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#define _FILE_OFFSET_BITS 64 |
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#include <stdio.h> |
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#include <stdlib.h> |
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#include "params.h" |
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#include "tcProps.h" |
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#include "readWrite.h" |
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int main( int argC, char *argV[] ){ |
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// list of 'a priori' constants |
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const int nLipAtoms = 19; |
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const int nBonds = 18; |
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const int nLipids = NLIPIDS; |
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const int nSSD = NSSD; |
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const int nAtoms = nLipAtoms * nLipids + nSSD; |
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// different needed variables |
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struct atomCoord atoms[nAtoms]; |
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int i,j,k; |
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char* inName; |
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int nFrames; |
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// system initialization |
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isScanned = 0; |
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// initialize the arrays |
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for(i=0;i<nLipids;i++){ |
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atoms[nLipAtoms*i+0].type = HEAD; |
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atoms[nLipAtoms*i+0].u[0] = 0.0; |
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atoms[nLipAtoms*i+0].u[1] = 0.0; |
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atoms[nLipAtoms*i+0].u[2] = 1.0; |
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atoms[nLipAtoms*i+1].type = CH2; |
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atoms[nLipAtoms*i+2].type = CH; |
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atoms[nLipAtoms*i+3].type = CH2; |
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atoms[nLipAtoms*i+4].type = CH2; |
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atoms[nLipAtoms*i+5].type = CH2; |
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atoms[nLipAtoms*i+6].type = CH2; |
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atoms[nLipAtoms*i+7].type = CH2; |
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atoms[nLipAtoms*i+8].type = CH2; |
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atoms[nLipAtoms*i+9].type = CH2; |
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atoms[nLipAtoms*i+10].type = CH3; |
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atoms[nLipAtoms*i+11].type = CH2; |
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atoms[nLipAtoms*i+12].type = CH2; |
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atoms[nLipAtoms*i+13].type = CH2; |
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atoms[nLipAtoms*i+14].type = CH2; |
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atoms[nLipAtoms*i+15].type = CH2; |
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atoms[nLipAtoms*i+16].type = CH2; |
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atoms[nLipAtoms*i+17].type = CH2; |
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atoms[nLipAtoms*i+18].type = CH3; |
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} |
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for(i=(nLipAtoms*nLipids);i<nAtoms;i++){ |
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atoms[i].type = SSD; |
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atoms[i].u[0] = 0.0; |
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atoms[i].u[1] = 0.0; |
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atoms[i].u[2] = 1.0; |
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} |
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// read and set the frames |
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nFrames = setFrames( inName ); |
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