65 |
|
SRI** theArray; |
66 |
|
for(int i = 0; i < nMols; i++){ |
67 |
|
|
68 |
< |
theArray = molecules[i].getMyBonds(); |
69 |
< |
for(int j=0; j<molecules[i].getNbonds(); j++){ |
68 |
> |
theArray = (SRI**) molecules[i].getMyBonds(); |
69 |
> |
for(int j=0; j<molecules[i].getNBonds(); j++){ |
70 |
|
|
71 |
|
constrained = theArray[j]->is_constrained(); |
72 |
|
|
73 |
|
if(constrained){ |
74 |
|
|
75 |
|
dummy_plug = theArray[j]->get_constraint(); |
76 |
< |
temp_con[c_n_constrained].set_a( dummy_plug->get_a() ); |
77 |
< |
temp_con[c_n_constrained].set_b( dummy_plug->get_b() ); |
78 |
< |
temp_con[c_n_constrained].set_dsqr( dummy_plug->get_dsqr() ); |
76 |
> |
temp_con[n_constrained].set_a( dummy_plug->get_a() ); |
77 |
> |
temp_con[n_constrained].set_b( dummy_plug->get_b() ); |
78 |
> |
temp_con[n_constrained].set_dsqr( dummy_plug->get_dsqr() ); |
79 |
|
|
80 |
< |
c_n_constrained++; |
80 |
> |
n_constrained++; |
81 |
|
constrained = 0; |
82 |
|
} |
83 |
|
} |
84 |
|
|
85 |
< |
theArray = molecules[i].getMyBends(); |
86 |
< |
for(int j=0; j<molecules[i].getNbends(); j++){ |
85 |
> |
theArray = (SRI**) molecules[i].getMyBends(); |
86 |
> |
for(int j=0; j<molecules[i].getNBends(); j++){ |
87 |
|
|
88 |
|
constrained = theArray[j]->is_constrained(); |
89 |
|
|
90 |
|
if(constrained){ |
91 |
|
|
92 |
|
dummy_plug = theArray[j]->get_constraint(); |
93 |
< |
temp_con[c_n_constrained].set_a( dummy_plug->get_a() ); |
94 |
< |
temp_con[c_n_constrained].set_b( dummy_plug->get_b() ); |
95 |
< |
temp_con[c_n_constrained].set_dsqr( dummy_plug->get_dsqr() ); |
93 |
> |
temp_con[n_constrained].set_a( dummy_plug->get_a() ); |
94 |
> |
temp_con[n_constrained].set_b( dummy_plug->get_b() ); |
95 |
> |
temp_con[n_constrained].set_dsqr( dummy_plug->get_dsqr() ); |
96 |
|
|
97 |
< |
c_n_constrained++; |
97 |
> |
n_constrained++; |
98 |
|
constrained = 0; |
99 |
|
} |
100 |
|
} |
101 |
|
|
102 |
< |
theArray = molecules[i].getMyTorsions(); |
103 |
< |
for(int j=0; j<molecules[i].getNtorsions(); j++){ |
102 |
> |
theArray = (SRI**) molecules[i].getMyTorsions(); |
103 |
> |
for(int j=0; j<molecules[i].getNTorsions(); j++){ |
104 |
|
|
105 |
|
constrained = theArray[j]->is_constrained(); |
106 |
|
|
107 |
|
if(constrained){ |
108 |
|
|
109 |
|
dummy_plug = theArray[j]->get_constraint(); |
110 |
< |
temp_con[c_n_constrained].set_a( dummy_plug->get_a() ); |
111 |
< |
temp_con[c_n_constrained].set_b( dummy_plug->get_b() ); |
112 |
< |
temp_con[c_n_constrained].set_dsqr( dummy_plug->get_dsqr() ); |
110 |
> |
temp_con[n_constrained].set_a( dummy_plug->get_a() ); |
111 |
> |
temp_con[n_constrained].set_b( dummy_plug->get_b() ); |
112 |
> |
temp_con[n_constrained].set_dsqr( dummy_plug->get_dsqr() ); |
113 |
|
|
114 |
< |
c_n_constrained++; |
114 |
> |
n_constrained++; |
115 |
|
constrained = 0; |
116 |
|
} |
117 |
|
} |