Commit eb63ce23 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3023 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent efea2a18

src/ASPHERE/pair_gayberne.cpp

+13 −13
Original line number Diff line number Diff line
@@ -259,10 +259,10 @@ void PairGayBerne::settings(int narg, char **arg) 
{

  if (narg != 4) error->all("Illegal pair_style command");



  gamma = atof(arg[0]);

  upsilon = atof(arg[1])/2.0;

  mu = atof(arg[2]);

  cut_global = atof(arg[3]);

  gamma = force->numeric(arg[0]);

  upsilon = force->numeric(arg[1])/2.0;

  mu = force->numeric(arg[2]);

  cut_global = force->numeric(arg[3]);

  

  // reset cutoffs that have been explicitly set
@@ -288,17 +288,17 @@ void PairGayBerne::coeff(int narg, char **arg) 
  force->bounds(arg[0],atom->ntypes,ilo,ihi);

  force->bounds(arg[1],atom->ntypes,jlo,jhi);



  double epsilon_one = atof(arg[2]);

  double sigma_one = atof(arg[3]);

  double eia_one = atof(arg[4]);

  double eib_one = atof(arg[5]);

  double eic_one = atof(arg[6]);

  double eja_one = atof(arg[7]);

  double ejb_one = atof(arg[8]);

  double ejc_one = atof(arg[9]);

  double epsilon_one = force->numeric(arg[2]);

  double sigma_one = force->numeric(arg[3]);

  double eia_one = force->numeric(arg[4]);

  double eib_one = force->numeric(arg[5]);

  double eic_one = force->numeric(arg[6]);

  double eja_one = force->numeric(arg[7]);

  double ejb_one = force->numeric(arg[8]);

  double ejc_one = force->numeric(arg[9]);

  

  double cut_one = cut_global;

  if (narg == 11) cut_one = atof(arg[10]);

  if (narg == 11) cut_one = force->numeric(arg[10]);



  int count = 0;

  for (int i = ilo; i <= ihi; i++) {

src/ASPHERE/pair_resquared.cpp

+10 −10
Original line number Diff line number Diff line
@@ -251,7 +251,7 @@ void PairRESquared::settings(int narg, char **arg) 
{

  if (narg != 1) error->all("Illegal pair_style command");



  cut_global = atof(arg[0]);

  cut_global = force->numeric(arg[0]);

  

  // reset cutoffs that have been explicitly set
@@ -277,17 +277,17 @@ void PairRESquared::coeff(int narg, char **arg) 
  force->bounds(arg[0],atom->ntypes,ilo,ihi);

  force->bounds(arg[1],atom->ntypes,jlo,jhi);



  double epsilon_one = atof(arg[2]);

  double sigma_one = atof(arg[3]);

  double eia_one = atof(arg[4]);

  double eib_one = atof(arg[5]);

  double eic_one = atof(arg[6]);

  double eja_one = atof(arg[7]);

  double ejb_one = atof(arg[8]);

  double ejc_one = atof(arg[9]);

  double epsilon_one = force->numeric(arg[2]);

  double sigma_one = force->numeric(arg[3]);

  double eia_one = force->numeric(arg[4]);

  double eib_one = force->numeric(arg[5]);

  double eic_one = force->numeric(arg[6]);

  double eja_one = force->numeric(arg[7]);

  double ejb_one = force->numeric(arg[8]);

  double ejc_one = force->numeric(arg[9]);

  

  double cut_one = cut_global;

  if (narg == 11) cut_one = atof(arg[10]);

  if (narg == 11) cut_one = force->numeric(arg[10]);



  int count = 0;

  for (int i = ilo; i <= ihi; i++) {

src/CLASS2/angle_class2.cpp

+11 −11
Original line number Diff line number Diff line
@@ -278,10 +278,10 @@ void AngleClass2::coeff(int which, int narg, char **arg) 
  if (which == 0) {

    if (narg != 5) error->all("Incorrect args for angle coefficients");



    double theta0_one = atof(arg[1]);

    double k2_one = atof(arg[2]);

    double k3_one = atof(arg[3]);

    double k4_one = atof(arg[4]);

    double theta0_one = force->numeric(arg[1]);

    double k2_one = force->numeric(arg[2]);

    double k3_one = force->numeric(arg[3]);

    double k4_one = force->numeric(arg[4]);

    

    // convert theta0 from degrees to radians
@@ -298,9 +298,9 @@ void AngleClass2::coeff(int which, int narg, char **arg) 
  if (which == 1) {

    if (narg != 4) error->all("Incorrect args for angle coefficients");



    double bb_k_one = atof(arg[1]);

    double bb_r1_one = atof(arg[2]);

    double bb_r2_one = atof(arg[3]);

    double bb_k_one = force->numeric(arg[1]);

    double bb_r1_one = force->numeric(arg[2]);

    double bb_r2_one = force->numeric(arg[3]);

    

    for (int i = ilo; i <= ihi; i++) {

      bb_k[i] = bb_k_one;
@@ -314,10 +314,10 @@ void AngleClass2::coeff(int which, int narg, char **arg) 
  if (which == 2) {

    if (narg != 5) error->all("Incorrect args for angle coefficients");



    double ba_k1_one = atof(arg[1]);

    double ba_k2_one = atof(arg[2]);

    double ba_r1_one = atof(arg[3]);

    double ba_r2_one = atof(arg[4]);

    double ba_k1_one = force->numeric(arg[1]);

    double ba_k2_one = force->numeric(arg[2]);

    double ba_r1_one = force->numeric(arg[3]);

    double ba_r2_one = force->numeric(arg[4]);

    

    for (int i = ilo; i <= ihi; i++) {

      ba_k1[i] = ba_k1_one;

src/CLASS2/bond_class2.cpp

+4 −4
Original line number Diff line number Diff line
@@ -135,10 +135,10 @@ void BondClass2::coeff(int narg, char **arg) 
  int ilo,ihi;

  force->bounds(arg[0],atom->nbondtypes,ilo,ihi);



  double r0_one = atof(arg[1]);

  double k2_one = atof(arg[2]);

  double k3_one = atof(arg[3]);

  double k4_one = atof(arg[4]);

  double r0_one = force->numeric(arg[1]);

  double k2_one = force->numeric(arg[2]);

  double k3_one = force->numeric(arg[3]);

  double k4_one = force->numeric(arg[4]);



  int count = 0;

  for (int i = ilo; i <= ihi; i++) {

src/CLASS2/dihedral_class2.cpp

+32 −32
Original line number Diff line number Diff line
@@ -666,12 +666,12 @@ void DihedralClass2::coeff(int which, int narg, char **arg) 
  if (which == 0) {

    if (narg != 7) error->all("Incorrect args for dihedral coefficients");



    double k1_one = atof(arg[1]);

    double phi1_one = atof(arg[2]);

    double k2_one = atof(arg[3]);

    double phi2_one = atof(arg[4]);

    double k3_one = atof(arg[5]);

    double phi3_one = atof(arg[6]);

    double k1_one = force->numeric(arg[1]);

    double phi1_one = force->numeric(arg[2]);

    double k2_one = force->numeric(arg[3]);

    double phi2_one = force->numeric(arg[4]);

    double k3_one = force->numeric(arg[5]);

    double phi3_one = force->numeric(arg[6]);

    

    // convert phi's from degrees to radians
@@ -690,10 +690,10 @@ void DihedralClass2::coeff(int which, int narg, char **arg) 
  if (which == 1) {

    if (narg != 5) error->all("Incorrect args for dihedral coefficients");



    double f1_one = atof(arg[1]);

    double f2_one = atof(arg[2]);

    double f3_one = atof(arg[3]);

    double r0_one = atof(arg[4]);

    double f1_one = force->numeric(arg[1]);

    double f2_one = force->numeric(arg[2]);

    double f3_one = force->numeric(arg[3]);

    double r0_one = force->numeric(arg[4]);

    

    for (int i = ilo; i <= ihi; i++) {

      mbt_f1[i] = f1_one;
@@ -708,14 +708,14 @@ void DihedralClass2::coeff(int which, int narg, char **arg) 
  if (which == 2) {

    if (narg != 9) error->all("Incorrect args for dihedral coefficients");



    double f1_1_one = atof(arg[1]);

    double f2_1_one = atof(arg[2]);

    double f3_1_one = atof(arg[3]);

    double f1_2_one = atof(arg[4]);

    double f2_2_one = atof(arg[5]);

    double f3_2_one = atof(arg[6]);

    double r0_1_one = atof(arg[7]);

    double r0_2_one = atof(arg[8]);

    double f1_1_one = force->numeric(arg[1]);

    double f2_1_one = force->numeric(arg[2]);

    double f3_1_one = force->numeric(arg[3]);

    double f1_2_one = force->numeric(arg[4]);

    double f2_2_one = force->numeric(arg[5]);

    double f3_2_one = force->numeric(arg[6]);

    double r0_1_one = force->numeric(arg[7]);

    double r0_2_one = force->numeric(arg[8]);

    

    for (int i = ilo; i <= ihi; i++) {

      ebt_f1_1[i] = f1_1_one;
@@ -734,14 +734,14 @@ void DihedralClass2::coeff(int which, int narg, char **arg) 
  if (which == 3) {

    if (narg != 9) error->all("Incorrect args for dihedral coefficients");



    double f1_1_one = atof(arg[1]);

    double f2_1_one = atof(arg[2]);

    double f3_1_one = atof(arg[3]);

    double f1_2_one = atof(arg[4]);

    double f2_2_one = atof(arg[5]);

    double f3_2_one = atof(arg[6]);

    double theta0_1_one = atof(arg[7]);

    double theta0_2_one = atof(arg[8]);

    double f1_1_one = force->numeric(arg[1]);

    double f2_1_one = force->numeric(arg[2]);

    double f3_1_one = force->numeric(arg[3]);

    double f1_2_one = force->numeric(arg[4]);

    double f2_2_one = force->numeric(arg[5]);

    double f3_2_one = force->numeric(arg[6]);

    double theta0_1_one = force->numeric(arg[7]);

    double theta0_2_one = force->numeric(arg[8]);



    // convert theta0's from degrees to radians
@@ -762,9 +762,9 @@ void DihedralClass2::coeff(int which, int narg, char **arg) 
  if (which == 4) {

    if (narg != 4) error->all("Incorrect args for dihedral coefficients");



    double k_one = atof(arg[1]);

    double theta0_1_one = atof(arg[2]);

    double theta0_2_one = atof(arg[3]);

    double k_one = force->numeric(arg[1]);

    double theta0_1_one = force->numeric(arg[2]);

    double theta0_2_one = force->numeric(arg[3]);



    // convert theta0's from degrees to radians
@@ -780,9 +780,9 @@ void DihedralClass2::coeff(int which, int narg, char **arg) 
  if (which == 5) {

    if (narg != 4) error->all("Incorrect args for dihedral coefficients");



    double k_one = atof(arg[1]);

    double r10_one = atof(arg[2]);

    double r30_one = atof(arg[3]);

    double k_one = force->numeric(arg[1]);

    double r10_one = force->numeric(arg[2]);

    double r30_one = force->numeric(arg[3]);

    

    for (int i = ilo; i <= ihi; i++) {

      bb13t_k[i] = k_one;

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