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90 lines
2.3 KiB
C
90 lines
2.3 KiB
C
--- wrmm3.c.orig Tue Jan 21 09:53:02 1997
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+++ wrmm3.c Wed Sep 4 16:00:23 2002
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@@ -33,14 +33,17 @@
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int METHOD; /* 0 no cojugated pi system, 1 if conjugated pi system */
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int N; /* #of atoms */
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int IPRINT; /* Controls amount of printout */
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+ int MDERIV; /* Optimization termination; 0 for geometry, 1 for energy */
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int NSTR; /* Restricted motion data */
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int INIT; /* Minimize energy */
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int NCONST; /* Read in new constants ? */
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double TMAX; /* Max time */
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+ int KFIXTYP; /* Atom type check; 0 for yes, 1 for no */
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int NCON; /* Number of connected atoms */
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int NATTACH; /*Number of attached atoms */
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- double DEL; /* Termianation of geometry optimization */
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+ double DEL; /* Termination of geometry optimization, convergence limit */
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+ int ISPEED; /* Speed up minimization of crude structures, 0 is no, 1 is yes */
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int NSYMM;/* Number of symmetry matrices */
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int NX; /* Number of coordiante calcualtions or replacement cards */
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int NROT; /* Reorient */
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@@ -62,17 +65,20 @@
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strcpy(ID,OutfileName);
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/*------ CARD 1 -------*/
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- METHOD = 1;
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+ METHOD = 0;
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N = Atoms;
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IPRINT = 3;
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if (isdigit(OutputKeywords[0]))
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IPRINT = atoi(OutputKeywords);
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+ MDERIV = 1;
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NSTR = 0;
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INIT = 0;
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- NCONST = 0;
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+ NCONST = 1;
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TMAX = 999.0;
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/*------ CARD 2 -------*/
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+ KFIXTYP = 0;
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DEL = 0.00008;
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+ ISPEED = 0;
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NCON = connections;
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NATTACH = attachments;
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NSYMM = 0;
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@@ -86,22 +92,23 @@
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NDRIVE = 0;
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- fprintf(file1,"%-60s%d%4d %d %d %d %d%-5.0f\n",
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+ fprintf(file1,"%-60s%1d%4d%2d%1d%2d%2d%3d%5.0f\n",
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ID,
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METHOD,
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N,
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IPRINT,
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+ MDERIV,
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NSTR,
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INIT,
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NCONST,
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TMAX);
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- fprintf(file1,"%1d%4d%5s%4.5f%8s%5d%5d%5d%5d%5d%5d%5d%5d%10d%5d\n",
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- 0,
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+ fprintf(file1,"%1d%4d%5s%10.7f%5d%5d%5d%5d%5d%5d%5d%5d%5d%5s%5d%5d\n",
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+ KFIXTYP,
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NCON,
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"",
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DEL,
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- "",
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+ ISPEED,
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NATTACH,
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NSYMM,
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NX,
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@@ -110,6 +117,7 @@
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NDC,
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NCALC,
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HFORM,
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+ "",
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MVDW,
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NDRIVE);
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@@ -145,7 +153,7 @@
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get_output_type(i,"MM2",Type(i),temp_type,all_caps);
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type_name = atoi(temp_type);
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type_name = update_mm2_types(mol,i,type_name);
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- fprintf(file1," %8.5f %8.5f %8.5f%5d(%3d)\n",
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+ fprintf(file1,"%10.5f%10.5f%10.5f%5d(%3d)\n",
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X(i),
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Y(i),
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Z(i),
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