Commit 93199dc1 authored by Leonardo Solis's avatar Leonardo Solis

correction torsion-tsri

parent 87affbaf
This diff is collapsed.
......@@ -755,13 +755,14 @@ int get_liganddata(const char* ligfilename, Liganddata* myligand, const double A
myligand->atom_rigid_structures [atom_counter] = current_rigid_struct_id; //using the id of the current rigid structure
atom_counter++;
#if 0
// include last atom
if (atom_counter == myligand->num_of_atoms) {
for (i=0; i<branch_counter; i++) //for all branches found until now
if (branches [i][2] == 1) //if it is open, the atom has to be rotated
atom_rotbonds_temp [atom_counter][i] = 1; //modifying atom_rotbonds_temp
}
#endif
}
if (strcmp(tempstr, "BRANCH") == 0) //if new branch, stroing atom indexes into branches [][]
......@@ -792,7 +793,7 @@ int get_liganddata(const char* ligfilename, Liganddata* myligand, const double A
fscanf(fp, "%d", &(myligand->rotbonds [endbranch_counter][1])); //of endbranches
(myligand->rotbonds [endbranch_counter][0])--;
(myligand->rotbonds [endbranch_counter][1])--;
#if 0
// include last atom before ENDBRANCH
//if (atom_counter == myligand->num_of_atoms) {
for (i=0; i<branch_counter; i++) //for all branches found until now
......@@ -812,7 +813,7 @@ int get_liganddata(const char* ligfilename, Liganddata* myligand, const double A
}
*/
// ---------------------------
#endif
for (i=0; i<branch_counter; i++) //the branch have to be closed
if ((branches [i][0] == myligand->rotbonds [endbranch_counter][0]) &&
(branches [i][1] == myligand->rotbonds [endbranch_counter][1]))
......
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