Lines Matching refs:sidechain_charge
1143 int sidechain_charge = 0; in CheckProtonation() local
1146 sidechain_charge = (pstate[n2] & PSTATE_CHARGE_mask); in CheckProtonation()
1147 if (pstate[n2] & PSTATE_SIGN_NEGATIVE) sidechain_charge = -sidechain_charge; in CheckProtonation()
1169 sidechain_charge -= 1; in CheckProtonation()
1210 sidechain_charge += 1; in CheckProtonation()
1259 switch (sidechain_charge) in CheckProtonation()
1265 …msg << "bad charge : " << sidechain_charge << " is out of valid range for residue D (" << n1 << "/… in CheckProtonation()
1306 switch (sidechain_charge) in CheckProtonation()
1312 …msg << "bad charge : " << sidechain_charge << " is out of valid range for residue C (" << n1 << "/… in CheckProtonation()
1351 switch (sidechain_charge) in CheckProtonation()
1357 …msg << "bad charge : " << sidechain_charge << " is out of valid range for residue E (" << n1 << "/… in CheckProtonation()
1406 switch (sidechain_charge) in CheckProtonation()
1412 …msg << "bad charge : " << sidechain_charge << " is out of valid range for residue H (" << n1 << "/… in CheckProtonation()
1468 switch (sidechain_charge) in CheckProtonation()
1474 …msg << "bad charge : " << sidechain_charge << " is out of valid range for residue K (" << n1 << "/… in CheckProtonation()