diff --git a/compdist.C b/compdist.C deleted file mode 100644 index 6420e2d..0000000 --- a/compdist.C +++ /dev/null @@ -1,167 +0,0 @@ -/* Program written by Giovanni Pinamonti - PhD student at - Scuola Internazionale Superiori di Studi Avanzati, Trieste, Italy - begin june 11th 2013 */ - -#include -#include -#include -#include -#include -#include -#include - -#include "Matrix.h" //definition of the class CMatrix -#include "Structure3d.h" - -using namespace std; - - -void help_display(){ - cout<<"Help:"< input trajectory file (required) format .pdb"< number of frames (default = 10000)"< beads to consider (default = [ C1' C2 P ] )"< output file for fluctuations (DEFAULT = none)"< is a riboswitch? (do I need to take away the last res because it's an ADA?) (default=false)"<argc-1){cout<<"ERROR: empty parameter"<argc-1){cout<<"ERROR: empty parameter"< invalid parameter"< indexC2; - for (size_t i = 0; i < ref_struc.getSize(); ++i){ - if(ref_struc.getBead(i).getHet()) continue; - if ((ref_struc.getBead(i).getAtomType()=="C2") || - (ref_struc.getBead(i).getAtomType()=="C6")) - {is_C2[i]=1; indexC2.push_back(i);}// cout<<"eccolo: "< coords(indexC2.size()); - - dist_mean=d1t(n_beads); - d_sq_mean=d1t(n_beads); - - cout<<"PrincipalComp: reading trajectory..."< fluct; - int n_C2=0; - if(ribo) n_C2=indexC2.size()-2;//NB: -2 per escludere ADA del riboswitch, altrimenti -1 !! - else n_C2=indexC2.size()-1; - - for (size_t i = 0; i < n_C2; ++i){ - d_sq_mean[i]/=Nsteps; - dist_mean[i]/=Nsteps; - fluct.push_back(d_sq_mean[i]-(dist_mean[i]*dist_mean[i])); - } - /// +++ OPEN the OUTPUT file +++ - // if(out_has_name){ - ofstream fout; - fout.open(oname); - // ### qui calcolo le distanze e le printo ### - for (size_t i = 0; i < n_C2; ++i){ //NB: -2 per escludere ADA del riboswitch, altrimenti -1 !! - fout<<"X "<