--- trunk/mdtools/md_code/Bend.cpp 2002/07/09 18:40:59 11 +++ trunk/mdtools/md_code/Bend.cpp 2002/10/11 15:09:09 134 @@ -24,9 +24,9 @@ void Bend::calc_forces(){ double comf2, comf3, comf4; double dcsidx, dcsidy, dcsidz, dcskdx, dcskdy, dcskdz; - double dcsjdx, dcsjdy, dcsjdz; + // double dcsjdx, dcsjdy, dcsjdz; double dadxi, dadyi, dadzi; - double dadxk, dadyk, dadzk, dadxj, dadyj, dadzj; + double dadxk, dadyk, dadzk;//, dadxj, dadyj, dadzj; double daxi, dayi, dazi, daxk, dayk, dazk, daxj, dayj, dazj; @@ -80,9 +80,9 @@ void Bend::calc_forces(){ dcskdy = dy*denom - comf3*gy; dcskdz = dz*denom - comf3*gz; - dcsjdx = -dcsidx - dcskdx; - dcsjdy = -dcsidy - dcskdy; - dcsjdz = -dcsidz - dcskdz; +// dcsjdx = -dcsidx - dcskdx; +// dcsjdy = -dcsidy - dcskdy; +// dcsjdz = -dcsidz - dcskdz; dadxi = -sinai*dcsidx; dadyi = -sinai*dcsidy; @@ -92,9 +92,9 @@ void Bend::calc_forces(){ dadyk = -sinai*dcskdy; dadzk = -sinai*dcskdz; - dadxj = -dadxi - dadxk; - dadyj = -dadyi - dadyk; - dadzj = -dadzi - dadzk; +// dadxj = -dadxi - dadxk; +// dadyj = -dadyi - dadyk; +// dadzj = -dadzi - dadzk; daxi = comf4*dadxi; dayi = comf4*dadyi;