, 0.576471 > } |
| 1214 |
|
|
finish{ |
| 1215 |
|
|
ambient .2 |
| 1216 |
|
|
diffuse .6 |
| 1217 |
|
|
specular 1 |
| 1218 |
|
|
roughness .001 |
| 1219 |
|
|
metallic |
| 1220 |
|
|
} |
| 1221 |
|
|
} |
| 1222 |
|
|
} |
| 1223 |
|
|
#end |
| 1224 |
|
|
|
| 1225 |
|
|
|
