forked from lijiext/lammps
add write_data() support to remaining improper styles.
with this commit, write_data() support should be complete.
This commit is contained in:
parent
c7edc6636a
commit
64b08d3ca8
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@ -312,3 +312,13 @@ void ImproperCossq::read_restart(FILE *fp)
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for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to data file
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------------------------------------------------------------------------- */
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void ImproperCossq::write_data(FILE *fp)
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{
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for (int i = 1; i <= atom->nimpropertypes; i++)
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fprintf(fp,"%d %g %g\n",i,k[i],chi[i]/MY_PI*180.0);
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}
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@ -33,6 +33,7 @@ class ImproperCossq : public Improper {
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void coeff(int, char **);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_data(FILE *);
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protected:
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double *k, *chi;
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@ -223,7 +223,6 @@ void ImproperDistance::coeff(int narg, char **arg)
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int count = 0;
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for (int i = ilo; i <= ihi; i++) {
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k[i] = k_one;
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//chi[i] = chi_one/180.0 * PI;
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chi[i] = chi_one;
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setflag[i] = 1;
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count++;
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@ -259,3 +258,13 @@ void ImproperDistance::read_restart(FILE *fp)
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for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to data file
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------------------------------------------------------------------------- */
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void ImproperDistance::write_data(FILE *fp)
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{
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for (int i = 1; i <= atom->nimpropertypes; i++)
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fprintf(fp,"%d %g %g\n",i,k[i],chi[i]);
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}
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@ -33,6 +33,7 @@ class ImproperDistance : public Improper {
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void coeff(int, char **);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_data(FILE *);
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private:
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double *k,*chi;
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@ -343,3 +343,13 @@ void ImproperFourier::read_restart(FILE *fp)
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for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to data file
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------------------------------------------------------------------------- */
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void ImproperFourier::write_data(FILE *fp)
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{
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for (int i = 1; i <= atom->nimpropertypes; i++)
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fprintf(fp,"%d %g %g %g %g %d\n",i,k[i],C0[i],C1[i],C2[i],all[i]);
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}
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@ -33,6 +33,7 @@ class ImproperFourier : public Improper {
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void coeff(int, char **);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_data(FILE *);
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protected:
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double *k, *C0, *C1, *C2;
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@ -337,3 +337,13 @@ void ImproperRing::read_restart(FILE *fp)
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for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to data file
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------------------------------------------------------------------------- */
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void ImproperRing::write_data(FILE *fp)
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{
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for (int i = 1; i <= atom->nimpropertypes; i++)
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fprintf(fp,"%d %g %g\n",i,k[i],acos(chi[i])/MY_PI*180.0);
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}
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@ -33,6 +33,7 @@ class ImproperRing : public Improper {
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void coeff(int, char **);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_data(FILE *);
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protected:
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double *k,*chi;
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