first commit, Readme.html更新して、git管理することにした。

2023-05-26 20:13:05 +09:00
commit ce85e3907f
26 changed files with 158505 additions and 0 deletions
@@ -0,0 +1,69 @@
+#include "dump2analysis.h"
+
+double DT = 0.0;
+int TAU = -1;
+int TAU_SHIFT = 1;
+      
+double DR =  0.01;
+double RMAX = 20.005;
+double RMIN =  0.005;
+double RCUT = 2.3;
+double RCUT_AB = 2.3;
+double RCUT_BC = 2.3;
+double RADIUS = 0.68; /* Ionic Radius of Li+ */
+
+double DA = 0.1;
+
+int NX = 100;
+int NY = 100;
+int NZ = 100;
+int CUBE_TYPE = 1;
+
+void InitParam(PARAM *param){
+  param->atoms = 0;
+  param->steps = 0;
+  strcpy(param->infile, "");
+  strcpy(param->outfile, "");
+  strcpy(param->mode, "");
+  param->Aid = NULL;
+  param->Bid = NULL;
+  param->Cid = NULL;
+  strcpy(param->Aelem, "");
+  strcpy(param->Belem, "");
+  strcpy(param->Celem, "");
+  param->Atype = -1;
+  param->Btype = -1;
+  param->Ctype = -1;
+}
+
+void SetAtomsSteps(PARAM *param){
+  char buf[512];
+  int i;
+  FILE *f;
+
+  f = fopen(param->infile, "r");
+  printf("%s\n", param->infile);
+  for (i=0; i<4; i++) fgets(buf, sizeof(buf), f);
+  param->atoms = atoi(buf);
+  rewind(f);
+  for (i=0; fgets(buf, sizeof(buf), f) != NULL; i++);
+  param->steps = i/(param->atoms+9);
+  fclose(f);
+}
+
+int main(int argn, char** argv){
+  PARAM param;
+  
+  InitParam(&param);
+  SetArgment(argn,  argv, &param);
+  if (strcmp(param.mode, "msd") == 0) EstimateMSD(&param);
+  if (strcmp(param.mode, "gr") == 0) EstimateGr(&param);
+  if (strcmp(param.mode, "angle") == 0) EstimateAngle(&param);
+  if (strcmp(param.mode, "cube") == 0) EstimateCube(&param);
+  if (strcmp(param.mode, "cube_jump") == 0) EstimateCube_Jump(&param);
+  if (strcmp(param.mode, "cube_radius") == 0) EstimateCube_Radius(&param);
+  if (strcmp(param.mode, "vcorr") == 0) EstimateVelocityCorr(&param);
+  if (strcmp(param.mode, "rcorr") == 0) EstimateRotationCorr(&param);
+  if (strcmp(param.mode, "vanHove") == 0) EstimateVanHove(&param);
+
+}