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root/group/trunk/OOPSE/libmdtools/Verlet.cpp
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Comparing trunk/OOPSE/libmdtools/Verlet.cpp (file contents):
Revision 423 by mmeineke, Thu Mar 27 20:12:15 2003 UTC vs.
Revision 466 by gezelter, Mon Apr 7 14:30:36 2003 UTC

# Line 7 | Line 7
7   #include "SimInfo.hpp"
8   #include "Thermo.hpp"
9   #include "ReadWrite.hpp"
10 + #include "ExtendedSystem.hpp"
11  
12   extern "C"{
13    
# Line 29 | Line 30 | extern "C"{
30   }
31  
32    
33 < Verlet::Verlet( SimInfo &info, ForceFields* the_ff ){
33 > Verlet::Verlet( SimInfo &info, ForceFields* the_ff, ExtendedSystem* the_es ){
34    
35    // get what information we need from the SimInfo object
36  
37    entry_plug = &info;
38    myFF = the_ff;
39 <
39 >  myES = the_es;
40    
41    c_natoms = info.n_atoms;
42    c_atoms = info.atoms;
# Line 74 | Line 75 | Verlet::Verlet( SimInfo &info, ForceFields* the_ff ){
75    SRI** theArray;
76    for(int i = 0; i < nMols; i++){
77      
78 <    theArray = molecules[i].getMyBonds();
79 <    for(int j=0; j<molecules[i].getNbonds(); j++){
78 >    theArray = (SRI**) molecules[i].getMyBonds();
79 >    for(int j=0; j<molecules[i].getNBonds(); j++){
80        
81        constrained = theArray[j]->is_constrained();
82        
# Line 91 | Line 92 | Verlet::Verlet( SimInfo &info, ForceFields* the_ff ){
92        }
93      }
94  
95 <    theArray = molecules[i].getMyBends();
96 <    for(int j=0; j<molecules[i].getNbends(); j++){
95 >    theArray = (SRI**) molecules[i].getMyBends();
96 >    for(int j=0; j<molecules[i].getNBends(); j++){
97        
98        constrained = theArray[j]->is_constrained();
99        
# Line 108 | Line 109 | Verlet::Verlet( SimInfo &info, ForceFields* the_ff ){
109        }
110      }
111  
112 <    theArray = molecules[i].getMyTorsions();
113 <    for(int j=0; j<molecules[i].getNtorsions(); j++){
112 >    theArray = (SRI**) molecules[i].getMyTorsions();
113 >    for(int j=0; j<molecules[i].getNTorsions(); j++){
114        
115        constrained = theArray[j]->is_constrained();
116        

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