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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{ |
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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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// 7 |
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cylinder{ |
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< pCx, pCy, pCz >, |
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< pGx, pGy, pGz >, |
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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 |
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 |
|
|
|